diff --git a/data/xTB0_parameters b/data/xTB0_parameters new file mode 100644 index 0000000000..4c9f997f3e --- /dev/null +++ b/data/xTB0_parameters @@ -0,0 +1,1799 @@ +$info +level 0 +name GFN0-xTB +doi 10.26434/chemrxiv.8326202.v1 +$globpar +ks 2.0000000 +kp 2.4868000 +kd 2.2700000 +kdiff 1.1241000 +ens 0.6000000 +enp -0.1000000 +end -0.2000000 +enscale4 4.0000000 +ipeashift 1.7806900 +srbshift 0.0537000 +srbpre -0.0129000 +srbexp 3.4847000 +srbken 0.5097000 +a1 0.8000000 +a2 4.6000000 +s8 2.8500000 +s9 0.0000000 +kexp 1.50000 +kexplight 1.50000 +renscale -0.0900000 +$end +$pairpar +$end +$Z= 1 Fri Nov 30 20:58:37 CET 2018 + ao=1s2s + lev= -11.9223639 -2.8061095 + exp= 1.2209169 2.0165983 + EN= 1.9200000 + GAM= -0.3023159 + KQAT2= 0.2473983 + KCNS= 0.7116904 + REPA= 2.1885472 + REPB= 1.2455414 + POLYS= -3.6355142 + KQS= 0.2591008 + XI= 1.2500000 + KAPPA= 0.0248762 + ALPG= 0.7490227 +$end +$Z= 2 Tue Dec 4 13:01:57 CET 2018 + ao=1s2p + lev= -20.9532631 -1.1297785 + exp= 1.5824890 1.6000000 + GAM= 0.7743046 + KQAT2= -0.7787934 + KCNS= -2.1046272 + KCNP= -3.7377613 + REPA= 2.2714498 + REPB= 1.3440060 + POLYS= -12.4694067 + POLYP= 5.1200420 + KQS= 0.0526662 + KQP= -1.7836600 + XI= 1.2912463 + KAPPA= 0.1342276 + ALPG= 0.4196569 +$end +$Z= 3 Mon Dec 3 11:55:06 CET 2018 + ao=2s2p + lev= -6.9971696 -3.2655741 + exp= 0.5005719 0.4658228 + GAM= 0.5303164 + KQAT2= -2.0181966 + KCNS= -0.0588643 + KCNP= 0.1229940 + REPA= 0.6634645 + REPB= 1.1710492 + POLYS= -9.1309270 + POLYP= 26.4549941 + KQS= 0.9636068 + KQP= 0.1933068 + XI= 0.8540050 + KAPPA= 0.0103048 + ALPG= 1.4256190 +$end +$Z= 4 Mon Dec 3 15:58:52 CET 2018 + ao=2s2p + lev= -9.8114460 -4.1691241 + exp= 0.9078603 1.0039670 + GAM= 0.2176474 + KQAT2= 0.2010595 + KCNS= 0.3659056 + KCNP= -0.0543602 + REPA= 0.9267640 + REPB= 2.9064151 + POLYS= -23.0556019 + POLYP= 12.2940049 + KQS= 0.8310555 + KQP= 0.8910197 + XI= 1.1723939 + KAPPA= -0.0352374 + ALPG= 2.0698743 +$end +$Z= 5 Mon Dec 3 15:49:41 CET 2018 + ao=2s2p + lev= -11.5274724 -7.1785553 + exp= 1.7660778 1.6244411 + GAM= 0.1956176 + KQAT2= 0.5604651 + KCNS= -3.0472261 + KCNP= 0.0556489 + REPA= 1.1164621 + REPB= 4.4020866 + POLYS= -13.0296301 + POLYP= -3.8000846 + KQS= 3.1865592 + KQP= 0.9002623 + XI= 1.1094487 + KAPPA= -0.0980031 + ALPG= 1.7358798 +$end +$Z= 6 Fri Nov 30 20:58:37 CET 2018 + ao=2s2p + lev= -15.7545853 -9.7975356 + exp= 1.9915841 1.7845353 + EN= 2.4800000 + GAM= 0.0308461 + KQAT2= 0.0908886 + KCNS= -5.5477603 + KCNP= 1.5631408 + REPA= 1.2680750 + REPB= 4.3101011 + POLYS= -12.8096830 + POLYP= -8.8232651 + KQS= 0.1683176 + KQP= 0.2988821 + XI= 1.3860275 + KAPPA= 0.0643920 + ALPG= 1.8288757 +$end +$Z= 7 Fri Nov 30 20:58:37 CET 2018 + ao=2s2p + lev= -18.8417536 -11.5390772 + exp= 2.3225221 2.0626548 + EN= 2.9700000 + GAM= 0.0559522 + KQAT2= -0.0630602 + KCNS= -0.2818725 + KCNP= 0.6027542 + REPA= 1.6211038 + REPB= 4.5460146 + POLYS= -12.6808155 + POLYP= -8.8038076 + KQS= 1.6770083 + KQP= -0.2856884 + XI= 1.5341534 + KAPPA= 0.1053273 + ALPG= 1.9346081 +$end +$Z= 8 Fri Nov 30 20:58:37 CET 2018 + ao=2s2p + lev= -17.9332316 -11.8400363 + exp= 2.6718248 2.2239915 + GAM= 0.0581228 + KQAT2= -0.0504985 + KCNS= -1.2537900 + KCNP= -0.2934837 + REPA= 2.1037547 + REPB= 4.7850603 + POLYS= -16.1325184 + POLYP= -5.5108569 + KQS= 0.5947188 + KQP= 0.0916715 + XI= 1.5378836 + KAPPA= 0.1394809 + ALPG= 1.6974795 +$end +$Z= 9 Mon Dec 3 10:20:47 CET 2018 + ao=2s2p + lev= -21.1766889 -12.0966829 + exp= 2.6161081 2.4319703 + EN= 3.5000000 + GAM= 0.1574017 + KQAT2= 0.0307638 + KCNS= 1.1952872 + KCNP= -0.2001469 + REPA= 2.2062651 + REPB= 7.3393960 + POLYS= -1.9980582 + POLYP= -15.3415612 + KQS= 0.8966240 + KQP= 0.2645049 + XI= 1.5890750 + KAPPA= 0.1276675 + ALPG= 0.8169179 +$end +$Z=10 Tue Dec 4 19:44:42 CET 2018 + ao=2s2p3d + lev= -23.8117049 -12.7315278 -2.6152816 + exp= 2.9809477 2.0785656 1.8460393 + EN= 3.5000000 + GAM= 0.6825784 + KQAT2= -0.4585161 + KCNS= -0.7969349 + KCNP= -0.3183102 + KCND= -0.2598776 + REPA= 1.9166982 + REPB= 4.2503997 + POLYS= -19.0634182 + POLYP= -17.9405285 + POLYD= 2.9172938 + KQS= 0.1394174 + KQP= 0.1181016 + KQD= -0.1235510 + XI= 1.2893646 + KAPPA= -0.1081936 + ALPG= 0.6138441 +$end +$Z=11 Mon Dec 3 15:13:05 CET 2018 + ao=3s3p + lev= -8.0168587 -3.5357541 + exp= 0.5467934 0.5633952 + GAM= 0.3922376 + KQAT2= -1.1795902 + KCNS= 0.6047597 + KCNP= 0.1676901 + REPA= 0.8129781 + REPB= 10.5220970 + POLYS= -1.9038223 + POLYP= 20.5158234 + KQS= 1.4578927 + KQP= -2.1216651 + XI= 0.7891208 + KAPPA= -0.0008132 + ALPG= 1.7294046 +$end +$Z=12 Mon Dec 3 15:03:18 CET 2018 + ao=3s3p3d + lev= -8.8996217 -3.3930267 -2.3704000 + exp= 1.0300807 0.7916346 0.8488197 + GAM= 0.5581866 + KQAT2= -0.5383484 + KCNS= 0.3066908 + KCNP= -0.0315587 + KCND= 0.3687894 + REPA= 0.8408742 + REPB= 7.7916659 + POLYS= -23.8821588 + POLYP= 6.2198335 + POLYD= 16.9907381 + KQS= -1.1457069 + KQP= 0.6192238 + KQD= -1.7052287 + XI= 0.9983021 + KAPPA= -0.0279860 + ALPG= 1.7925036 +$end +$Z=13 Mon Dec 3 14:48:51 CET 2018 + ao=3s3p3d + lev= -11.4217432 -5.5010511 -3.7796816 + exp= 1.2874433 1.0904909 0.8900769 + GAM= 0.3017510 + KQAT2= -0.2891414 + KCNS= -0.7913111 + KCNP= 0.3614827 + KCND= -0.8703979 + REPA= 0.8361156 + REPB= 11.3886282 + POLYS= -25.9314993 + POLYP= 10.0218349 + POLYD= 5.7458163 + KQS= 1.1373983 + KQP= -0.5030043 + KQD= -0.2180697 + XI= 0.9620847 + KAPPA= -0.0521436 + ALPG= 1.2156739 +$end +$Z=14 Mon Dec 3 14:30:41 CET 2018 + ao=3s3p3d + lev= -14.1305658 -8.2750304 -3.1140941 + exp= 1.4531665 1.9693476 1.0819287 + GAM= 0.1039137 + KQAT2= -0.2539732 + KCNS= 1.8789681 + KCNP= -0.8229514 + KCND= -0.3042044 + REPA= 0.8859465 + REPB= 13.9495563 + POLYS= -14.0752116 + POLYP= -18.0300640 + POLYD= 13.1379417 + KQS= -1.6833805 + KQP= 0.7676860 + KQD= -0.3164855 + XI= 1.0441134 + KAPPA= -0.0257206 + ALPG= 1.5314457 +$end +$Z=15 Mon Dec 3 12:53:27 CET 2018 + ao=3s3p3d + lev= -15.7071105 -9.8725694 -1.6270802 + exp= 1.8253512 1.7857588 1.6661366 + GAM= 0.2124917 + KQAT2= -0.4636669 + KCNS= 0.7048836 + KCNP= -0.2076245 + KCND= -0.9160855 + REPA= 1.0684151 + REPB= 16.7912135 + POLYS= -22.5131801 + POLYP= -15.1342971 + POLYD= 31.3131980 + KQS= 0.0638088 + KQP= -0.0488732 + KQD= 0.1144146 + XI= 1.4789559 + KAPPA= 0.1651461 + ALPG= 1.3730859 +$end +$Z=16 Mon Dec 3 12:24:23 CET 2018 + ao=3s3p3d + lev= -20.1581637 -11.1864809 -0.8356505 + exp= 1.8928587 1.9498486 1.6934107 + GAM= 0.0580720 + KQAT2= 0.0175812 + KCNS= -0.1240442 + KCNP= -0.0611739 + KCND= -0.0694984 + REPA= 1.1882871 + REPB= 13.3874290 + POLYS= -27.9640046 + POLYP= -12.6286929 + POLYD= 25.8298106 + KQS= -0.3628979 + KQP= -0.1162502 + KQD= 0.5229391 + XI= 1.3926377 + KAPPA= 0.0914418 + ALPG= 1.7936326 +$end +$Z=17 Di 5. Mär 21:25:35 CET 2019 + ao=3s3p3d + lev= -26.2723861 -12.3657994 -1.9017158 + exp= 2.4427851 2.0467885 2.2975192 + GAM= 0.2537467 + KQAT2= -0.4977269 + KCNS= 1.1846012 + KCNP= -0.0422548 + KCND= -1.0808918 + REPA= 1.4429448 + REPB= 13.9700526 + POLYS= -25.6075631 + POLYP= -14.2698415 + POLYD= 37.2632140 + KQS= -0.1771804 + KQP= 0.3541391 + KQD= 0.1082906 + XI= 1.4749100 + KAPPA= 0.1213634 + ALPG= 2.4255996 +$end +$Z=18 Tue Dec 4 20:03:15 CET 2018 + ao=3s3p3d + lev= -22.0270820 -14.3127631 -2.9389433 + exp= 2.4411522 2.0047267 1.9691892 + GAM= 0.5780354 + KQAT2= -1.8034383 + KCNS= -0.8330348 + KCNP= 0.1406891 + KCND= -0.2103496 + REPA= 1.1993811 + REPB= 14.4971987 + POLYS= -26.8745198 + POLYP= -16.3714740 + POLYD= 21.6207312 + KQS= 0.0581999 + KQP= 0.1172583 + KQD= 0.2579057 + XI= 1.2250415 + KAPPA= -0.0636298 + ALPG= 1.5891656 +$end +$Z=19 Sun Dec 9 18:48:46 CET 2018 + ao=4s4p + lev= -6.6921296 -3.1081605 + exp= 0.7780770 0.7000000 + EN= 1.4500000 + GAM= 0.3920658 + KQAT2= -0.2695403 + KCNS= 0.0431781 + KCNP= 0.2249671 + REPA= 0.5700050 + REPB= 13.8061512 + POLYS= 1.7106901 + POLYP= 24.4323336 + KQS= 1.4171788 + KQP= 0.6090963 + XI= 0.8162292 + KAPPA= -0.0045838 + ALPG= 2.1829647 +$end +$Z=20 Tue Dec 11 08:52:05 CET 2018 + ao=4s4p3d + lev= -8.0531971 -2.1761231 -0.2675983 + exp= 1.1200000 0.7483882 1.5500000 + EN= 1.8000000 + GAM= -0.0024897 + KQAT2= 0.2084025 + KCNS= 0.9861689 + KCNP= 0.8916793 + KCND= 0.3360490 + REPA= 0.8345430 + REPB= 13.9719788 + POLYS= -21.2288327 + POLYP= -3.2398787 + POLYD= 13.9882752 + KQS= -1.3567908 + KQP= 0.7982482 + KQD= -2.4352495 + XI= 1.1252036 + KAPPA= 0.0007509 + ALPG= 1.4177623 +$end +$Z=21 Sat Dec 8 21:57:50 CET 2018 + ao=3d4s4p + lev= -8.7129730 -9.0228950 -2.3954879 + exp= 1.6075504 1.0933429 1.0700000 + EN= 1.7300000 + GAM= -0.0061520 + KQAT2= -0.6961569 + KCNS= -0.4244589 + KCNP= -0.1039491 + KCND= 1.1290272 + REPA= 0.6840185 + REPB= 10.9127447 + POLYS= 5.3449585 + POLYP= 25.3716352 + POLYD= -31.0302574 + KQS= -1.2515726 + KQP= -0.2288979 + KQD= -0.1126341 + XI= 0.9641451 + KAPPA= -0.0307730 + ALPG= 1.5181399 +$end +$Z=22 Thu Dec 6 05:27:29 CET 2018 + ao=3d4s4p + lev= -8.5703364 -9.4933734 -2.2959946 + exp= 1.5158150 1.2148492 1.0965783 + GAM= 0.1663252 + KQAT2= -0.0444615 + KCNS= -2.6131513 + KCNP= -0.9668192 + KCND= 1.7000000 + REPA= 0.7915733 + REPB= 13.4067871 + POLYS= 21.1807596 + POLYP= 24.9345278 + POLYD= -26.2283413 + KQS= -2.6329946 + KQP= -0.5589503 + KQD= -0.6584541 + XI= 0.8810155 + KAPPA= -0.0286150 + ALPG= 1.9919805 +$end +$Z=23 Thu Dec 6 21:49:41 CET 2018 + ao=3d4s4p + lev= -8.7570928 -9.8674899 -1.2850031 + exp= 1.7421878 1.1888016 0.8934693 + GAM= 0.1051751 + KQAT2= -0.1157893 + KCNS= -0.3811876 + KCNP= -0.3240250 + KCND= 0.2890820 + REPA= 1.0676223 + REPB= 16.7322903 + POLYS= 7.0558197 + POLYP= 26.9000610 + POLYD= -31.3799774 + KQS= -2.8582869 + KQP= -0.9497022 + KQD= -0.1743943 + XI= 0.9741986 + KAPPA= -0.0341465 + ALPG= 1.7171675 +$end +$Z=24 Thu Dec 6 21:17:07 CET 2018 + ao=3d4s4p + lev= -8.8203392 -7.1020286 -1.3383282 + exp= 1.8634588 1.4228855 1.4932821 + GAM= 0.0009900 + KQAT2= -0.1506473 + KCNS= -4.8366149 + KCNP= -0.0547793 + KCND= 0.0727051 + REPA= 0.9216746 + REPB= 21.8192969 + POLYS= 2.0452996 + POLYP= 27.0253735 + POLYD= -15.1553980 + KQS= -0.6557652 + KQP= -1.1133287 + KQD= 0.5864026 + XI= 1.1029038 + KAPPA= -0.0419655 + ALPG= 2.0655063 +$end +$Z=25 Thu Dec 6 20:46:17 CET 2018 + ao=3d4s4p + lev= -9.5757701 -6.0802192 -3.7852117 + exp= 1.7327124 1.4062701 1.2782309 + GAM= 0.0976543 + KQAT2= -0.0193450 + KCNS= -1.5528487 + KCNP= -0.0750273 + KCND= 0.1000000 + REPA= 1.1151815 + REPB= 22.8754319 + POLYS= -2.9359221 + POLYP= 29.3785517 + POLYD= -27.4411979 + KQS= -2.1012472 + KQP= 0.0931727 + KQD= -0.2296589 + XI= 1.0076949 + KAPPA= -0.0088536 + ALPG= 1.3318009 +$end +$Z=26 Thu Dec 6 20:23:04 CET 2018 + ao=3d4s4p + lev= -10.1463332 -5.5418598 -3.7951519 + exp= 1.9253779 0.9262150 1.2346615 + GAM= 0.0612028 + KQAT2= 0.1358351 + KCNS= -3.0453727 + KCNP= -0.6034576 + KCND= 0.7000000 + REPA= 1.1883881 + REPB= 25.2196212 + POLYS= 6.2785647 + POLYP= 28.4073754 + POLYD= -25.0617776 + KQS= -2.1531278 + KQP= -1.3014729 + KQD= -0.2054193 + XI= 0.7744353 + KAPPA= -0.1001069 + ALPG= 1.3660068 +$end +$Z=27 Thu Dec 6 19:43:13 CET 2018 + ao=3d4s4p + lev= -10.5325577 -4.9644527 -2.6210546 + exp= 2.1305990 1.9253832 1.3966367 + GAM= 0.0561526 + KQAT2= -0.0258463 + KCNS= -0.8636611 + KCNP= 0.5404216 + KCND= 1.0000000 + REPA= 1.1895339 + REPB= 26.9753662 + POLYS= 2.7815688 + POLYP= 22.8556886 + POLYD= -22.1545572 + KQS= -1.6422305 + KQP= -0.2413613 + KQD= 0.1032325 + XI= 0.7554040 + KAPPA= -0.1190502 + ALPG= 1.5694128 +$end +$Z=28 Thu Dec 6 07:33:30 CET 2018 + ao=3d4s4p + lev= -10.5903637 -6.6362657 -2.3476564 + exp= 2.3227981 1.5682330 1.5655420 + GAM= 0.0899774 + KQAT2= -0.1389803 + KCNS= 1.7130286 + KCNP= -0.8594284 + KCND= 0.2045707 + REPA= 1.2692713 + REPB= 27.2652026 + POLYS= -6.3873757 + POLYP= 18.5067943 + POLYD= -20.6965198 + KQS= 0.0892590 + KQP= 0.6269495 + KQD= -0.0372394 + XI= 1.0182630 + KAPPA= -0.0726233 + ALPG= 1.2762644 +$end +$Z=29 Thu Dec 6 07:55:48 CET 2018 + ao=3d4s4p + lev= -11.3598265 -8.4558686 -3.0589423 + exp= 2.3709891 1.8409795 1.7423898 + GAM= 0.1313171 + KQAT2= 0.1832504 + KCNS= 0.2336012 + KCNP= -0.3151736 + KCND= 0.1150023 + REPA= 1.1734165 + REPB= 26.2195102 + POLYS= -9.3513228 + POLYP= 8.0361280 + POLYD= -25.4274699 + KQS= 0.0790442 + KQP= 0.0667641 + KQD= -0.2727800 + XI= 1.0316167 + KAPPA= -0.0219233 + ALPG= 1.0039549 +$end +$Z=30 Di 11. Dez 12:50:34 CET 2018 + ao=4s4p + lev= -11.0505242 -2.7759459 + exp= 1.4465300 1.2040440 + GAM= 0.5728071 + KQAT2= 0.2795320 + KCNS= 0.4980615 + KCNP= 0.5813466 + REPA= 1.0018764 + REPB= 14.3840374 + POLYS= -20.5283728 + POLYP= 18.3163734 + KQS= 0.5947695 + KQP= -0.3462432 + XI= 1.6317474 + KAPPA= 0.0641913 + ALPG= 0.7338863 +$end +$Z=31 Do 6. Dez 20:57:16 CET 2018 + ao=4s4p4d + lev= -11.2255436 -4.6379660 -0.5568933 + exp= 1.5059368 1.3063387 1.0909195 + GAM= 0.1741615 + KQAT2= -0.2653902 + KCNS= 0.5567111 + KCNP= 0.5748990 + KCND= -0.2131931 + REPA= 1.1597304 + REPB= 25.4102208 + POLYS= -25.9659007 + POLYP= 0.2493204 + POLYD= 31.9811359 + KQS= 0.8467361 + KQP= -0.2584210 + KQD= -0.5108585 + XI= 1.1186739 + KAPPA= -0.0103130 + ALPG= 3.2596250 +$end +$Z=32 Fr 7. Dez 03:03:42 CET 2018 + ao=4s4p4d + lev= -15.5640015 -9.1779578 -1.1917480 + exp= 1.8047369 1.7982376 1.0955633 + GAM= 0.2671888 + KQAT2= -0.3850791 + KCNS= 1.8775492 + KCNP= -1.1667497 + KCND= -0.1468127 + REPA= 1.1708353 + REPB= 43.7565690 + POLYS= -22.5969796 + POLYP= -13.0777911 + POLYD= 29.8243400 + KQS= 0.2348166 + KQP= -0.2410370 + KQD= -0.2772269 + XI= 1.0345958 + KAPPA= 0.0262628 + ALPG= 1.7530299 +$end +$Z=33 Fr 7. Dez 15:08:32 CET 2018 + ao=4s4p4d + lev= -16.8021037 -10.2020806 -0.1526587 + exp= 2.0023112 1.9021607 1.3993110 + GAM= 0.2351989 + KQAT2= -0.4048451 + KCNS= 0.3228237 + KCNP= -0.6260172 + KCND= 0.1759185 + REPA= 1.2085038 + REPB= 34.9344472 + POLYS= -27.5975320 + POLYP= -20.1579127 + POLYD= 33.9750529 + KQS= 1.1862714 + KQP= 1.3281349 + KQD= 0.6150681 + XI= 1.3090772 + KAPPA= 0.0222202 + ALPG= 1.5281792 +$end +$Z=34 Mi 5. Dez 15:03:51 CET 2018 + ao=4s4p4d + lev= -20.6883851 -11.3475165 -0.0925094 + exp= 2.2563431 2.1483129 1.8766631 + GAM= 0.0718104 + KQAT2= -0.0331375 + KCNS= -0.0314322 + KCNP= -0.4075826 + KCND= 0.6444935 + REPA= 1.1161800 + REPB= 22.8724870 + POLYS= -24.4009201 + POLYP= -18.4932335 + POLYD= 31.6569329 + KQS= 0.1524644 + KQP= 0.6961378 + KQD= -1.0725308 + XI= 1.4119283 + KAPPA= 0.0709954 + ALPG= 2.1837813 +$end +$Z=35 Mon Dec 3 11:01:18 CET 2018 + ao=4s4p4d + lev= -19.8975374 -11.6316818 -1.1601961 + exp= 2.5042181 2.1106542 1.9511992 + GAM= 0.3458143 + KQAT2= -0.3771185 + KCNS= -0.3614742 + KCNP= 0.3742490 + KCND= -0.6477093 + REPA= 1.3193094 + REPB= 34.2378269 + POLYS= -22.8480620 + POLYP= -20.4623921 + POLYD= 32.3160404 + KQS= -0.0337658 + KQP= 0.3715817 + KQD= -0.6430662 + XI= 1.4500674 + KAPPA= 0.0422244 + ALPG= 2.1642027 +$end +$Z=36 Tue Dec 4 20:22:49 CET 2018 + ao=4s4p4d + lev= -17.7445664 -13.3156057 -1.3999865 + exp= 2.7659636 2.1692369 1.8254810 + GAM= 0.8203265 + KQAT2= -0.1964130 + KCNS= -0.3657585 + KCNP= -0.0288971 + KCND= 0.0662612 + REPA= 0.7670615 + REPB= 15.1027639 + POLYS= -29.6544708 + POLYP= -11.8101528 + POLYD= 26.3649672 + KQS= -0.0658049 + KQP= 0.0634599 + KQD= 1.3725483 + XI= 1.1746889 + KAPPA= -0.0308245 + ALPG= 2.7280594 +$end +$Z=37 Mon Dec 10 20:39:11 CET 2018 + ao=5s5p + lev= -6.6590644 -3.2967564 + exp= 0.6993851 0.8209591 + EN= 1.5000000 + GAM= 0.4287770 + KQAT2= 1.5782426 + KCNS= 0.2927284 + KCNP= 0.4327208 + REPA= 0.6171015 + REPB= 39.1086736 + POLYS= -3.9550260 + POLYP= 17.8102922 + KQS= -2.1110486 + KQP= -1.3455843 + XI= 0.6686200 + KAPPA= 0.0086249 + ALPG= 0.7838049 +$end +$Z=38 Tue Dec 11 08:12:25 CET 2018 + ao=5s5p4d + lev= -6.3552773 -1.6881756 -0.1094950 + exp= 1.1429377 0.8089888 1.5500000 + EN= 1.5000000 + GAM= 0.2667067 + KQAT2= 0.1783732 + KCNS= 0.8783924 + KCNP= 0.5717898 + KCND= 0.3126696 + REPA= 0.8421909 + REPB= 32.7340796 + POLYS= -20.4705547 + POLYP= -5.6623775 + POLYD= 1.1533441 + KQS= -0.7184537 + KQP= 0.0777799 + KQD= -0.8135551 + XI= 1.0744648 + KAPPA= -0.0237146 + ALPG= 1.4274742 +$end +$Z=39 Sat Dec 15 16:06:54 CET 2018 + ao=4d5s5p + lev= -7.3282377 -10.5232537 -1.2841045 + exp= 1.7000000 1.2510491 1.0686497 + EN= 1.5500000 + GAM= 0.0873658 + KQAT2= -0.5462958 + KCNS= 0.8433168 + KCNP= -0.0730286 + KCND= 0.3976138 + REPA= 0.6513468 + REPB= 18.6398784 + POLYS= -14.8904419 + POLYP= 32.7512297 + POLYD= -24.8248233 + KQS= 1.1237295 + KQP= -0.9370621 + KQD= 0.1974924 + XI= 0.9107813 + KAPPA= -0.0721798 + ALPG= 1.8023947 +$end +$Z=40 Fri Dec 14 20:06:11 CET 2018 + ao=4d5s5p + lev= -8.3528075 -9.4151949 -1.9905675 + exp= 1.7925035 1.5123924 1.1495969 + GAM= 0.0599431 + KQAT2= -0.1563616 + KCNS= 1.0938012 + KCNP= -0.6167863 + KCND= 0.1437786 + REPA= 0.6906528 + REPB= 22.6163764 + POLYS= -1.2323670 + POLYP= 31.3521888 + POLYD= -25.4108005 + KQS= -3.1290732 + KQP= -0.6950275 + KQD= 0.2953364 + XI= 0.7876056 + KAPPA= -0.0848810 + ALPG= 1.6093288 +$end +$Z=41 Thu Dec 13 21:04:05 CET 2018 + ao=4d5s5p + lev= -8.9909092 -9.3825305 -1.0846865 + exp= 1.7107755 1.3747235 0.7765805 + GAM= 0.1581972 + KQAT2= 0.2100641 + KCNS= 1.5858874 + KCNP= -0.2495775 + KCND= -0.7270306 + REPA= 0.8705783 + REPB= 27.6545601 + POLYS= -20.1589551 + POLYP= 23.9125590 + POLYD= -28.9368791 + KQS= -1.5564962 + KQP= -0.4070963 + KQD= -0.0034815 + XI= 1.0039889 + KAPPA= -0.0402828 + ALPG= 1.3834349 +$end +$Z=42 Thu Dec 13 15:49:52 CET 2018 + ao=4d5s5p + lev= -8.3391136 -5.0423265 -3.3157522 + exp= 1.7502703 1.5772858 1.4297760 + GAM= 0.1716374 + KQAT2= 0.5064106 + KCNS= 0.1240865 + KCNP= -0.6514497 + KCND= 0.8912258 + REPA= 0.9711021 + REPB= 37.8625561 + POLYS= 10.4647630 + POLYP= 25.7071394 + POLYD= -27.1881494 + KQS= -0.5021863 + KQP= -2.0445824 + KQD= 0.4028728 + XI= 0.9225265 + KAPPA= -0.0372396 + ALPG= 1.1740977 +$end +$Z=43 Thu Dec 13 08:51:13 CET 2018 + ao=4d5s5p + lev= -9.5934551 -4.1238201 -2.8210863 + exp= 1.9777411 2.0982690 1.4810776 + GAM= 0.2721649 + KQAT2= 0.0670438 + KCNS= -0.0695215 + KCNP= -0.2651591 + KCND= 0.0906910 + REPA= 1.0252504 + REPB= 40.9844265 + POLYS= 17.2824035 + POLYP= 26.9750840 + POLYD= -27.0119119 + KQS= -3.2915311 + KQP= -1.3215133 + KQD= -0.0229317 + XI= 0.9035515 + KAPPA= -0.0027043 + ALPG= 1.5768259 +$end +$Z=44 Thu Dec 13 05:23:42 CET 2018 + ao=4d5s5p + lev= -10.4178466 -4.6661993 -4.3910247 + exp= 2.0243462 2.3480304 1.6149520 + GAM= 0.2817608 + KQAT2= 0.2937971 + KCNS= 0.3318922 + KCNP= -0.2027599 + KCND= 0.1037674 + REPA= 0.9847071 + REPB= 30.0686254 + POLYS= 6.3119382 + POLYP= 27.7664661 + POLYD= -26.3813902 + KQS= -1.9247370 + KQP= -3.0950796 + KQD= 0.0242021 + XI= 1.0332301 + KAPPA= 0.0525839 + ALPG= 1.3205263 +$end +$Z=45 Tue Dec 11 17:13:20 CET 2018 + ao=4d5s5p + lev= -11.2407436 -6.3230998 -2.7898020 + exp= 2.3713759 2.1418555 1.5716934 + GAM= 0.1391572 + KQAT2= 0.0788835 + KCNS= 0.0444124 + KCNP= -0.2052962 + KCND= 0.1091464 + REPA= 1.0559061 + REPB= 35.5737255 + POLYS= 1.1913117 + POLYP= 25.1398088 + POLYD= -19.0998367 + KQS= -1.6523781 + KQP= -0.2966759 + KQD= -0.2394570 + XI= 1.0293975 + KAPPA= 0.0051192 + ALPG= 1.4259466 +$end +$Z=46 Mon Dec 3 20:24:37 CET 2018 + ao=4d5s5p + lev= -11.0477513 -7.5245955 -1.3458846 + exp= 2.3655400 2.0465727 1.7370737 + GAM= 0.1175925 + KQAT2= 0.4874039 + KCNS= -0.6534170 + KCNP= 0.0773043 + KCND= 0.1035578 + REPA= 1.0645317 + REPB= 28.4443233 + POLYS= 7.5528381 + POLYP= 31.6028255 + POLYD= -24.7810390 + KQS= -2.2410456 + KQP= -1.0409758 + KQD= -0.5186905 + XI= 1.0549549 + KAPPA= 0.0188401 + ALPG= 1.1499748 +$end +$Z=47 Fri Dec 7 18:03:16 CET 2018 + ao=4d5s5p + lev= -10.7029327 -9.0008211 -3.1175174 + exp= 3.1103872 1.7772461 1.2958832 + GAM= 0.2316104 + KQAT2= -0.4078822 + KCNS= -0.2041670 + KCNP= -0.4941126 + KCND= 0.0507145 + REPA= 0.9139636 + REPB= 25.9740558 + POLYS= -7.4614740 + POLYP= 11.9171585 + POLYD= -24.0147360 + KQS= -2.6933989 + KQP= 1.6377067 + KQD= 0.4579394 + XI= 1.2356867 + KAPPA= 0.0103998 + ALPG= 0.7013009 +$end +$Z=48 Mi 5. Dez 14:10:23 CET 2018 + ao=5s5p + lev= -12.0082253 -2.6607618 + exp= 1.7646331 1.3127608 + GAM= 0.2256303 + KQAT2= 0.2261002 + KCNS= 1.0104763 + KCNP= -1.0742210 + REPA= 0.9095541 + REPB= 28.8257081 + POLYS= -21.1131335 + POLYP= 24.2291269 + KQS= 0.6273704 + KQP= -0.1339630 + XI= 1.2793315 + KAPPA= 0.0000549 + ALPG= 1.2374416 +$end +$Z=49 Di 11. Dez 22:15:31 CET 2018 + ao=5s5p5d + lev= -12.8089312 -4.9517162 -0.6628616 + exp= 1.7863485 1.4997607 1.1650646 + GAM= 0.1230459 + KQAT2= -0.4403034 + KCNS= 0.4647355 + KCNP= -0.0995082 + KCND= -0.2852205 + REPA= 0.9965441 + REPB= 53.9657064 + POLYS= -28.0671409 + POLYP= -2.1607305 + POLYD= 30.6807055 + KQS= 0.6476509 + KQP= -0.3983757 + KQD= -0.5489296 + XI= 1.1145650 + KAPPA= 0.0087717 + ALPG= 1.3799991 +$end +$Z=50 Di 11. Dez 18:35:10 CET 2018 + ao=5s5p5d + lev= -20.5912595 -8.8280995 -2.6074284 + exp= 2.2482408 1.8768725 1.1662079 + GAM= 0.0141941 + KQAT2= -0.2304807 + KCNS= 1.6446031 + KCNP= -1.0004245 + KCND= -0.8549641 + REPA= 1.0676257 + REPB= 88.0203443 + POLYS= -21.2192117 + POLYP= -7.2356588 + POLYD= 12.8333865 + KQS= 0.3428358 + KQP= -0.0107237 + KQD= -0.0368582 + XI= 1.1214927 + KAPPA= -0.0237228 + ALPG= 1.8528424 +$end +$Z=51 Di 11. Dez 15:25:09 CET 2018 + ao=5s5p5d + lev= -19.1309518 -9.2461857 0.3120269 + exp= 2.5053498 1.9880208 1.7329511 + GAM= 0.0188612 + KQAT2= -0.3614513 + KCNS= -0.5778929 + KCNP= 0.7863872 + KCND= -0.0005389 + REPA= 1.0759855 + REPB= 82.7978295 + POLYS= -25.9808690 + POLYP= -16.8015404 + POLYD= 34.5734795 + KQS= 0.2761934 + KQP= 0.3213207 + KQD= 0.8605258 + XI= 1.2123167 + KAPPA= 0.0169656 + ALPG= 1.8497568 +$end +$Z=52 Mo 10. Dez 22:20:37 CET 2018 + ao=5s5p5d + lev= -18.8494281 -11.4037354 -0.5155777 + exp= 2.5955339 2.1294865 1.8137622 + GAM= 0.0230207 + KQAT2= -0.0339759 + KCNS= 1.2681267 + KCNP= -0.4141598 + KCND= 0.3085079 + REPA= 0.8659486 + REPB= 39.3120212 + POLYS= -21.3500803 + POLYP= -20.8344096 + POLYD= 36.7357631 + KQS= -0.6640266 + KQP= 0.6301827 + KQD= -1.2044909 + XI= 1.4003158 + KAPPA= 0.0924186 + ALPG= 2.0159294 +$end +$Z=53 Mon Dec 3 11:30:27 CET 2018 + ao=5s5p5d + lev= -17.9130306 -11.6266388 -1.4119025 + exp= 2.1518600 2.1826296 1.7939636 + GAM= 0.3644113 + KQAT2= -0.1031505 + KCNS= -0.7187128 + KCNP= 0.4073371 + KCND= -0.3576737 + REPA= 0.9301733 + REPB= 49.7072042 + POLYS= -27.3671183 + POLYP= -19.6222114 + POLYD= 33.1425727 + KQS= 0.1264617 + KQP= 0.1662148 + KQD= 0.0032647 + XI= 1.4255511 + KAPPA= 0.0352884 + ALPG= 1.2903708 +$end +$Z=54 Tue Dec 4 20:43:11 CET 2018 + ao=5s5p5d + lev= -15.8963959 -12.6153098 -0.9187936 + exp= 3.1987630 2.2995227 1.7893151 + GAM= 0.1668461 + KQAT2= -0.1821550 + KCNS= -0.1384278 + KCNP= 0.0156952 + KCND= -0.0051988 + REPA= 0.8139884 + REPB= 45.1199137 + POLYS= -29.8202170 + POLYP= -16.6117503 + POLYD= 21.1953313 + KQS= -0.1330582 + KQP= 0.0494917 + KQD= 2.8529059 + XI= 1.1640198 + KAPPA= -0.0091444 + ALPG= 2.0199161 +$end +$Z=55 Tue Dec 11 10:12:06 CET 2018 + ao=6s6p + lev= -6.2935338 -3.2602182 + exp= 0.7514304 0.6791606 + EN= 1.5000000 + GAM= 0.5167533 + KQAT2= 0.9414952 + KCNS= 0.1307258 + KCNP= 0.0901257 + REPA= 0.5842740 + REPB= 55.2536842 + POLYS= -12.1334296 + POLYP= 18.8696470 + KQS= -0.9632540 + KQP= -0.3851189 + XI= 0.4685133 + KAPPA= 0.0192916 + ALPG= 0.9530522 +$end +$Z=56 Tue Dec 11 08:30:40 CET 2018 + ao=6s6p5d + lev= -5.6796095 -2.5183292 -0.8391169 + exp= 1.2995061 0.7121741 1.6000000 + EN= 1.6000000 + GAM= 0.1979578 + KQAT2= 0.7618755 + KCNS= 0.5149152 + KCNP= 0.4850276 + KCND= 0.2866773 + REPA= 0.8070627 + REPB= 50.0381164 + POLYS= -22.8455123 + POLYP= -9.9836860 + POLYD= 3.4483973 + KQS= -0.9508608 + KQP= -0.3461083 + KQD= -1.0044558 + XI= 1.0687873 + KAPPA= -0.0154483 + ALPG= 1.5015025 +$end +$Z=57 Mo 17. Dez 14:03:57 CET 2018 + ao=5d6s6p + lev= -8.1422087 -11.6440990 -0.8239123 + exp= 1.9000000 1.4262742 1.3072774 + EN= 1.5000000 + GAM= 0.0345176 + KQAT2= -0.7252284 + KCNS= 0.6268874 + KCNP= -0.0242200 + KCND= 0.2955699 + REPA= 0.6961124 + REPB= 48.0939804 + POLYS= -15.6183059 + POLYP= 33.4790937 + POLYD= -25.5526873 + KQS= 0.8353349 + KQP= -0.6965739 + KQD= 0.1247060 + XI= 0.9335398 + KAPPA= -0.0736833 + ALPG= 2.1917012 +$end +$Z=58 Sat Dec 22 14:19:41 CET 2018 + ao=5d6s6p + lev= -8.2709324 -11.3009295 -3.2425383 + exp= 1.8651798 1.5610733 1.2837815 + EN= 1.5000000 + GAM= 0.0240233 + KQAT2= -0.8403891 + KCNS= 0.7756608 + KCNP= -0.0004407 + KCND= 0.6487575 + REPA= 0.7599095 + REPB= 46.1827790 + POLYS= -15.6451743 + POLYP= 25.9295566 + POLYD= -31.4845028 + KQS= 0.2963503 + KQP= -0.5819361 + KQD= 0.2692711 + XI= 1.0573550 + KAPPA= -0.0064191 + ALPG= 1.9134370 +$end +$Z=59 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -8.3037702 -11.1705313 -3.1342334 + exp= 1.8755508 1.5679201 1.2726347 + EN= 1.5000000 + GAM= 0.0246333 + KQAT2= -0.8014986 + KCNS= 0.7945053 + KCNP= -0.0004327 + KCND= 0.6284641 + REPA= 0.7667071 + REPB= 46.0844595 + POLYS= -15.6344636 + POLYP= 26.1418329 + POLYD= -31.4071167 + KQS= 0.3049667 + KQP= -0.5242933 + KQD= 0.2546408 + XI= 1.0532043 + KAPPA= -0.0093012 + ALPG= 1.9897910 +$end +$Z=60 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -8.3366080 -11.0401330 -3.0259285 + exp= 1.8859217 1.5747669 1.2614880 + EN= 1.5000000 + GAM= 0.0252433 + KQAT2= -0.7626081 + KCNS= 0.8133498 + KCNP= -0.0004248 + KCND= 0.6081707 + REPA= 0.7735047 + REPB= 45.9861400 + POLYS= -15.6237528 + POLYP= 26.3541092 + POLYD= -31.3297306 + KQS= 0.3135831 + KQP= -0.4666506 + KQD= 0.2400105 + XI= 1.0490537 + KAPPA= -0.0121833 + ALPG= 2.0661450 +$end +$Z=61 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -8.3694458 -10.9097347 -2.9176236 + exp= 1.8962926 1.5816137 1.2503412 + EN= 1.5000000 + GAM= 0.0258532 + KQAT2= -0.7237176 + KCNS= 0.8321944 + KCNP= -0.0004169 + KCND= 0.5878773 + REPA= 0.7803023 + REPB= 45.8878205 + POLYS= -15.6130421 + POLYP= 26.5663856 + POLYD= -31.2523445 + KQS= 0.3221996 + KQP= -0.4090079 + KQD= 0.2253803 + XI= 1.0449031 + KAPPA= -0.0150654 + ALPG= 2.1424991 +$end +$Z=62 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -8.4022836 -10.7793365 -2.8093186 + exp= 1.9066636 1.5884605 1.2391944 + EN= 1.5000000 + GAM= 0.0264632 + KQAT2= -0.6848271 + KCNS= 0.8510389 + KCNP= -0.0004089 + KCND= 0.5675839 + REPA= 0.7870999 + REPB= 45.7895010 + POLYS= -15.6023314 + POLYP= 26.7786619 + POLYD= -31.1749584 + KQS= 0.3308160 + KQP= -0.3513652 + KQD= 0.2107500 + XI= 1.0407524 + KAPPA= -0.0179475 + ALPG= 2.2188531 +$end +$Z=63 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -8.4351215 -10.6489382 -2.7010137 + exp= 1.9170345 1.5953073 1.2280476 + EN= 1.5000000 + GAM= 0.0270732 + KQAT2= -0.6459366 + KCNS= 0.8698834 + KCNP= -0.0004010 + KCND= 0.5472904 + REPA= 0.7938975 + REPB= 45.6911815 + POLYS= -15.5916207 + POLYP= 26.9909382 + POLYD= -31.0975723 + KQS= 0.3394324 + KQP= -0.2937224 + KQD= 0.1961197 + XI= 1.0366018 + KAPPA= -0.0208296 + ALPG= 2.2952071 +$end +$Z=64 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -8.4679593 -10.5185399 -2.5927088 + exp= 1.9274054 1.6021541 1.2169008 + EN= 1.5000000 + GAM= 0.0276832 + KQAT2= -0.6070461 + KCNS= 0.8887279 + KCNP= -0.0003930 + KCND= 0.5269970 + REPA= 0.8006951 + REPB= 45.5928620 + POLYS= -15.5809100 + POLYP= 27.2032146 + POLYD= -31.0201862 + KQS= 0.3480488 + KQP= -0.2360797 + KQD= 0.1814894 + XI= 1.0324512 + KAPPA= -0.0237117 + ALPG= 2.3715611 +$end +$Z=65 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -8.5007971 -10.3881417 -2.4844039 + exp= 1.9377764 1.6090009 1.2057541 + EN= 1.5000000 + GAM= 0.0282931 + KQAT2= -0.5681557 + KCNS= 0.9075725 + KCNP= -0.0003851 + KCND= 0.5067036 + REPA= 0.8074927 + REPB= 45.4945424 + POLYS= -15.5701992 + POLYP= 27.4154909 + POLYD= -30.9428001 + KQS= 0.3566653 + KQP= -0.1784370 + KQD= 0.1668591 + XI= 1.0283005 + KAPPA= -0.0265938 + ALPG= 2.4479151 +$end +$Z=66 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -8.5336349 -10.2577434 -2.3760990 + exp= 1.9481473 1.6158477 1.1946073 + EN= 1.5000000 + GAM= 0.0289031 + KQAT2= -0.5292652 + KCNS= 0.9264170 + KCNP= -0.0003772 + KCND= 0.4864102 + REPA= 0.8142903 + REPB= 45.3962229 + POLYS= -15.5594885 + POLYP= 27.6277672 + POLYD= -30.8654140 + KQS= 0.3652817 + KQP= -0.1207942 + KQD= 0.1522288 + XI= 1.0241499 + KAPPA= -0.0294759 + ALPG= 2.5242691 +$end +$Z=67 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -8.5664727 -10.1273451 -2.2677941 + exp= 1.9585183 1.6226945 1.1834605 + EN= 1.5000000 + GAM= 0.0295131 + KQAT2= -0.4903747 + KCNS= 0.9452615 + KCNP= -0.0003692 + KCND= 0.4661168 + REPA= 0.8210879 + REPB= 45.2979034 + POLYS= -15.5487778 + POLYP= 27.8400436 + POLYD= -30.7880279 + KQS= 0.3738981 + KQP= -0.0631515 + KQD= 0.1375985 + XI= 1.0199992 + KAPPA= -0.0323580 + ALPG= 2.6006231 +$end +$Z=68 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -8.5993105 -9.9969469 -2.1594891 + exp= 1.9688892 1.6295413 1.1723137 + EN= 1.5000000 + GAM= 0.0301230 + KQAT2= -0.4514842 + KCNS= 0.9641060 + KCNP= -0.0003613 + KCND= 0.4458234 + REPA= 0.8278855 + REPB= 45.1995839 + POLYS= -15.5380671 + POLYP= 28.0523199 + POLYD= -30.7106418 + KQS= 0.3825146 + KQP= -0.0055088 + KQD= 0.1229683 + XI= 1.0158486 + KAPPA= -0.0352400 + ALPG= 2.6769771 +$end +$Z=69 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -8.6321483 -9.8665486 -2.0511842 + exp= 1.9792601 1.6363881 1.1611670 + EN= 1.5000000 + GAM= 0.0307330 + KQAT2= -0.4125937 + KCNS= 0.9829505 + KCNP= -0.0003534 + KCND= 0.4255300 + REPA= 0.8346831 + REPB= 45.1012644 + POLYS= -15.5273563 + POLYP= 28.2645962 + POLYD= -30.6332557 + KQS= 0.3911310 + KQP= 0.0521340 + KQD= 0.1083380 + XI= 1.0116980 + KAPPA= -0.0381221 + ALPG= 2.7533312 +$end +$Z=70 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -8.6649861 -9.7361503 -1.9428793 + exp= 1.9896311 1.6432350 1.1500202 + EN= 1.5000000 + GAM= 0.0313430 + KQAT2= -0.3737032 + KCNS= 1.0017951 + KCNP= -0.0003454 + KCND= 0.4052365 + REPA= 0.8414808 + REPB= 45.0029449 + POLYS= -15.5166456 + POLYP= 28.4768726 + POLYD= -30.5558696 + KQS= 0.3997474 + KQP= 0.1097767 + KQD= 0.0937077 + XI= 1.0075473 + KAPPA= -0.0410042 + ALPG= 2.8296852 +$end +$Z=71 Sat Dec 22 14:19:41 CET 2018 + ao=5d6s6p + lev= -8.6978239 -9.6057521 -1.8345744 + exp= 2.0000020 1.6500818 1.1388734 + EN= 1.5000000 + GAM= 0.0319529 + KQAT2= -0.3348127 + KCNS= 1.0206396 + KCNP= -0.0003375 + KCND= 0.3849431 + REPA= 0.8482784 + REPB= 44.9046254 + POLYS= -15.5059349 + POLYP= 28.6891489 + POLYD= -30.4784835 + KQS= 0.4083638 + KQP= 0.1674194 + KQD= 0.0790774 + XI= 1.0033967 + KAPPA= -0.0438863 + ALPG= 2.9060392 +$end +$Z=72 Sat Dec 15 00:03:01 CET 2018 + ao=5d6s6p + lev= -8.3270480 -9.2677188 -0.9691591 + exp= 2.0923623 1.6165437 1.2872624 + GAM= 0.0262881 + KQAT2= -0.1572535 + KCNS= 1.4365678 + KCNP= -0.1607540 + KCND= 0.2182218 + REPA= 0.8803684 + REPB= 41.1538255 + POLYS= -3.9147090 + POLYP= 32.6961810 + POLYD= -32.9129200 + KQS= 0.2914598 + KQP= 0.2000813 + KQD= 0.1081073 + XI= 0.8612827 + KAPPA= -0.0894776 + ALPG= 1.6423047 +$end +$Z=73 Thu Dec 13 22:08:25 CET 2018 + ao=5d6s6p + lev= -9.1503016 -10.5247435 -0.9450823 + exp= 1.7483083 1.6551025 1.0233550 + GAM= 0.1715396 + KQAT2= 0.0625598 + KCNS= 1.0205952 + KCNP= -0.2748425 + KCND= -0.3320988 + REPA= 0.9915500 + REPB= 46.6524574 + POLYS= -22.3008469 + POLYP= 29.8354016 + POLYD= -29.6033096 + KQS= -1.8120352 + KQP= 1.5015902 + KQD= -0.0324750 + XI= 1.0422031 + KAPPA= -0.0333583 + ALPG= 1.3567622 +$end +$Z=74 Thu Dec 13 19:07:31 CET 2018 + ao=5d6s6p + lev= -9.6425716 -8.4038882 -0.4830525 + exp= 2.0080568 2.1084082 1.7641136 + GAM= 0.1803633 + KQAT2= -0.1822002 + KCNS= 2.9046502 + KCNP= 0.0361699 + KCND= -0.1600400 + REPA= 0.9875716 + REPB= 53.4995959 + POLYS= 0.9644129 + POLYP= 45.9433028 + POLYD= -24.8055364 + KQS= -1.5162303 + KQP= -0.5627344 + KQD= -0.0063703 + XI= 0.7633168 + KAPPA= -0.0154963 + ALPG= 1.8966648 +$end +$Z=75 Thu Dec 13 13:18:42 CET 2018 + ao=5d6s6p + lev= -10.2383908 -4.9432345 -1.3549000 + exp= 2.3094018 1.9812974 1.7312087 + GAM= 0.3631824 + KQAT2= -0.0546542 + KCNS= 1.1515463 + KCNP= -0.0359938 + KCND= -0.3512912 + REPA= 1.1535600 + REPB= 73.8197012 + POLYS= 30.3500314 + POLYP= 38.2110386 + POLYD= -28.0450462 + KQS= -0.9565221 + KQP= -0.4840866 + KQD= -0.7237461 + XI= 0.6019707 + KAPPA= -0.0121092 + ALPG= 0.8253100 +$end +$Z=76 Thu Dec 13 06:25:56 CET 2018 + ao=5d6s6p + lev= -10.0139372 -5.4818074 -2.6947002 + exp= 2.3795997 2.2387289 1.9527035 + GAM= 0.3010980 + KQAT2= 0.3585959 + KCNS= 0.3746916 + KCNP= -0.0800203 + KCND= -0.1295399 + REPA= 1.1418384 + REPB= 59.6567627 + POLYS= 7.6941848 + POLYP= 24.2318877 + POLYD= -27.3810511 + KQS= -1.7054596 + KQP= -0.5268454 + KQD= -0.2408914 + XI= 0.7499393 + KAPPA= -0.0744239 + ALPG= 0.7412219 +$end +$Z=77 Tue Dec 11 20:14:10 CET 2018 + ao=5d6s6p + lev= -11.1406750 -7.5775954 -3.8917827 + exp= 2.5582242 2.5114785 1.8368726 + GAM= 0.1100299 + KQAT2= 0.0403085 + KCNS= -0.1285049 + KCNP= 0.1466161 + KCND= 0.0829261 + REPA= 1.1434832 + REPB= 50.0720023 + POLYS= 2.4984632 + POLYP= 17.4846076 + POLYD= -24.0537099 + KQS= -1.8847069 + KQP= -0.4888169 + KQD= -0.1606430 + XI= 0.9511744 + KAPPA= 0.0050138 + ALPG= 1.0350883 +$end +$Z=78 Fri Dec 7 21:40:47 CET 2018 + ao=5d6s6p + lev= -11.3162420 -8.8896294 -3.0510272 + exp= 2.7100253 2.3315088 1.8622968 + GAM= 0.0277514 + KQAT2= 0.4160851 + KCNS= 0.8632843 + KCNP= 1.3889222 + KCND= -0.1831911 + REPA= 1.1783705 + REPB= 49.4064531 + POLYS= 3.2909380 + POLYP= 15.9983967 + POLYD= -23.9093136 + KQS= -1.7277302 + KQP= -1.6224161 + KQD= -0.4690687 + XI= 0.9357472 + KAPPA= -0.0153757 + ALPG= 0.9692278 +$end +$Z=79 Mon Dec 3 20:47:02 CET 2018 + ao=5d6s6p + lev= -12.1009764 -9.5056791 -2.2886714 + exp= 3.1211282 2.3912459 1.9835079 + GAM= 0.0554975 + KQAT2= 0.5364732 + KCNS= -0.3352364 + KCNP= -0.6229470 + KCND= 0.0937469 + REPA= 1.0591477 + REPB= 44.5201114 + POLYS= -10.1996894 + POLYP= 15.4067726 + POLYD= -18.2423967 + KQS= -3.8714610 + KQP= 1.0468549 + KQD= 0.5645830 + XI= 1.3555382 + KAPPA= -0.0029221 + ALPG= 1.0048087 +$end +$Z=80 Do 6. Dez 12:23:07 CET 2018 + ao=6s6p + lev= -12.1695315 -2.6656574 + exp= 2.1719281 1.5852934 + GAM= 0.7723231 + KQAT2= 0.1234906 + KCNS= 0.6338123 + KCNP= -1.6974940 + REPA= 0.9794378 + REPB= 39.7677937 + POLYS= -20.1460848 + POLYP= 21.0720923 + KQS= 1.2916136 + KQP= -0.3520016 + XI= 1.2006726 + KAPPA= 0.0239125 + ALPG= 2.3138674 +$end +$Z=81 Do 13. Dez 16:36:38 CET 2018 + ao=6s6p + lev= -20.1640068 -4.9875823 + exp= 2.5798532 1.8750064 + GAM= 0.1287718 + KQAT2= -0.5902190 + KCNS= -0.1035095 + KCNP= 0.2609025 + REPA= 1.2439938 + REPB= 58.8051943 + POLYS= -24.8474969 + POLYP= 5.5030401 + KQS= 2.7768835 + KQP= -1.1939420 + XI= 1.2092025 + KAPPA= 0.0183012 + ALPG= 2.8055966 +$end +$Z=82 Mi 12. Dez 20:07:25 CET 2018 + ao=6s6p + lev= -22.0691007 -8.1233437 + exp= 2.8266565 1.9846021 + GAM= 0.1034598 + KQAT2= 0.0731828 + KCNS= -1.9929968 + KCNP= 1.7808807 + REPA= 1.0437958 + REPB= 103.0123579 + POLYS= -27.4676742 + POLYP= -6.2449210 + KQS= -0.1764125 + KQP= 0.6143160 + XI= 1.1736669 + KAPPA= -0.0238011 + ALPG= 3.0968677 +$end +$Z=83 Mi 12. Dez 18:47:26 CET 2018 + ao=6s6p + lev= -19.8457402 -8.1841396 + exp= 3.0792898 2.1104258 + GAM= 0.0114935 + KQAT2= 0.1795929 + KCNS= -0.2029156 + KCNP= 0.4586688 + REPA= 1.1391049 + REPB= 85.5566053 + POLYS= -27.3029972 + POLYP= -13.9961471 + KQS= 0.1602211 + KQP= 0.4235069 + XI= 1.1936584 + KAPPA= -0.0268025 + ALPG= 1.6597596 +$end +$Z=84 Mi 12. Dez 10:07:18 CET 2018 + ao=6s6p + lev= -22.7267689 -10.6638874 + exp= 3.2655001 2.4581428 + GAM= 0.0160842 + KQAT2= -0.0924653 + KCNS= -0.2278953 + KCNP= 0.5476139 + REPA= 0.9115474 + REPB= 70.6036525 + POLYS= -19.9670108 + POLYP= -18.3613034 + KQS= -0.1211837 + KQP= 0.6131814 + XI= 1.3045488 + KAPPA= 0.0136505 + ALPG= 3.2191575 +$end +$Z=85 Di 11. Dez 23:55:44 CET 2018 + ao=6s6p5d + lev= -16.2231111 -10.5823143 -0.4133880 + exp= 2.3566483 2.4476546 1.7730006 + GAM= 0.3369611 + KQAT2= -0.3033414 + KCNS= -0.2597842 + KCNP= 0.0175268 + KCND= 1.8437642 + REPA= 0.9157573 + REPB= 82.8260761 + POLYS= -32.1472952 + POLYP= -20.7972951 + POLYD= 27.0343912 + KQS= -0.7035045 + KQP= 0.1660577 + KQD= 0.6738787 + XI= 1.1964604 + KAPPA= -0.0132199 + ALPG= 1.5388148 +$end +$Z=86 Tue Dec 4 19:30:16 CET 2018 + ao=6s6p5d + lev= -13.6425470 -12.1716393 -0.6534981 + exp= 3.5667425 2.6010762 1.9384224 + GAM= 0.1844179 + KQAT2= -0.0946010 + KCNS= -0.0041023 + KCNP= 0.0074457 + KCND= -0.3563225 + REPA= 0.8137168 + REPB= 68.9676875 + POLYS= -33.4702358 + POLYP= -18.4455193 + POLYD= 22.5007703 + KQS= 0.2212935 + KQP= 0.0793110 + KQD= 1.3169147 + XI= 1.2653792 + KAPPA= -0.0439890 + ALPG= 2.1222013 +$end diff --git a/data/xTB1_parameters b/data/xTB1_parameters new file mode 100644 index 0000000000..e7ca4a0ca5 --- /dev/null +++ b/data/xTB1_parameters @@ -0,0 +1,1180 @@ +$info +level 1 +name GFN1-xTB +doi 10.1021/acs.jctc.7b00118 +$globpar +ks 1.85000 +kp 2.25000 +kd 2.00000 +ksp 2.08000 +kdiff 2.85000 +enscale -0.70000 +ipeashift 1.78069 +cns 0.60000 +cnp -0.30000 +cnd1 -0.50000 +cnd2 0.50000 +alphaj 2.00000 +a1 0.63000 +a2 5.00000 +s8 2.40000 +s9 0.00000 +kexp 1.50000 +kexplight 1.50000 +xbdamp 0.44000 +xbrad 1.30000 +$end +$pairpar + 1 1 0.9600 + 1 5 0.9500 + 1 7 1.0400 + 7 14 1.0100 + 5 15 0.9700 + 1 28 0.9000 + 1 75 0.8000 + 1 78 0.8000 +$end +$Z= 1 Sat Nov 4 20:25:57 CET 2017 + ao=1s2s + lev= -10.923452 -2.171902 + exp= 1.207940 1.993207 + GAM= 0.470099 + REPA= 2.209700 + REPB= 1.116244 +$end +$Z= 2 Mon Aug 22 21:05:21 CEST 2016 + ao=1s + lev= -22.121015 + exp= 2.133698 + GAM= 1.441379 + GAM3= 1.500000 + REPA= 1.382907 + REPB= 0.440231 + POLYS= 8.084149 +$end +$Z= 3 Mon Aug 22 20:58:33 CEST 2016 + ao=2s2p + lev= -7.270105 -4.609277 + exp= 0.743881 0.541917 + GAM= 0.205342 + GAM3= 1.027370 + REPA= 0.671797 + REPB= 2.747587 + POLYS= -4.102845 + POLYP= 9.259276 + LPARP= -0.772012 +$end +$Z= 4 Mon Aug 22 17:20:12 CEST 2016 + ao=2s2p + lev= -9.541494 -5.812621 + exp= 0.876888 1.104598 + GAM= 0.274022 + GAM3= 0.900554 + REPA= 0.865377 + REPB= 4.076830 + POLYS= -12.991482 + POLYP= -1.308797 + LPARP= 1.113005 +$end +$Z= 5 Thu Sep 22 13:48:45 CEST 2016 + ao=2s2p + lev= -12.497913 -7.604923 + exp= 1.667617 1.495078 + GAM= 0.340530 + GAM3= 1.300000 + REPA= 1.093544 + REPB= 4.458376 + POLYS= -7.088823 + POLYP= 0.655877 + LPARP= 0.165643 +$end +$Z= 6 Sat Nov 4 20:25:57 CET 2017 + ao=2s2p + lev= -13.587210 -10.052785 + exp= 1.960324 1.832096 + GAM= 0.479988 + GAM3= 1.053856 + REPA= 1.281954 + REPB= 4.428763 + POLYS= -7.082170 + POLYP= 0.812216 + LPARP= -0.471181 +$end +$Z= 7 Sat Nov 4 20:25:57 CET 2017 + ao=2s2p + lev= -20.058000 -12.889326 + exp= 2.050067 2.113682 + GAM= 0.476106 + GAM3= 0.042507 + REPA= 1.727773 + REPB= 5.498808 + POLYS= -12.745585 + POLYP= -1.428367 + LPARP= 0.315090 +$end +$Z= 8 Sat Nov 4 20:25:57 CET 2017 + ao=2s2p + lev= -23.398376 -17.886554 + exp= 2.345365 2.153060 + GAM= 0.583349 + GAM3= -0.005102 + REPA= 2.004253 + REPB= 5.171786 + POLYS= -13.729047 + POLYP= -4.453341 + LPARP= 0.374608 +$end +$Z= 9 Mon Aug 22 08:05:34 CEST 2016 + ao=2s2p + lev= -24.776175 -17.274415 + exp= 2.968015 2.256959 + GAM= 0.788194 + GAM3= 1.615037 + REPA= 2.507078 + REPB= 6.931741 + POLYS= -3.921613 + POLYP= -11.422491 + LPARP= -0.827352 +$end +$Z=10 Wed Aug 31 17:29:03 CEST 2016 + ao=2s2p3d + lev= -31.167487 -18.268975 1.487984 + exp= 3.200000 2.294365 2.684436 + GAM= 0.612878 + GAM3= 1.600000 + REPA= 3.038727 + REPB= 9.102523 + POLYS= -2.115896 + POLYP= -15.124326 + LPARP= -3.892542 +$end +$Z=11 Fri Jun 16 11:28:14 CEST 2017 + ao=3s3p + lev= -4.717569 -2.797054 + exp= 0.819143 0.628961 + GAM= 0.165908 + GAM3= 1.200000 + REPA= 0.704472 + REPB= 10.591259 + POLYS= 13.188489 + POLYP= 10.969376 + LPARP= -3.004391 +$end +$Z=12 Fri Jun 16 09:56:36 CEST 2017 + ao=3s3p + lev= -9.970921 -2.901013 + exp= 1.271287 0.797143 + GAM= 0.354151 + GAM3= 1.100000 + REPA= 0.862629 + REPB= 15.238107 + POLYS= -19.219408 + POLYP= 18.272922 + LPARP= 0.674819 +$end +$Z=13 Mon Aug 22 15:20:00 CEST 2016 + ao=3s3p3d + lev= -12.916245 -3.441043 -1.751415 + exp= 1.497753 1.232966 0.606937 + GAM= 0.221658 + GAM3= 1.200000 + REPA= 0.929219 + REPB= 16.283595 + POLYS= -21.085827 + POLYP= 24.805127 + POLYD= 26.405814 + LPARP= 0.503564 +$end +$Z=14 Thu Aug 25 05:54:29 CEST 2016 + ao=3s3p3d + lev= -14.506128 -7.557337 -2.508113 + exp= 1.521960 1.609138 1.168971 + GAM= 0.438331 + GAM3= 1.500000 + REPA= 0.948165 + REPB= 16.898359 + POLYS= -14.201582 + POLYP= -3.893343 + POLYD= 25.499221 + LPARP= -5.925834 +$end +$Z=15 Mon Aug 22 14:05:50 CEST 2016 + ao=3s3p3d + lev= -18.865587 -9.386464 -0.673989 + exp= 1.993165 1.826973 1.293345 + GAM= 0.798319 + GAM3= 1.500000 + REPA= 1.067197 + REPB= 15.249559 + POLYS= -16.118985 + POLYP= -2.241189 + POLYD= 30.984577 + LPARP= -2.530875 +$end +$Z=16 Mon Aug 22 10:47:45 CEST 2016 + ao=3s3p3d + lev= -23.819013 -12.120136 -1.711261 + exp= 2.506934 1.992775 1.964867 + GAM= 0.643959 + GAM3= 1.500000 + REPA= 1.200803 + REPB= 15.100323 + POLYS= -16.989922 + POLYP= -6.067779 + POLYD= 16.248395 + LPARP= -1.678147 +$end +$Z=17 Mon Aug 22 08:23:38 CEST 2016 + ao=3s3p3d + lev= -24.452163 -12.883714 -1.190095 + exp= 2.847946 2.077534 1.932463 + GAM= 0.519712 + GAM3= 1.000000 + REPA= 1.404155 + REPB= 17.000000 + POLYS= -9.341919 + POLYP= -8.499805 + POLYD= 13.088867 + LPARP= -4.481841 +$end +$Z=18 Wed Aug 31 18:08:34 CEST 2016 + ao=3s3p3d + lev= -31.395427 -17.412901 -1.119399 + exp= 3.502323 2.287983 1.761181 + GAM= 0.529906 + GAM3= 0.829312 + REPA= 1.323756 + REPB= 17.153132 + POLYS= -0.082808 + POLYP= -9.217948 + POLYD= 12.204172 + LPARP= -1.450000 +$end +$Z=19 Wed Aug 31 18:13:39 CEST 2016 + ao=4s4p + lev= -5.815562 -3.747255 + exp= 0.841791 0.771618 + GAM= 0.114358 + GAM3= 0.732923 + REPA= 0.581529 + REPB= 20.831436 + POLYS= 12.482844 + POLYP= 22.323655 + LPARP= -5.332978 +$end +$Z=20 Wed Aug 31 18:20:07 CEST 2016 + ao=4s4p3d + lev= -7.979180 -2.517008 -2.752355 + exp= 1.321845 0.734954 0.947032 + GAM= 0.134187 + GAM3= 1.116963 + REPA= 0.665588 + REPB= 19.840212 + POLYS= -11.421376 + POLYP= 14.628284 + POLYD= 10.129602 + LPARP= 11.522018 +$end +$Z=21 Fri Sep 2 10:30:12 CEST 2016 + ao=3d4s4p + lev= -7.172021 -9.632943 -0.696628 + exp= 2.200000 1.532191 1.017366 + GAM= 0.778545 + GAM3= 1.000000 + REPA= 0.841357 + REPB= 18.676202 + POLYS= 9.522966 + POLYP= 44.183320 + POLYD= -36.027863 + LPARP= -2.000000 + LPARD= -5.934820 +$end +$Z=22 Mon Aug 22 22:04:56 CEST 2016 + ao=3d4s4p + lev= -7.617343 -7.948161 -0.902143 + exp= 1.941479 1.477526 1.063921 + GAM= 1.044998 + GAM3= 0.739203 + REPA= 0.828638 + REPB= 17.084130 + POLYS= 24.879987 + POLYP= 18.910954 + POLYD= -24.908650 + LPARP= -1.500000 + LPARD= -7.388986 +$end +$Z=23 Tue Aug 23 08:15:09 CEST 2016 + ao=3d4s4p + lev= -6.677563 -9.000000 -0.108008 + exp= 1.812440 1.345487 1.100000 + GAM= 0.985157 + GAM3= 0.800000 + REPA= 1.061627 + REPB= 22.352532 + POLYS= -5.301066 + POLYP= 22.945047 + POLYD= -29.197847 + LPARP= -2.000000 + LPARD= -5.229338 +$end +$Z=24 Wed Aug 31 19:00:08 CEST 2016 + ao=3d4s4p + lev= -7.357172 -7.024438 -3.933133 + exp= 1.915482 1.241910 1.130000 + GAM= 0.468100 + GAM3= 0.800000 + REPA= 0.997051 + REPB= 22.873486 + POLYS= -2.432193 + POLYP= 11.274054 + POLYD= -22.608167 + LPARP= -2.500000 + LPARD= 0.786859 +$end +$Z=25 Wed Aug 31 20:33:25 CEST 2016 + ao=3d4s4p + lev= -8.558648 -6.149482 -4.360801 + exp= 2.016302 1.882798 1.270000 + GAM= 0.609868 + GAM3= 0.300000 + REPA= 1.019783 + REPB= 24.160655 + POLYS= 1.025345 + POLYP= 1.834626 + POLYD= -25.016650 + LPARP= -2.500000 + LPARD= 10.544199 +$end +$Z=26 Wed Aug 31 20:44:43 CEST 2016 + ao=3d4s4p + lev= -9.705009 -6.617863 -4.595985 + exp= 2.264485 1.382959 1.300000 + GAM= 0.900000 + GAM3= 0.500000 + REPA= 1.137174 + REPB= 25.983149 + POLYS= -2.182723 + POLYP= 11.769535 + POLYD= -22.920815 + LPARP= -2.000000 + LPARD= 1.018896 +$end +$Z=27 Wed Aug 24 05:59:57 CEST 2016 + ao=3d4s4p + lev= -10.285239 -4.593686 -3.855768 + exp= 2.279966 1.925082 1.350000 + GAM= 0.426680 + GAM3= 0.300000 + REPA= 1.188538 + REPB= 27.169215 + POLYS= 0.815250 + POLYP= 15.765732 + POLYD= -21.678930 + LPARP= -2.000000 + LPARD= 0.222849 +$end +$Z=28 Wed Aug 31 22:12:25 CEST 2016 + ao=3d4s4p + lev= -10.841022 -8.687611 -3.332933 + exp= 2.356745 1.532263 1.350000 + GAM= 0.367019 + GAM3= 1.000000 + REPA= 1.399197 + REPB= 23.396999 + POLYS= 15.160508 + POLYP= 15.782685 + POLYD= -26.348820 + LPARP= -2.000000 + LPARD= 1.282426 +$end +$Z=29 Wed Aug 31 22:32:35 CEST 2016 + ao=3d4s4p + lev= -11.114050 -8.373193 -4.419045 + exp= 2.598287 1.583677 1.350000 + GAM= 0.260192 + GAM3= 0.237602 + REPA= 1.199230 + REPB= 29.000000 + POLYS= -3.590501 + POLYP= 7.413473 + POLYD= -21.142399 + LPARD= -1.290373 +$end +$Z=30 Thu Sep 1 04:25:19 CEST 2016 + ao=4s4p + lev= -11.263459 -4.666731 + exp= 1.722526 1.061945 + GAM= 0.209459 + GAM3= 1.400000 + REPA= 1.145056 + REPB= 31.185765 + POLYS= -15.535695 + POLYP= 4.061664 + LPARP= 0.200991 +$end +$Z=31 Fri Sep 2 10:14:46 CEST 2016 + ao=4s4p4d + lev= -13.273222 -4.859478 -2.245112 + exp= 1.992354 1.482052 0.712761 + GAM= 0.193302 + GAM3= 1.400000 + REPA= 1.047536 + REPB= 33.128619 + POLYS= -14.584657 + POLYP= 9.375082 + POLYD= 19.671655 + LPARP= -2.021175 + LPARD= 1.000000 +$end +$Z=32 Fri Sep 2 09:56:01 CEST 2016 + ao=4s4p4d + lev= -12.558286 -8.035796 -2.752271 + exp= 2.172951 1.794495 0.769997 + GAM= 0.800000 + GAM3= 1.400000 + REPA= 1.129480 + REPB= 35.493164 + POLYS= -12.195371 + POLYP= -11.374296 + POLYD= 9.364108 + LPARP= -7.631942 + LPARD= -1.300000 +$end +$Z=33 Thu Sep 1 05:11:43 CEST 2016 + ao=4s4p4d + lev= -17.515251 -8.272706 -1.245776 + exp= 2.265106 1.986411 1.113511 + GAM= 0.732367 + GAM3= 1.300000 + REPA= 1.233641 + REPB= 36.125762 + POLYS= -17.489686 + POLYP= -6.747956 + POLYD= 17.858510 + LPARP= -0.335509 + LPARD= -1.000000 +$end +$Z=34 Thu Sep 1 15:12:08 CEST 2016 + ao=4s4p4d + lev= -23.000000 -10.398968 -0.821804 + exp= 3.044672 2.098532 1.863317 + GAM= 0.714534 + GAM3= 1.300000 + REPA= 1.270088 + REPB= 32.148852 + POLYS= -14.852299 + POLYP= -9.863477 + POLYD= 9.556181 + LPARP= -3.213580 + LPARD= -2.500000 +$end +$Z=35 Mon Aug 22 11:29:28 CEST 2016 + ao=4s4p4d + lev= -19.875752 -12.818655 -3.348113 + exp= 2.886237 2.190987 1.789395 + GAM= 0.732530 + GAM3= -0.500000 + CXB= 0.381742 + REPA= 1.153580 + REPB= 35.000000 + POLYS= -17.815502 + POLYP= -14.058044 + POLYD= 5.468245 + LPARP= -1.440020 + LPARD= -1.000000 +$end +$Z=36 Thu Sep 1 15:19:47 CEST 2016 + ao=4s4p4d + lev= -20.280017 -15.200155 -4.253986 + exp= 2.828105 1.965472 1.512609 + GAM= 0.820312 + GAM3= 1.000000 + REPA= 1.335287 + REPB= 36.000000 + POLYS= -25.437273 + POLYP= -12.813227 + POLYD= 10.440712 + LPARP= -3.743296 +$end +$Z=37 Sat Aug 27 04:24:34 CEST 2016 + ao=5s5p + lev= -7.616948 -4.369842 + exp= 0.809529 0.950253 + GAM= 0.075735 + GAM3= 1.500000 + REPA= 0.554032 + REPB= 39.653032 + POLYS= -7.450752 + POLYP= 16.670533 + LPARP= -5.181667 +$end +$Z=38 Thu Sep 1 17:15:37 CEST 2016 + ao=5s5p4d + lev= -6.840171 -3.338573 -1.715680 + exp= 1.458742 0.730658 1.028147 + GAM= 0.122861 + GAM3= 1.300000 + REPA= 0.657904 + REPB= 38.924904 + POLYS= -6.087125 + POLYP= 2.115262 + POLYD= 17.076466 + LPARP= -8.003590 +$end +$Z=39 Thu Sep 1 17:20:03 CEST 2016 + ao=4d5s5p + lev= -5.731066 -8.748292 -0.838555 + exp= 2.300000 1.593058 1.170000 + GAM= 0.351290 + GAM3= 1.400000 + REPA= 0.760144 + REPB= 39.000000 + POLYS= 10.950764 + POLYP= 45.679760 + POLYD= -28.061976 + LPARP= -0.800000 + LPARD= -4.159186 +$end +$Z=40 Sun Aug 28 01:57:32 CEST 2016 + ao=4d5s5p + lev= -6.771010 -3.979156 -3.954049 + exp= 2.175661 1.665905 1.230000 + GAM= 0.168219 + GAM3= 0.581478 + REPA= 0.739520 + REPB= 36.521516 + POLYS= 44.110231 + POLYP= 25.863572 + POLYD= -22.240873 + LPARP= -2.500000 + LPARD= 0.337914 +$end +$Z=41 Thu Sep 1 17:28:28 CEST 2016 + ao=4d5s5p + lev= -9.245726 -9.268975 -1.348707 + exp= 2.092288 1.459971 1.200000 + GAM= 0.175875 + GAM3= 0.280147 + REPA= 0.895357 + REPB= 40.803132 + POLYS= 15.379439 + POLYP= 30.159730 + POLYD= -25.998052 + LPARP= -2.000000 + LPARD= 0.638436 +$end +$Z=42 Thu Sep 1 17:33:17 CEST 2016 + ao=4d5s5p + lev= -8.176239 -7.645737 -3.802884 + exp= 1.891236 1.827996 1.220000 + GAM= 0.384677 + GAM3= 0.041052 + REPA= 0.944064 + REPB= 41.939347 + POLYS= 5.815301 + POLYP= 14.527159 + POLYD= -22.556077 + LPARP= -2.500000 + LPARD= -3.426221 +$end +$Z=43 Sun Aug 28 04:51:04 CEST 2016 + ao=4d5s5p + lev= -8.690050 -5.089073 -4.878724 + exp= 2.120497 1.789115 1.250000 + GAM= 0.405474 + GAM3= 0.500000 + REPA= 1.028240 + REPB= 43.000000 + POLYS= 24.977603 + POLYP= 1.953838 + POLYD= -23.231470 + LPARP= -2.000000 + LPARD= 2.642680 +$end +$Z=44 Thu Sep 1 17:52:27 CEST 2016 + ao=4d5s5p + lev= -10.960165 -6.304229 -5.569969 + exp= 2.352683 1.883645 1.370000 + GAM= 0.305394 + GAM3= 0.001205 + REPA= 1.066144 + REPB= 44.492732 + POLYS= 15.281981 + POLYP= 1.340798 + POLYD= -23.099524 + LPARP= -1.500000 + LPARD= 1.772831 +$end +$Z=45 Thu Sep 1 17:58:03 CEST 2016 + ao=4d5s5p + lev= -11.935915 -4.883179 -4.427854 + exp= 2.436353 2.000000 1.470000 + GAM= 0.293973 + GAM3= 0.622690 + REPA= 1.131380 + REPB= 45.241537 + POLYS= 10.450086 + POLYP= 15.559547 + POLYD= -23.540560 + LPARP= -2.500000 + LPARD= 3.782936 +$end +$Z=46 Mon Aug 29 14:49:51 CEST 2016 + ao=4d5s5p + lev= -12.059626 -5.724219 -2.575000 + exp= 2.528954 2.073217 1.550000 + GAM= 0.280766 + GAM3= 0.500000 + REPA= 1.206869 + REPB= 42.105527 + POLYS= 17.475085 + POLYP= 21.621321 + POLYD= -23.290322 + LPARP= -2.500000 + LPARD= 3.210802 +$end +$Z=47 Thu Sep 1 18:14:42 CEST 2016 + ao=4d5s5p + lev= -9.675945 -5.723081 -3.273430 + exp= 2.720329 1.994885 1.620000 + GAM= 0.472978 + GAM3= -0.445675 + REPA= 1.058886 + REPB= 43.201446 + POLYS= -12.856324 + POLYP= 0.187155 + POLYD= -6.963262 + LPARP= -1.500000 + LPARD= -1.477715 +$end +$Z=48 Thu Sep 1 18:24:25 CEST 2016 + ao=5s5p + lev= -12.099216 -3.859493 + exp= 1.980518 1.191810 + GAM= 0.130828 + GAM3= 1.362587 + REPA= 1.026434 + REPB= 49.016827 + POLYS= -10.281188 + POLYP= 6.247124 + LPARP= -0.775216 +$end +$Z=49 Thu Sep 1 19:21:53 CEST 2016 + ao=5s5p5d + lev= -16.894094 -3.502771 -3.650350 + exp= 2.226101 1.625926 0.663076 + GAM= 0.132120 + GAM3= 1.063557 + REPA= 0.898148 + REPB= 51.718417 + POLYS= -10.488459 + POLYP= 19.136222 + POLYD= 5.584366 + LPARP= 0.762515 +$end +$Z=50 Sun Sep 1 18:10:35 CEST 2016 + ao=5s5p5d + lev= -24.164818 -7.640096 -1.908531 + exp= 2.474055 1.893755 1.547485 + GAM= 0.480655 + GAM3= -0.321283 + REPA= 1.008192 + REPB= 54.503455 + POLYS= -19.310676 + POLYP= -5.460959 + POLYD= 10.683419 + LPARP= -3.444851 + LPARD= -1.500000 +$end +$Z=51 Thu Sep 1 22:28:28 CEST 2016 + ao=5s5p5d + lev= -20.650528 -7.536020 -2.185884 + exp= 2.761687 2.076379 1.071094 + GAM= 0.564406 + GAM3= -0.341503 + REPA= 0.982673 + REPB= 50.757213 + POLYS= -17.310388 + POLYP= -7.203718 + POLYD= 10.096015 + LPARP= -1.459812 + LPARD= -2.000000 +$end +$Z=52 Thu Sep 1 22:53:11 CEST 2016 + ao=5s5p5d + lev= -29.899753 -10.026096 -0.372055 + exp= 2.880945 2.254863 1.724516 + GAM= 0.400301 + GAM3= 0.894388 + REPA= 0.973410 + REPB= 49.215262 + POLYS= -17.836704 + POLYP= -9.887978 + POLYD= 20.942979 + LPARP= 0.137154 + LPARD= -2.000000 +$end +$Z=53 Mon Aug 22 12:51:49 CEST 2016 + ao=5s5p5d + lev= -23.832631 -11.604442 -2.025327 + exp= 3.117622 2.248195 1.831809 + GAM= 0.520472 + GAM3= -0.500000 + CXB= 0.321944 + REPA= 0.949181 + REPB= 53.000000 + POLYS= -21.954071 + POLYP= -10.823970 + POLYD= 12.522287 + LPARP= -0.387987 + LPARD= -1.500000 +$end +$Z=54 Mon Aug 29 22:22:12 CEST 2016 + ao=5s5p5d + lev= -21.969064 -11.870978 -2.697796 + exp= 3.128524 2.316580 1.888452 + GAM= 0.935394 + GAM3= -0.800000 + REPA= 1.074785 + REPB= 52.500985 + POLYS= -22.530281 + POLYP= -16.667114 + POLYD= 8.021956 + LPARP= -3.435282 + LPARD= -1.500000 +$end +$Z=55 Thu Sep 1 23:00:45 CEST 2016 + ao=5s5p + lev= -6.341379 -3.944275 + exp= 0.779877 0.810404 + GAM= 0.085110 + GAM3= 1.500000 + REPA= 0.579919 + REPB= 65.029838 + POLYS= -1.460631 + POLYP= 15.879494 + LPARP= -7.035550 +$end +$Z=56 Thu Sep 1 23:06:30 CEST 2016 + ao=5s5p4d + lev= -6.452630 -3.975353 -2.305768 + exp= 1.387083 0.532658 0.853415 + GAM= 0.137819 + GAM3= 1.500000 + REPA= 0.606485 + REPB= 46.532974 + POLYS= -5.468018 + POLYP= 4.368854 + POLYD= 14.328052 + LPARP= -8.801363 +$end +$Z=57 Tue Aug 30 00:04:23 CEST 2016 + ao=5d6s6p + lev= -5.872226 -6.500000 -0.727921 + exp= 3.000000 1.492677 1.350000 + GAM= 0.495969 + GAM3= 1.500000 + REPA= 1.311200 + REPB= 48.337542 + POLYS= -3.988102 + POLYP= 40.847293 + POLYD= -44.208463 + LPARP= -1.500000 + LPARD= -6.396752 +$end +$Z=58 Tue Aug 30 10:12:13 CEST 2016 + ao=5d6s6p + lev= -5.032003 -6.275363 0.291196 + exp= 3.000000 1.553483 1.380859 + GAM= 0.350000 + GAM3= 1.200000 + REPA= 0.839861 + REPB= 30.638143 + POLYS= 6.148475 + POLYP= 42.873822 + POLYD= -36.440945 + LPARP= -1.500000 + LPARD= -5.245538 +$end +$Z=59 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -4.944984 -6.271128 0.241817 + exp= 2.992307 1.578839 1.385620 + GAM= 0.342306 + GAM3= 1.200000 + REPA= 0.847281 + REPB= 34.130718 + POLYS= 7.806576 + POLYP= 42.846148 + POLYD= -36.021673 + LPARP= -1.500000 + LPARD= -5.064761 +$end +$Z=60 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -4.857964 -6.266893 0.192438 + exp= 2.984614 1.604196 1.390381 + GAM= 0.334612 + GAM3= 1.200000 + REPA= 0.854701 + REPB= 37.623294 + POLYS= 9.464678 + POLYP= 42.818474 + POLYD= -35.602402 + LPARP= -1.500000 + LPARD= -4.883984 +$end +$Z=61 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -4.770945 -6.262657 0.143059 + exp= 2.976922 1.629552 1.395142 + GAM= 0.326917 + GAM3= 1.200000 + REPA= 0.862121 + REPB= 41.115870 + POLYS= 11.122779 + POLYP= 42.790801 + POLYD= -35.183130 + LPARP= -1.500000 + LPARD= -4.703207 +$end +$Z=62 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -4.683925 -6.258422 0.093680 + exp= 2.969229 1.654909 1.399903 + GAM= 0.319223 + GAM3= 1.200000 + REPA= 0.869541 + REPB= 44.608445 + POLYS= 12.780881 + POLYP= 42.763127 + POLYD= -34.763859 + LPARP= -1.500000 + LPARD= -4.522429 +$end +$Z=63 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -4.596906 -6.254187 0.044301 + exp= 2.961536 1.680265 1.404664 + GAM= 0.311529 + GAM3= 1.200000 + REPA= 0.876961 + REPB= 48.101021 + POLYS= 14.438982 + POLYP= 42.735454 + POLYD= -34.344587 + LPARP= -1.500000 + LPARD= -4.341652 +$end +$Z=64 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -4.509886 -6.249952 -0.005078 + exp= 2.953843 1.705622 1.409425 + GAM= 0.303835 + GAM3= 1.200000 + REPA= 0.884381 + REPB= 51.593596 + POLYS= 16.097083 + POLYP= 42.707780 + POLYD= -33.925315 + LPARP= -1.500000 + LPARD= -4.160875 +$end +$Z=65 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -4.422867 -6.245716 -0.054457 + exp= 2.946150 1.730979 1.414186 + GAM= 0.296140 + GAM3= 1.200000 + REPA= 0.891801 + REPB= 55.086172 + POLYS= 17.755185 + POLYP= 42.680106 + POLYD= -33.506044 + LPARP= -1.500000 + LPARD= -3.980098 +$end +$Z=66 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -4.335848 -6.241481 -0.103836 + exp= 2.938457 1.756335 1.418947 + GAM= 0.288446 + GAM3= 1.200000 + REPA= 0.899221 + REPB= 58.578748 + POLYS= 19.413286 + POLYP= 42.652433 + POLYD= -33.086772 + LPARP= -1.500000 + LPARD= -3.799321 +$end +$Z=67 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -4.248828 -6.237246 -0.153215 + exp= 2.930765 1.781692 1.423708 + GAM= 0.280752 + GAM3= 1.200000 + REPA= 0.906641 + REPB= 62.071323 + POLYS= 21.071387 + POLYP= 42.624759 + POLYD= -32.667501 + LPARP= -1.500000 + LPARD= -3.618544 +$end +$Z=68 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -4.161809 -6.233011 -0.202593 + exp= 2.923072 1.807048 1.428469 + GAM= 0.273058 + GAM3= 1.200000 + REPA= 0.914061 + REPB= 65.563899 + POLYS= 22.729489 + POLYP= 42.597085 + POLYD= -32.248229 + LPARP= -1.500000 + LPARD= -3.437767 +$end +$Z=69 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -4.074789 -6.228775 -0.251972 + exp= 2.915379 1.832405 1.433230 + GAM= 0.265364 + GAM3= 1.200000 + REPA= 0.921481 + REPB= 69.056474 + POLYS= 24.387590 + POLYP= 42.569412 + POLYD= -31.828957 + LPARP= -1.500000 + LPARD= -3.256989 +$end +$Z=70 Mon Aug 1 19:25:34 CEST 2016 + ao=5d6s6p + lev= -3.987770 -6.224540 -0.301351 + exp= 2.907686 1.857761 1.437991 + GAM= 0.257669 + GAM3= 1.200000 + REPA= 0.928901 + REPB= 72.549050 + POLYS= 26.045692 + POLYP= 42.541738 + POLYD= -31.409686 + LPARP= -1.500000 + LPARD= -3.076212 +$end +$Z=71 Tue Aug 30 10:12:13 CEST 2016 + ao=5d6s6p + lev= -3.900750 -6.220305 -0.350730 + exp= 2.899993 1.883118 1.442752 + GAM= 0.249975 + GAM3= 1.200000 + REPA= 0.936321 + REPB= 76.041625 + POLYS= 27.703793 + POLYP= 42.514065 + POLYD= -30.990414 + LPARP= -1.500000 + LPARD= -2.895435 +$end +$Z=72 Tue Aug 30 04:10:19 CEST 2016 + ao=5d6s6p + lev= -4.360558 -5.910623 -2.814338 + exp= 2.466693 2.039390 1.450000 + GAM= 0.269977 + GAM3= 0.847011 + REPA= 0.853744 + REPB= 55.222897 + POLYS= 15.014122 + POLYP= 22.898249 + POLYD= -21.116286 + LPARP= -1.500000 + LPARD= -1.485678 +$end +$Z=73 Tue Aug 30 16:41:19 CEST 2016 + ao=5d6s6p + lev= -9.232014 -8.600553 -0.252865 + exp= 2.177327 1.692963 1.400000 + GAM= 0.239696 + GAM3= 0.064592 + REPA= 0.971873 + REPB= 63.743065 + POLYS= 29.782424 + POLYP= 36.420564 + POLYD= -23.077812 + LPARP= -1.500000 + LPARD= -1.870583 +$end +$Z=74 Tue Aug 30 17:50:56 CEST 2016 + ao=5d6s6p + lev= -8.997799 -2.878936 -3.369287 + exp= 2.300752 2.096013 1.400000 + GAM= 0.243663 + GAM3= -0.014599 + REPA= 0.992643 + REPB= 74.000000 + POLYS= 35.195571 + POLYP= 18.760746 + POLYD= -17.030630 + LPARP= -1.500000 + LPARD= 0.130920 +$end +$Z=75 Tue Aug 30 17:58:56 CEST 2016 + ao=5d6s6p + lev= -7.858164 -6.430285 -5.165147 + exp= 2.470782 2.220548 1.450000 + GAM= 0.362512 + GAM3= 0.300000 + REPA= 1.132106 + REPB= 75.000000 + POLYS= 23.560994 + POLYP= -0.067497 + POLYD= -23.115824 + LPARP= -2.000000 + LPARD= 2.507095 +$end +$Z=76 Tue Aug 30 18:12:17 CEST 2016 + ao=5d6s6p + lev= -10.716969 -3.655133 -7.060522 + exp= 2.734340 2.365840 1.650000 + GAM= 0.354318 + GAM3= -0.170295 + REPA= 1.118216 + REPB= 76.000000 + POLYS= 24.928002 + POLYP= -4.330556 + POLYD= -19.564083 + LPARP= -1.000000 + LPARD= -0.262294 +$end +$Z=77 Tue Aug 30 19:00:14 CEST 2016 + ao=5d6s6p + lev= -12.054598 -5.686006 -6.208990 + exp= 2.797508 2.274300 1.650000 + GAM= 0.290898 + GAM3= 0.965726 + REPA= 1.245003 + REPB= 77.000000 + POLYS= 25.774929 + POLYP= -0.704597 + POLYD= -21.172493 + LPARP= -1.500000 + LPARD= 3.805255 +$end +$Z=78 Wed Aug 31 01:41:36 CEST 2016 + ao=5d6s6p + lev= -11.571582 -7.184794 -5.080419 + exp= 2.807068 2.341428 1.650000 + GAM= 0.370447 + GAM3= 1.092759 + REPA= 1.304590 + REPB= 78.000000 + POLYS= 38.415536 + POLYP= -0.665483 + POLYD= -22.169385 + LPARP= -2.000000 + LPARD= 0.996400 +$end +$Z=79 Tue Aug 30 21:57:24 CEST 2016 + ao=5d6s6p + lev= -10.047575 -6.530840 -3.296026 + exp= 3.117733 2.325119 1.750000 + GAM= 0.496380 + GAM3= 0.123512 + REPA= 1.293034 + REPB= 79.000000 + POLYS= -11.443658 + POLYP= -5.119735 + POLYD= -11.067532 + LPARP= -1.500000 + LPARD= -4.380921 +$end +$Z=80 Tue Aug 30 21:59:42 CEST 2016 + ao=6s6p + lev= -12.452637 -4.169731 + exp= 2.062597 1.721925 + GAM= 0.334997 + GAM3= -0.267745 + REPA= 1.181865 + REPB= 80.000000 + POLYS= -6.581368 + POLYP= 3.995243 + LPARP= -4.204099 +$end +$Z=81 Tue Aug 30 22:14:23 CEST 2016 + ao=6s6p + lev= -12.563376 -5.131043 + exp= 2.647541 1.717991 + GAM= 0.671316 + GAM3= 0.936157 + REPA= 0.976397 + REPB= 81.000000 + POLYS= -2.193199 + POLYP= 0.060451 + LPARP= -8.101017 +$end +$Z=82 Wed Aug 31 00:32:19 CEST 2016 + ao=6s6p + lev= -14.496335 -5.848584 + exp= 2.847707 2.068091 + GAM= 1.000000 + GAM3= 1.500000 + REPA= 0.988859 + REPB= 79.578302 + POLYS= -10.874138 + POLYP= -6.034796 + LPARP= -7.925216 +$end +$Z=83 Wed Aug 31 00:39:42 CEST 2016 + ao=6s6p + lev= -18.199529 -6.735929 + exp= 2.895660 2.256279 + GAM= 0.944879 + GAM3= 0.877488 + REPA= 1.047194 + REPB= 83.000000 + POLYS= -20.410234 + POLYP= -9.424568 + LPARP= -7.150589 +$end +$Z=84 Wed Aug 31 00:47:41 CEST 2016 + ao=6s6p5d + lev= -23.908422 -8.889548 -0.921251 + exp= 3.150662 2.382063 1.241625 + GAM= 1.091248 + GAM3= -0.035874 + REPA= 1.013118 + REPB= 84.000000 + POLYS= -18.477865 + POLYP= -14.037423 + POLYD= 13.809093 + LPARP= -3.955914 +$end +$Z=85 Wed Aug 31 00:56:17 CEST 2016 + ao=6s6p5d + lev= -21.752193 -10.031093 -0.852571 + exp= 3.516922 2.392024 1.380239 + GAM= 1.264162 + GAM3= -0.860502 + CXB= 0.220000 + REPA= 0.964652 + REPB= 85.000000 + POLYS= -21.965390 + POLYP= -12.804436 + POLYD= 16.836546 + LPARP= -3.402676 +$end +$Z=86 Wed Aug 31 00:56:17 CEST 2016 + ao=6s6p5d + lev= -18.381647 -10.236606 -0.973687 + exp= 3.520683 2.535389 1.418875 + GAM= 0.798170 + GAM3= -0.838429 + REPA= 0.998641 + REPB= 86.000000 + POLYS= -22.139701 + POLYP= -20.539955 + POLYD= 17.249637 + LPARP= -2.380762 +$end diff --git a/data/xTB_parameters b/data/xTB_parameters deleted file mode 100644 index cae9bdf4b4..0000000000 --- a/data/xTB_parameters +++ /dev/null @@ -1,246 +0,0 @@ -# Element-specific parameters in tight-binding Hamiltonians -# Table S31: Element-specific parameters employed in GFN-xTB: -# Atomic Hubbard parameter (eta), its charge derivative (gamma), the exponential scaling parameter alpha -# and Zeff (both entering the repulsion potential), the polynomial scaling parameters kpoly, -# the shell-specific scaling parameters of the Hubbard parameter kappa, the atomic level energies (H) and the -# corresponding Slater exponents zeta. -# -# element eta gamma alpha Zeff level kpoly kappa Hl / eV zeta -# - H 0.470099 0.0 2.209700 1.116244 1s 0.0 0.0 -10.923452 1.207940 - 2s 0.0 0.0 -2.171902 1.993207 - He 1.441379 1.500000 1.382907 0.440231 1s 8.084149 0.0 -22.121015 2.133698 - Li 0.205342 1.027370 0.671797 2.747587 2s -4.102845 0.0 -7.270105 0.743881 - 2p 9.259276 -0.772012 -4.609277 0.541917 - Be 0.274022 0.900554 0.865377 4.076830 2s -12.991482 0.0 -9.541494 0.876888 - 2p -1.308797 1.113005 -5.812621 1.104598 - B 0.340530 1.300000 1.093544 4.458376 2s -7.088823 0.0 -12.497913 1.667617 - 2p 0.655877 0.165643 -7.604923 1.495078 - C 0.479988 1.053856 1.281954 4.428763 2s -7.082170 0.0 -13.587210 1.960324 - 2p 0.812216 -0.471181 -10.052785 1.832096 - N 0.476106 0.042507 1.727773 5.498808 2s -12.745585 0.0 -20.058000 2.050067 - 2p -1.428367 0.315090 -12.889326 2.113682 - O 0.583349 -0.005102 2.004253 5.171786 2s -13.729047 0.0 -23.398376 2.345365 - 2p -4.453341 0.374608 -17.886554 2.153060 - F 0.788194 1.615037 2.507078 6.931741 2s -3.921613 0.0 -24.776175 2.968015 - 2p -11.422491 -0.827352 -17.274415 2.256959 - Ne 0.612878 1.600000 3.038727 9.102523 2s -2.115896 0.0 -31.167487 3.200000 - 2p -15.124326 -3.892542 -18.268975 2.294365 - 3d 0.0 0.0 1.487984 2.684436 - Na 0.146475 1.200000 0.678744 9.192606 2s 7.549004 0.0 -5.425941 0.566702 - 2p 13.576090 -4.545627 -2.970587 0.391147 - Mg 0.332890 1.100000 0.796201 12.176772 2s -18.095421 0.0 -10.585393 0.947394 - 2p 21.451533 1.823758 -2.983087 0.538324 - Al 0.221658 1.200000 0.929219 16.283595 3s -21.085827 0.0 -12.916245 1.497753 - 3p 24.805127 0.503564 -3.441043 1.232966 - 3d 26.405814 0.0 -1.751415 0.606937 - Si 0.438331 1.500000 0.948165 16.898359 3s -14.201582 0.0 -14.506128 1.521960 - 3p -3.893343 -5.925834 -7.557337 1.609138 - 3d 25.499221 0.0 -2.508113 1.168971 - P 0.798319 1.500000 1.067197 15.249559 3s -16.118985 0.0 -18.865587 1.993165 - 3p -2.241189 -2.530875 -9.386464 1.826973 - 3d 30.984577 0.0 -0.673989 1.293345 - S 0.643959 1.500000 1.200803 15.100323 3s -16.989922 0.0 -23.819013 2.506934 - 3p -6.067779 -1.678147 -12.120136 1.992775 - 3d 16.248395 0.0 -1.711261 1.964867 - Cl 0.519712 1.000000 1.404155 17.000000 3s -9.341919 0.0 -24.452163 2.847946 - 3p -8.499805 -4.481841 -12.883714 2.077534 - 3d 13.088867 0.0 -1.190095 1.932463 - Ar 0.529906 0.829312 1.323756 17.153132 3s -0.082808 0.0 -31.395427 3.502323 - 3p -9.217948 -1.450000 -17.412901 2.287983 - 3d 12.204172 0.0 -1.119399 1.761181 - K 0.114358 0.732923 0.581529 20.831436 4s 12.482844 0.0 -5.815562 0.841791 - 4p 22.323655 -5.332978 -3.747255 0.771618 - Ca 0.134187 1.116963 0.665588 19.840212 4s -11.421376 0.0 -7.979180 1.321845 - 4p 14.628284 11.522018 -2.517008 0.734954 - 3d 10.129602 0.0 -2.752355 0.947032 - Sc 0.778545 1.000000 0.841357 18.676202 3d -36.027863 -5.934820 -7.172021 2.200000 - 4s 9.522966 0.0 -9.632943 1.532191 - 4p 44.183320 -2.000000 -0.696628 1.017366 - Ti 1.044998 0.739203 0.828638 17.084130 3d -24.908650 -7.388986 -7.617343 1.941479 - 4s 24.879987 0.0 -7.948161 1.477526 - 4p 18.910954 -1.500000 -0.902143 1.063921 - V 0.985157 0.800000 1.061627 22.352532 3d -29.197847 -5.229338 -6.677563 1.812440 - 4s -5.301066 0.0 -9.000000 1.345487 - 4p 22.945047 -2.000000 -0.108008 1.100000 - Cr 0.468100 0.800000 0.997051 22.873486 3d -22.608167 0.786859 -7.357172 1.915482 - 4s -2.432193 0.0 -7.024438 1.241910 - 4p 11.274054 -2.500000 -3.933133 1.130000 - Mn 0.609868 0.300000 1.019783 24.160655 3d -25.016650 10.544199 -8.558648 2.016302 - 4s 1.025345 0.0 -6.149482 1.882798 - 4p 1.834626 -2.500000 -4.360801 1.270000 - Fe 0.900000 0.500000 1.137174 25.983149 3d -22.920815 1.018896 -9.705009 2.264485 - 4s -2.182723 0.0 -6.617863 1.382959 - 4p 11.769535 -2.000000 -4.595985 1.300000 - Co 0.426680 0.300000 1.188538 27.169215 3d -21.678930 0.222849 -10.285239 2.279966 - 4s 0.815250 0.0 -4.593686 1.925082 - 4p 15.765732 -2.000000 -3.855768 1.350000 - Ni 0.367019 1.000000 1.399197 23.396999 3d -26.348820 1.282426 -10.841022 2.356745 - 4s 15.160508 0.0 -8.687611 1.532263 - 4p 15.782685 -2.000000 -3.332933 1.350000 - Cu 0.260192 0.237602 1.199230 29.000000 3d -21.142399 -1.290373 -11.114050 2.598287 - 4s -3.590501 0.0 -8.373193 1.583677 - 4p 7.413473 0.0 -4.419045 1.350000 - Zn 0.209459 1.400000 1.145056 31.185765 4s -15.535695 0.0 -11.263459 1.722526 - 4p 4.061664 0.200991 -4.666731 1.061945 - Ga 0.193302 1.400000 1.047536 33.128619 4s -14.584657 0.0 -13.273222 1.992354 - 4p 9.375082 -2.021175 -4.859478 1.482052 - 4d 19.671655 1.000000 -2.245112 0.712761 - Ge 0.800000 1.400000 1.129480 35.493164 4s -12.195371 0.0 -12.558286 2.172951 - 4p -11.374296 -7.631942 -8.035796 1.794495 - 4d 9.364108 -1.300000 -2.752271 0.769997 - As 0.732367 1.300000 1.233641 36.125762 4s -17.489686 0.0 -17.515251 2.265106 - 4p -6.747956 -0.335509 -8.272706 1.986411 - 4d 17.858510 -1.000000 -1.245776 1.113511 - Se 0.714534 1.300000 1.270088 32.148852 4s -14.852299 0.0 -23.000000 3.044672 - 4p -9.863477 -3.213580 -10.398968 2.098532 - 4d 9.556181 -2.500000 -0.821804 1.863317 - Br 0.732530 -0.500000 1.153580 35.000000 4s -17.815502 0.0 -19.875752 2.886237 - 4p -14.058044 -1.440020 -12.818655 2.190987 - 4d 5.468245 -1.000000 -3.348113 1.789395 - Kr 0.820312 1.000000 1.335287 36.000000 4s -25.437273 0.0 -20.280017 2.828105 - 4p -12.813227 -3.743296 -15.200155 1.965472 - 4d 10.440712 0.0 -4.253986 1.512609 - Rb 0.075735 1.500000 0.554032 39.653032 5s -7.450752 0.0 -7.616948 0.809529 - 5p 16.670533 -5.181667 -4.369842 0.950253 - Sr 0.122861 1.300000 0.657904 38.924904 5s -6.087125 0.0 -6.840171 1.458742 - 5p 2.115262 -8.003590 -3.338573 0.730658 - 4d 17.076466 0.0 -1.715680 1.028147 - Y 0.351290 1.400000 0.760144 39.000000 4d -28.061976 -4.159186 -5.731066 2.300000 - 5s 10.950764 0.0 -8.748292 1.593058 - 5p 45.679760 -0.800000 -0.838555 1.170000 - Zr 0.168219 0.581478 0.739520 36.521516 4d -22.240873 0.337914 -6.771010 2.175661 - 5s 44.110231 0.0 -3.979156 1.665905 - 5p 25.863572 -2.500000 -3.954049 1.230000 - Nb 0.175875 0.280147 0.895357 40.803132 4d -25.998052 0.638436 -9.245726 2.092288 - 5s 15.379439 0.0 -9.268975 1.459971 - 5p 30.159730 -2.000000 -1.348707 1.200000 - Mo 0.384677 0.041052 0.944064 41.939347 4d -22.556077 -3.426221 -8.176239 1.891236 - 5s 5.815301 0.0 -7.645737 1.827996 - 5p 14.527159 -2.500000 -3.802884 1.220000 - Tc 0.405474 0.500000 1.028240 43.000000 4d -23.231470 2.642680 -8.690050 2.120497 - 5s 24.977603 0.0 -5.089073 1.789115 - 5p 1.953838 -2.000000 -4.878724 1.250000 - Ru 0.305394 0.001205 1.066144 44.492732 4d -23.099524 1.772831 -10.960165 2.352683 - 5s 15.281981 0.0 -6.304229 1.883645 - 5p 1.340798 -1.500000 -5.569969 1.370000 - Rh 0.293973 0.622690 1.131380 45.241537 4d -23.540560 3.782936 -11.935915 2.436353 - 5s 10.450086 0.0 -4.883179 2.000000 - 5p 15.559547 -2.500000 -4.427854 1.470000 - Pd 0.280766 0.500000 1.206869 42.105527 4d -23.290322 3.210802 -12.059626 2.528954 - 5s 17.475085 0.0 -5.724219 2.073217 - 5p 21.621321 -2.500000 -2.575000 1.550000 - Ag 0.472978 -0.445675 1.058886 43.201446 4d -6.963262 -1.477715 -9.675945 2.720329 - 5s -12.856324 0.0 -5.723081 1.994885 - 5p 0.187155 -1.500000 -3.273430 1.620000 - Cd 0.130828 1.362587 1.026434 49.016827 5s -10.281188 0.0 -12.099216 1.980518 - 5p 6.247124 -0.775216 -3.859493 1.191810 - In 0.132120 1.063557 0.898148 51.718417 5s -10.488459 0.0 -16.894094 2.226101 - 5p 19.136222 0.762515 -3.502771 1.625926 - 5d 5.584366 0.0 -3.650350 0.663076 - Sn 0.480655 -0.321283 1.008192 54.503455 5s -19.310676 0.0 -24.164818 2.474055 - 5p -5.460959 -3.444851 -7.640096 1.893755 - 5d 10.683419 -1.500000 -1.908531 1.547485 - Sb 0.564406 -0.341503 0.982673 50.757213 5s -17.310388 0.0 -20.650528 2.761687 - 5p -7.203718 -1.459812 -7.536020 2.076379 - 5d 10.096015 -2.000000 -2.185884 1.071094 - Te 0.400301 0.894388 0.973410 49.215262 5s -17.836704 0.0 -29.899753 2.880945 - 5p -9.887978 0.137154 -10.026096 2.254863 - 5d 20.942979 -2.000000 -0.372055 1.724516 - I 0.520472 -0.500000 0.949181 53.000000 5s -21.954071 0.0 -23.832631 3.117622 - 5p -10.823970 -0.387987 -11.604442 2.248195 - 5d 12.522287 -1.500000 -2.025327 1.831809 - Xe 0.935394 -0.800000 1.074785 52.500985 5s -22.530281 0.0 -21.969064 3.128524 - 5p -16.667114 -3.435282 -11.870978 2.316580 - 5d 8.021956 -1.500000 -2.697796 1.888452 - Cs 0.085110 1.500000 0.579919 65.029838 5s -1.460631 0.0 -6.341379 0.779877 - 5p 15.879494 -7.035550 -3.944275 0.810404 - Ba 0.137819 1.500000 0.606485 46.532974 5s -5.468018 0.0 -6.452630 1.387083 - 5p 4.368854 -8.801363 -3.975353 0.532658 - 4d 14.328052 0.0 -2.305768 0.853415 - La 0.495969 1.500000 1.311200 48.337542 5d -44.208463 -6.396752 -5.872226 3.000000 - 6s -3.988102 0.0 -6.500000 1.492677 - 6p 40.847293 -1.500000 -0.727921 1.350000 - Ce 0.350000 1.200000 0.839861 30.638143 5d -36.440945 -5.245538 -5.032003 3.000000 - 6s 6.148475 0.0 -6.275363 1.553483 - 6p 42.873822 -1.500000 0.291196 1.380859 - Pr 0.342306 1.200000 0.847281 34.130718 5d -36.021673 -5.064761 -4.944984 2.992307 - 6s 7.806576 0.0 -6.271128 1.578839 - 6p 42.846148 -1.500000 0.241817 1.385620 - Nd 0.334612 1.200000 0.854701 37.623294 5d -35.602402 -4.883984 -4.857964 2.984614 - 6s 9.464678 0.0 -6.266893 1.604196 - 6p 42.818474 -1.500000 0.192438 1.390381 - Pm 0.326917 1.200000 0.862121 41.115870 5d -35.183130 -4.703207 -4.770945 2.976922 - 6s 11.122779 0.0 -6.262657 1.629552 - 6p 42.790801 -1.500000 0.143059 1.395142 - Sm 0.319223 1.200000 0.869541 44.608445 5d -34.763859 -4.522429 -4.683925 2.969229 - 6s 12.780881 0.0 -6.258422 1.654909 - 6p 42.763127 -1.500000 0.093680 1.399903 - Eu 0.311529 1.200000 0.876961 48.101021 5d -34.344587 -4.341652 -4.596906 2.961536 - 6s 14.438982 0.0 -6.254187 1.680265 - 6p 42.735454 -1.500000 0.044301 1.404664 - Gd 0.303835 1.200000 0.884381 51.593596 5d -33.925315 -4.160875 -4.509886 2.953843 - 6s 16.097083 0.0 -6.249952 1.705622 - 6p 42.707780 -1.500000 -0.005078 1.409425 - Tb 0.296140 1.200000 0.891801 55.086172 5d -33.506044 -3.980098 -4.422867 2.946150 - 6s 17.755185 0.0 -6.245716 1.730979 - 6p 42.680106 -1.500000 -0.054457 1.414186 - Dy 0.288446 1.200000 0.899221 58.578748 5d -33.086772 -3.799321 -4.335848 2.938457 - 6s 19.413286 0.0 -6.241481 1.756335 - 6p 42.652433 -1.500000 -0.103836 1.418947 - Ho 0.280752 1.200000 0.906641 62.071323 5d -32.667501 -3.618544 -4.248828 2.930765 - 6s 21.071387 0.0 -6.237246 1.781692 - 6p 42.624759 -1.500000 -0.153215 1.423708 - Er 0.273058 1.200000 0.914061 65.563899 5d -32.248229 -3.437767 -4.161809 2.923072 - 6s 22.729489 0.0 -6.233011 1.807048 - 6p 42.597085 -1.500000 -0.202593 1.428469 - Tm 0.265364 1.200000 0.921481 69.056474 5d -31.828957 -3.256989 -4.074789 2.915379 - 6s 24.387590 0.0 -6.228775 1.832405 - 6p 42.569412 -1.500000 -0.251972 1.433230 - Yb 0.257669 1.200000 0.928901 72.549050 5d -31.409686 -3.076212 -3.987770 2.907686 - 6s 26.045692 0.0 -6.224540 1.857761 - 6p 42.541738 -1.500000 -0.301351 1.437991 - Lu 0.249975 1.200000 0.936321 76.041625 5d -30.990414 -2.895435 -3.900750 2.899993 - 6s 27.703793 0.0 -6.220305 1.883118 - 6p 42.514065 -1.500000 -0.350730 1.442752 - Hf 0.269977 0.847011 0.853744 55.222897 5d -21.116286 -1.485678 -4.360558 2.466693 - 6s 15.014122 0.0 -5.910623 2.039390 - 6p 22.898249 -1.500000 -2.814338 1.450000 - Ta 0.239696 0.064592 0.971873 63.743065 5d -23.077812 -1.870583 -9.232014 2.177327 - 6s 29.782424 0.0 -8.600553 1.692963 - 6p 36.420564 -1.500000 -0.252865 1.400000 - W 0.243663 -0.014599 0.992643 74.000000 5d -17.030630 0.130920 -8.997799 2.300752 - 6s 35.195571 0.0 -2.878936 2.096013 - 6p 18.760746 -1.500000 -3.369287 1.400000 - Re 0.362512 0.300000 1.132106 75.000000 5d -23.115824 2.507095 -7.858164 2.470782 - 6s 23.560994 0.0 -6.430285 2.220548 - 6p -0.067497 -2.000000 -5.165147 1.450000 - Os 0.354318 -0.170295 1.118216 76.000000 5d -19.564083 -0.262294 -10.716969 2.734340 - 6s 24.928002 0.0 -3.655133 2.365840 - 6p -4.330556 -1.000000 -7.060522 1.650000 - Ir 0.290898 0.965726 1.245003 77.000000 5d -21.172493 3.805255 -12.054598 2.797508 - 6s 25.774929 0.0 -5.686006 2.274300 - 6p -0.704597 -1.500000 -6.208990 1.650000 - Pt 0.370447 1.092759 1.304590 78.000000 5d -22.169385 0.996400 -11.571582 2.807068 - 6s 38.415536 0.0 -7.184794 2.341428 - 6p -0.665483 -2.000000 -5.080419 1.650000 - Au 0.496380 0.123512 1.293034 79.000000 5d -11.067532 -4.380921 -10.047575 3.117733 - 6s -11.443658 0.0 -6.530840 2.325119 - 6p -5.119735 -1.500000 -3.296026 1.750000 - Hg 0.334997 -0.267745 1.181865 80.000000 6s -6.581368 0.0 -12.452637 2.062597 - 6p 3.995243 -4.204099 -4.169731 1.721925 - Tl 0.671316 0.936157 0.976397 81.000000 6s -2.193199 0.0 -12.563376 2.647541 - 6p 0.060451 -8.101017 -5.131043 1.717991 - Pb 1.000000 1.500000 0.988859 79.578302 6s -10.874138 0.0 -14.496335 2.847707 - 6p -6.034796 -7.925216 -5.848584 2.068091 - Bi 0.944879 0.877488 1.047194 83.000000 6s -20.410234 0.0 -18.199529 2.895660 - 6p -9.424568 -7.150589 -6.735929 2.256279 - Po 1.091248 -0.035874 1.013118 84.000000 6s -18.477865 0.0 -23.908422 3.150662 - 6p -14.037423 -3.955914 -8.889548 2.382063 - 5d 13.809093 0.0 -0.921251 1.241625 - At 1.264162 -0.860502 0.964652 85.000000 6s -21.965390 0.0 -21.752193 3.516922 - 6p -12.804436 -3.402676 -10.031093 2.392024 - 5d 16.836546 0.0 -0.852571 1.380239 - Rn 0.798170 -0.838429 0.998641 86.000000 6s -22.139701 0.0 -18.381647 3.520683 - 6p -20.539955 -2.380762 -10.236606 2.535389 - 5d 17.249637 0.0 -0.973687 1.418875 diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index a9e25c91db..708a8dcc72 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -131,6 +131,9 @@ list( dm_ls_scf_types.F domain_submatrix_methods.F domain_submatrix_types.F + eeq_data.F + eeq_input.F + eeq_method.F ec_efield_local.F ec_environment.F ec_env_types.F @@ -839,10 +842,15 @@ list( xas_tp_scf.F xray_diffraction.F xtb_coulomb.F + xtb_eeq.F xtb_ehess.F xtb_ehess_force.F + xtb_hcore.F + xtb_hab_force.F + xtb_ks_matrix.F xtb_matrices.F xtb_parameters.F + xtb_potentials.F xtb_types.F) list( diff --git a/src/common/bibliography.F b/src/common/bibliography.F index 7d09a0c24a..c98793772e 100644 --- a/src/common/bibliography.F +++ b/src/common/bibliography.F @@ -86,7 +86,7 @@ MODULE bibliography Mattiat2022, Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, & Bussy2023, Bussy2024, Wang2018, Zeng2023, Graml2024, Solca2024, & Caldeweyher2017, Caldeweyher2019, Caldeweyher2020, Freeman1977, Gruneis2009, & - Stein2022, Stein2024, & + Stein2022, Stein2024, Pracht2019, & Blase2018, Blase2020, Bruneval2015, Golze2019, Gui2018, Jacquemin2017, Liu2020, & Sander2015, Schreiber2008, vanSetten2015, Setyawan2010, Ahart2024 @@ -1884,6 +1884,12 @@ SUBROUTINE add_all_references() source="J. Chem. Theory Comput.", volume="20", pages="6772-6780", & year=2024, doi="10.1021/acs.jctc.4c00371") + CALL add_reference(key=Pracht2019, & + authors=s2a("P. Pracht", "E. Caldeweyher", "S. Ehlert", "S. Grimme"), & + title="A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules", & + source="ChemRxiv", volume="", pages="", & + year=2019, doi="10.26434/chemrxiv.8326202.v1") + END SUBROUTINE add_all_references END MODULE bibliography diff --git a/src/cp_control_types.F b/src/cp_control_types.F index 48ea1e0f03..2a315dfd1c 100644 --- a/src/cp_control_types.F +++ b/src/cp_control_types.F @@ -12,6 +12,7 @@ MODULE cp_control_types USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type + USE eeq_input, ONLY: eeq_solver_type USE input_constants, ONLY: do_full_density,& rtp_bse_ham_G0W0,& rtp_method_tddft @@ -132,12 +133,15 @@ MODULE cp_control_types ! \brief Control parameters for xTB calculations ! ************************************************************************************************** TYPE xtb_control_type + ! + INTEGER :: gfn_type = 1 ! LOGICAL :: do_ewald = .FALSE. ! INTEGER :: sto_ng = 0 INTEGER :: h_sto_ng = 0 ! + INTEGER :: vdw_type = -1 CHARACTER(LEN=default_path_length) :: parameter_file_path = "" CHARACTER(LEN=default_path_length) :: parameter_file_name = "" ! @@ -151,7 +155,10 @@ MODULE cp_control_types REAL(KIND=dp) :: kg = 0.0_dp, kf = 0.0_dp REAL(KIND=dp) :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp REAL(KIND=dp) :: ken = 0.0_dp + REAL(KIND=dp) :: ksen = 0.0_dp, kpen = 0.0_dp, kden = 0.0_dp + REAL(KIND=dp) :: ben = 0.0_dp REAL(KIND=dp) :: kxr = 0.0_dp, kx2 = 0.0_dp + REAL(KIND=dp) :: enscale = 0.0_dp ! LOGICAL :: xb_interaction = .FALSE. LOGICAL :: do_nonbonded = .FALSE. @@ -159,7 +166,6 @@ MODULE cp_control_types LOGICAL :: coulomb_lr = .FALSE. LOGICAL :: tb3_interaction = .FALSE. LOGICAL :: check_atomic_charges = .FALSE. - LOGICAL :: old_coulomb_damping = .FALSE. ! REAL(KIND=dp) :: xb_radius = 0.0_dp REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp @@ -172,6 +178,17 @@ MODULE cp_control_types REAL, DIMENSION(:), POINTER :: kab_vals => NULL() ! TYPE(pair_potential_p_type), POINTER :: nonbonded => NULL() + REAL(KIND=dp) :: eps_pair = 0.0_dp + REAL(KIND=dp), DIMENSION(:, :), & + POINTER :: rcpair => NULL() + ! + ! SRB terms + REAL(KIND=dp) :: ksrb = 0.0_dp, esrb = 0.0_dp, gscal = 0.0_dp + REAL(KIND=dp) :: c1srb = 0.0_dp, c2srb = 0.0_dp, shift = 0.0_dp + ! + ! EN shift in EEQ (molecular=1 or crystaline=2) + INTEGER :: enshift_type = 1 + TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver END TYPE xtb_control_type ! ************************************************************************************************** @@ -1072,6 +1089,7 @@ SUBROUTINE xtb_control_create(xtb_control) NULLIFY (xtb_control%kab_vals) NULLIFY (xtb_control%kab_types) NULLIFY (xtb_control%nonbonded) + NULLIFY (xtb_control%rcpair) END SUBROUTINE xtb_control_create @@ -1092,6 +1110,9 @@ SUBROUTINE xtb_control_release(xtb_control) IF (ASSOCIATED(xtb_control%kab_types)) THEN DEALLOCATE (xtb_control%kab_types) END IF + IF (ASSOCIATED(xtb_control%rcpair)) THEN + DEALLOCATE (xtb_control%rcpair) + END IF IF (ASSOCIATED(xtb_control%nonbonded)) THEN CALL pair_potential_p_release(xtb_control%nonbonded) END IF diff --git a/src/cp_control_utils.F b/src/cp_control_utils.F index e24972cb7a..205ee377a9 100644 --- a/src/cp_control_utils.F +++ b/src/cp_control_utils.F @@ -11,9 +11,10 @@ MODULE cp_control_utils USE bibliography, ONLY: & Andreussi2012, Dewar1977, Dewar1985, Elstner1998, Fattebert2002, Grimme2017, Hu2007, & - Krack2000, Lippert1997, Lippert1999, Porezag1995, Repasky2002, Rocha2006, Schenter2008, & - Seifert1996, Souza2002, Stengel2009, Stewart1989, Stewart2007, Thiel1992, Umari2002, & - VanVoorhis2015, VandeVondele2005a, VandeVondele2005b, Yin2017, Zhechkov2005, cite_reference + Krack2000, Lippert1997, Lippert1999, Porezag1995, Pracht2019, Repasky2002, Rocha2006, & + Schenter2008, Seifert1996, Souza2002, Stengel2009, Stewart1989, Stewart2007, Thiel1992, & + Umari2002, VanVoorhis2015, VandeVondele2005a, VandeVondele2005b, Yin2017, Zhechkov2005, & + cite_reference USE cp_control_types, ONLY: & admm_control_create, admm_control_type, ddapc_control_create, ddapc_restraint_type, & dft_control_create, dft_control_type, efield_type, expot_control_create, & @@ -27,6 +28,7 @@ MODULE cp_control_utils cp_print_key_unit_nr USE cp_units, ONLY: cp_unit_from_cp2k,& cp_unit_to_cp2k + USE eeq_input, ONLY: read_eeq_param USE force_fields_input, ONLY: read_gp_section USE input_constants, ONLY: & admm1_type, admm2_type, admmp_type, admmq_type, admms_type, constant_env, custom_env, & @@ -50,7 +52,7 @@ MODULE cp_control_utils sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, sccs_derivative_fft, & sccs_fattebert_gygi, sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, & sic_mauri_us, sic_none, slater, tddfpt_dipole_length, tddfpt_excitations, & - tddfpt_kernel_stda, use_mom_ref_user + tddfpt_kernel_stda, use_mom_ref_user, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none USE input_cp2k_check, ONLY: xc_functionals_expand USE input_cp2k_dft, ONLY: create_dft_section USE input_enumeration_types, ONLY: enum_i2c,& @@ -723,6 +725,7 @@ SUBROUTINE read_qs_section(qs_control, qs_section) CHARACTER(len=*), PARAMETER :: routineN = 'read_qs_section' + CHARACTER(LEN=default_string_length) :: cval CHARACTER(LEN=default_string_length), & DIMENSION(:), POINTER :: clist INTEGER :: handle, itmp, j, jj, k, n_rep, n_var, & @@ -732,15 +735,16 @@ SUBROUTINE read_qs_section(qs_control, qs_section) REAL(dp) :: tmp, tmpsqrt, value REAL(dp), POINTER :: scal(:) TYPE(section_vals_type), POINTER :: cdft_control_section, ddapc_restraint_section, & - dftb_parameter, dftb_section, genpot_section, lri_optbas_section, mull_section, & - nonbonded_section, s2_restraint_section, se_section, xtb_parameter, xtb_section + dftb_parameter, dftb_section, eeq_section, genpot_section, lri_optbas_section, & + mull_section, nonbonded_section, s2_restraint_section, se_section, xtb_parameter, & + xtb_section CALL timeset(routineN, handle) was_present = .FALSE. NULLIFY (mull_section, ddapc_restraint_section, s2_restraint_section, & se_section, dftb_section, xtb_section, dftb_parameter, xtb_parameter, lri_optbas_section, & - cdft_control_section, genpot_section) + cdft_control_section, genpot_section, eeq_section) mull_section => section_vals_get_subs_vals(qs_section, "MULLIKEN_RESTRAINT") ddapc_restraint_section => section_vals_get_subs_vals(qs_section, "DDAPC_RESTRAINT") @@ -750,6 +754,7 @@ SUBROUTINE read_qs_section(qs_control, qs_section) xtb_section => section_vals_get_subs_vals(qs_section, "xTB") dftb_parameter => section_vals_get_subs_vals(dftb_section, "PARAMETER") xtb_parameter => section_vals_get_subs_vals(xtb_section, "PARAMETER") + eeq_section => section_vals_get_subs_vals(xtb_section, "EEQ") lri_optbas_section => section_vals_get_subs_vals(qs_section, "OPTIMIZE_LRI_BASIS") cdft_control_section => section_vals_get_subs_vals(qs_section, "CDFT") nonbonded_section => section_vals_get_subs_vals(xtb_section, "NONBONDED") @@ -922,6 +927,7 @@ SUBROUTINE read_qs_section(qs_control, qs_section) CASE (do_method_xtb) qs_control%xtb = .TRUE. CALL cite_reference(Grimme2017) + CALL cite_reference(Pracht2019) CASE (do_method_mndo) CALL cite_reference(Dewar1977) qs_control%semi_empirical = .TRUE. @@ -1197,6 +1203,7 @@ SUBROUTINE read_qs_section(qs_control, qs_section) ! xTB code IF (qs_control%xtb) THEN + CALL section_vals_val_get(xtb_section, "GFN_TYPE", i_val=qs_control%xtb_control%gfn_type) CALL section_vals_val_get(xtb_section, "DO_EWALD", explicit=explicit) IF (explicit) THEN CALL section_vals_val_get(xtb_section, "DO_EWALD", & @@ -1204,43 +1211,208 @@ SUBROUTINE read_qs_section(qs_control, qs_section) ELSE qs_control%xtb_control%do_ewald = (qs_control%periodicity /= 0) END IF + ! vdW + CALL section_vals_val_get(xtb_section, "VDW_POTENTIAL", explicit=explicit) + IF (explicit) THEN + CALL section_vals_val_get(xtb_section, "VDW_POTENTIAL", c_val=cval) + CALL uppercase(cval) + SELECT CASE (cval) + CASE ("NONE") + qs_control%xtb_control%vdw_type = xtb_vdw_type_none + CASE ("DFTD3") + qs_control%xtb_control%vdw_type = xtb_vdw_type_d3 + CASE ("DFTD4") + qs_control%xtb_control%vdw_type = xtb_vdw_type_d4 + CASE DEFAULT + CPABORT("vdW type") + END SELECT + ELSE + SELECT CASE (qs_control%xtb_control%gfn_type) + CASE (0) + qs_control%xtb_control%vdw_type = xtb_vdw_type_d4 + CASE (1) + qs_control%xtb_control%vdw_type = xtb_vdw_type_d3 + CASE (2) + qs_control%xtb_control%vdw_type = xtb_vdw_type_d4 + CPABORT("gfn2-xtb tbd") + CASE DEFAULT + CPABORT("GFN type") + END SELECT + END IF + ! CALL section_vals_val_get(xtb_section, "STO_NG", i_val=ngauss) qs_control%xtb_control%sto_ng = ngauss CALL section_vals_val_get(xtb_section, "HYDROGEN_STO_NG", i_val=ngauss) qs_control%xtb_control%h_sto_ng = ngauss CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_PATH", & c_val=qs_control%xtb_control%parameter_file_path) - CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", & - c_val=qs_control%xtb_control%parameter_file_name) + CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", explicit=explicit) + IF (explicit) THEN + CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", & + c_val=qs_control%xtb_control%parameter_file_name) + ELSE + SELECT CASE (qs_control%xtb_control%gfn_type) + CASE (0) + qs_control%xtb_control%parameter_file_name = "xTB0_parameters" + CASE (1) + qs_control%xtb_control%parameter_file_name = "xTB1_parameters" + CASE (2) + CPABORT("gfn2-xtb tbd") + CASE DEFAULT + CPABORT("GFN type") + END SELECT + END IF ! D3 Dispersion CALL section_vals_val_get(xtb_parameter, "DISPERSION_RADIUS", & r_val=qs_control%xtb_control%rcdisp) CALL section_vals_val_get(xtb_parameter, "COORDINATION_CUTOFF", & r_val=qs_control%xtb_control%epscn) - CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", r_vals=scal) - qs_control%xtb_control%s6 = scal(1) - qs_control%xtb_control%s8 = scal(2) - CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", r_vals=scal) - qs_control%xtb_control%a1 = scal(1) - qs_control%xtb_control%a2 = scal(2) + CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", explicit=explicit) + IF (explicit) THEN + CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", r_vals=scal) + qs_control%xtb_control%s6 = scal(1) + qs_control%xtb_control%s8 = scal(2) + ELSE + SELECT CASE (qs_control%xtb_control%gfn_type) + CASE (0) + qs_control%xtb_control%s6 = 1.00_dp + qs_control%xtb_control%s8 = 2.85_dp + CASE (1) + qs_control%xtb_control%s6 = 1.00_dp + qs_control%xtb_control%s8 = 2.40_dp + CASE (2) + CPABORT("gfn2-xtb tbd") + CASE DEFAULT + CPABORT("GFN type") + END SELECT + END IF + CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", explicit=explicit) + IF (explicit) THEN + CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", r_vals=scal) + qs_control%xtb_control%a1 = scal(1) + qs_control%xtb_control%a2 = scal(2) + ELSE + SELECT CASE (qs_control%xtb_control%gfn_type) + CASE (0) + qs_control%xtb_control%a1 = 0.80_dp + qs_control%xtb_control%a2 = 4.60_dp + CASE (1) + qs_control%xtb_control%a1 = 0.63_dp + qs_control%xtb_control%a2 = 5.00_dp + CASE (2) + CPABORT("gfn2-xtb tbd") + CASE DEFAULT + CPABORT("GFN type") + END SELECT + END IF CALL section_vals_val_get(xtb_parameter, "DISPERSION_PARAMETER_FILE", & c_val=qs_control%xtb_control%dispersion_parameter_file) ! global parameters - CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", r_vals=scal) - qs_control%xtb_control%ks = scal(1) - qs_control%xtb_control%kp = scal(2) - qs_control%xtb_control%kd = scal(3) - qs_control%xtb_control%ksp = scal(4) - qs_control%xtb_control%k2sh = scal(5) - CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", r_vals=scal) - qs_control%xtb_control%kg = scal(1) - qs_control%xtb_control%kf = scal(2) + CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", explicit=explicit) + IF (explicit) THEN + CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", r_vals=scal) + qs_control%xtb_control%ks = scal(1) + qs_control%xtb_control%kp = scal(2) + qs_control%xtb_control%kd = scal(3) + qs_control%xtb_control%ksp = scal(4) + qs_control%xtb_control%k2sh = scal(5) + IF (qs_control%xtb_control%gfn_type == 0) THEN + ! enforce ksp for gfn0 + qs_control%xtb_control%ksp = 0.5_dp*(scal(1) + scal(2)) + END IF + ELSE + SELECT CASE (qs_control%xtb_control%gfn_type) + CASE (0) + qs_control%xtb_control%ks = 2.00_dp + qs_control%xtb_control%kp = 2.4868_dp + qs_control%xtb_control%kd = 2.27_dp + qs_control%xtb_control%ksp = 2.2434_dp + qs_control%xtb_control%k2sh = 1.1241_dp + CASE (1) + qs_control%xtb_control%ks = 1.85_dp + qs_control%xtb_control%kp = 2.25_dp + qs_control%xtb_control%kd = 2.00_dp + qs_control%xtb_control%ksp = 2.08_dp + qs_control%xtb_control%k2sh = 2.85_dp + CASE (2) + CPABORT("gfn2-xtb tbd") + CASE DEFAULT + CPABORT("GFN type") + END SELECT + END IF + CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", explicit=explicit) + IF (explicit) THEN + CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", r_vals=scal) + qs_control%xtb_control%kg = scal(1) + qs_control%xtb_control%kf = scal(2) + ELSE + SELECT CASE (qs_control%xtb_control%gfn_type) + CASE (0) + qs_control%xtb_control%kg = 2.00_dp + qs_control%xtb_control%kf = 1.50_dp + CASE (1) + qs_control%xtb_control%kg = 2.00_dp + qs_control%xtb_control%kf = 1.50_dp + CASE (2) + CPABORT("gfn2-xtb tbd") + CASE DEFAULT + CPABORT("GFN type") + END SELECT + END IF CALL section_vals_val_get(xtb_parameter, "CN_CONSTANTS", r_vals=scal) qs_control%xtb_control%kcns = scal(1) qs_control%xtb_control%kcnp = scal(2) qs_control%xtb_control%kcnd = scal(3) - CALL section_vals_val_get(xtb_parameter, "EN_CONSTANT", r_vals=scal) - qs_control%xtb_control%ken = scal(1) + ! + CALL section_vals_val_get(xtb_parameter, "EN_CONSTANTS", explicit=explicit) + IF (explicit) THEN + CALL section_vals_val_get(xtb_parameter, "EN_CONSTANTS", r_vals=scal) + SELECT CASE (qs_control%xtb_control%gfn_type) + CASE (0) + qs_control%xtb_control%ksen = scal(1) + qs_control%xtb_control%kpen = scal(2) + qs_control%xtb_control%kden = scal(3) + CASE (1) + qs_control%xtb_control%ken = scal(1) + CASE (2) + CPABORT("gfn2-xtb tbd") + CASE DEFAULT + CPABORT("GFN type") + END SELECT + ELSE + SELECT CASE (qs_control%xtb_control%gfn_type) + CASE (0) + qs_control%xtb_control%ksen = 0.006_dp + qs_control%xtb_control%kpen = -0.001_dp + qs_control%xtb_control%kden = -0.002_dp + CASE (1) + qs_control%xtb_control%ken = -0.007_dp + CASE (2) + CPABORT("gfn2-xtb tbd") + CASE DEFAULT + CPABORT("GFN type") + END SELECT + END IF + ! ben + CALL section_vals_val_get(xtb_parameter, "BEN_CONSTANT", r_vals=scal) + qs_control%xtb_control%ben = scal(1) + ! enscale (hidden parameter in repulsion + CALL section_vals_val_get(xtb_parameter, "ENSCALE", explicit=explicit) + IF (explicit) THEN + CALL section_vals_val_get(xtb_parameter, "ENSCALE", & + r_val=qs_control%xtb_control%enscale) + ELSE + SELECT CASE (qs_control%xtb_control%gfn_type) + CASE (0) + qs_control%xtb_control%enscale = -0.09_dp + CASE (1) + qs_control%xtb_control%enscale = 0._dp + CASE (2) + CPABORT("gfn2-xtb tbd") + CASE DEFAULT + CPABORT("GFN type") + END SELECT + END IF ! XB CALL section_vals_val_get(xtb_section, "USE_HALOGEN_CORRECTION", & l_val=qs_control%xtb_control%xb_interaction) @@ -1258,9 +1430,9 @@ SUBROUTINE read_qs_section(qs_control, qs_section) CALL read_gp_section(qs_control%xtb_control%nonbonded, genpot_section, 0) END IF END IF !nonbonded + CALL section_vals_val_get(xtb_section, "EPS_PAIRPOTENTIAL", & + r_val=qs_control%xtb_control%eps_pair) ! SR Coulomb - CALL section_vals_val_get(xtb_section, "OLD_COULOMB_DAMPING", & - l_val=qs_control%xtb_control%old_coulomb_damping) CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_CUT", r_vals=scal) qs_control%xtb_control%coulomb_sr_cut = scal(1) CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_EPS", r_vals=scal) @@ -1269,17 +1441,29 @@ SUBROUTINE read_qs_section(qs_control, qs_section) CALL section_vals_val_get(xtb_parameter, "XB_RADIUS", r_val=qs_control%xtb_control%xb_radius) ! Kab CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", n_rep_val=n_rep) - ! For debug purposes - CALL section_vals_val_get(xtb_section, "COULOMB_INTERACTION", & - l_val=qs_control%xtb_control%coulomb_interaction) - CALL section_vals_val_get(xtb_section, "COULOMB_LR", & - l_val=qs_control%xtb_control%coulomb_lr) - CALL section_vals_val_get(xtb_section, "TB3_INTERACTION", & - l_val=qs_control%xtb_control%tb3_interaction) - ! Check for bad atomic charges - CALL section_vals_val_get(xtb_section, "CHECK_ATOMIC_CHARGES", & - l_val=qs_control%xtb_control%check_atomic_charges) - + ! Coulomb + SELECT CASE (qs_control%xtb_control%gfn_type) + CASE (0) + qs_control%xtb_control%coulomb_interaction = .FALSE. + qs_control%xtb_control%coulomb_lr = .FALSE. + qs_control%xtb_control%tb3_interaction = .FALSE. + qs_control%xtb_control%check_atomic_charges = .FALSE. + CASE (1) + ! For debugging purposes + CALL section_vals_val_get(xtb_section, "COULOMB_INTERACTION", & + l_val=qs_control%xtb_control%coulomb_interaction) + CALL section_vals_val_get(xtb_section, "COULOMB_LR", & + l_val=qs_control%xtb_control%coulomb_lr) + CALL section_vals_val_get(xtb_section, "TB3_INTERACTION", & + l_val=qs_control%xtb_control%tb3_interaction) + ! Check for bad atomic charges + CALL section_vals_val_get(xtb_section, "CHECK_ATOMIC_CHARGES", & + l_val=qs_control%xtb_control%check_atomic_charges) + CASE (2) + CPABORT("gfn2-xtb tbd") + CASE DEFAULT + CPABORT("GFN type") + END SELECT qs_control%xtb_control%kab_nval = n_rep IF (n_rep > 0) THEN ALLOCATE (qs_control%xtb_control%kab_param(3, n_rep)) @@ -1297,6 +1481,33 @@ SUBROUTINE read_qs_section(qs_control, qs_section) READ (clist(3), '(F10.0)') qs_control%xtb_control%kab_vals(j) END DO END IF + + IF (qs_control%xtb_control%gfn_type == 0) THEN + CALL section_vals_val_get(xtb_parameter, "SRB_PARAMETER", r_vals=scal) + qs_control%xtb_control%ksrb = scal(1) + qs_control%xtb_control%esrb = scal(2) + qs_control%xtb_control%gscal = scal(3) + qs_control%xtb_control%c1srb = scal(4) + qs_control%xtb_control%c2srb = scal(5) + qs_control%xtb_control%shift = scal(6) + END IF + + CALL section_vals_val_get(xtb_section, "EN_SHIFT_TYPE", c_val=cval) + CALL uppercase(cval) + SELECT CASE (TRIM(cval)) + CASE ("SELECT") + qs_control%xtb_control%enshift_type = 0 + CASE ("MOLECULE") + qs_control%xtb_control%enshift_type = 1 + CASE ("CRYSTAL") + qs_control%xtb_control%enshift_type = 2 + CASE DEFAULT + CPABORT("Unknown value for EN_SHIFT_TYPE") + END SELECT + + ! EEQ solver params + CALL read_eeq_param(eeq_section, qs_control%xtb_control%eeq_sparam) + END IF ! Optimize LRI basis set @@ -1938,14 +2149,30 @@ SUBROUTINE write_xtb_control(xtb_control, dft_section) "xTB| Basis expansion STO-NG", xtb_control%sto_ng WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") & "xTB| Basis expansion STO-NG for Hydrogen", xtb_control%h_sto_ng + WRITE (UNIT=output_unit, FMT="(T2,A,T71,E10.4)") & + "xTB| Repulsive pair potential accuracy", xtb_control%eps_pair + WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.6)") & + "xTB| Repulsive enhancement factor", xtb_control%enscale WRITE (UNIT=output_unit, FMT="(T2,A,T71,L10)") & "xTB| Halogen interaction potential", xtb_control%xb_interaction WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.3)") & "xTB| Halogen interaction potential cutoff radius", xtb_control%xb_radius WRITE (UNIT=output_unit, FMT="(T2,A,T71,L10)") & "xTB| Nonbonded interactions", xtb_control%do_nonbonded - WRITE (UNIT=output_unit, FMT="(T2,A,T31,A50)") & - "xTB| D3 Dispersion: Parameter file", ADJUSTR(TRIM(xtb_control%dispersion_parameter_file)) + SELECT CASE (xtb_control%vdw_type) + CASE (xtb_vdw_type_none) + WRITE (UNIT=output_unit, FMT="(T2,A)") "xTB| No vdW potential selected" + CASE (xtb_vdw_type_d3) + WRITE (UNIT=output_unit, FMT="(T2,A,T72,A)") "xTB| vdW potential type:", "DFTD3(BJ)" + WRITE (UNIT=output_unit, FMT="(T2,A,T31,A50)") & + "xTB| D3 Dispersion: Parameter file", ADJUSTR(TRIM(xtb_control%dispersion_parameter_file)) + CASE (xtb_vdw_type_d4) + WRITE (UNIT=output_unit, FMT="(T2,A,T76,A)") "xTB| vdW potential type:", "DFTD4" + WRITE (UNIT=output_unit, FMT="(T2,A,T31,A50)") & + "xTB| D4 Dispersion: Parameter file", ADJUSTR(TRIM(xtb_control%dispersion_parameter_file)) + CASE DEFAULT + CPABORT("vdw type") + END SELECT WRITE (UNIT=output_unit, FMT="(T2,A,T51,3F10.3)") & "xTB| Huckel constants ks kp kd", xtb_control%ks, xtb_control%kp, xtb_control%kd WRITE (UNIT=output_unit, FMT="(T2,A,T61,2F10.3)") & diff --git a/src/cp_subsys_methods.F b/src/cp_subsys_methods.F index fd60d64608..524bc3eeb2 100644 --- a/src/cp_subsys_methods.F +++ b/src/cp_subsys_methods.F @@ -106,8 +106,7 @@ SUBROUTINE cp_subsys_create(subsys, para_env, & INTEGER :: stress_tensor INTEGER, DIMENSION(:), POINTER :: seed_vals - LOGICAL :: atomic_energy, atomic_stress, & - my_use_motion_section, & + LOGICAL :: atomic_energy, my_use_motion_section, & pv_availability, pv_diagonal, & pv_numerical TYPE(atomic_kind_list_type), POINTER :: atomic_kinds @@ -208,12 +207,6 @@ SUBROUTINE cp_subsys_create(subsys, para_env, & CALL atprop_create(subsys%atprop) CALL section_vals_val_get(my_force_env_section, "PROPERTIES%ATOMIC%ENERGY", l_val=atomic_energy) subsys%atprop%energy = atomic_energy - CALL section_vals_val_get(my_force_env_section, "PROPERTIES%ATOMIC%PRESSURE", l_val=atomic_stress) - IF (atomic_stress) THEN - CPASSERT(pv_availability) - CPASSERT(.NOT. pv_numerical) - END IF - subsys%atprop%stress = atomic_stress CALL cp_result_create(subsys%results) END SUBROUTINE cp_subsys_create diff --git a/src/eeq_data.F b/src/eeq_data.F new file mode 100644 index 0000000000..37949e1bd0 --- /dev/null +++ b/src/eeq_data.F @@ -0,0 +1,262 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2024 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \brief EEQ data from different sources +!> \author JGH +! ************************************************************************************************** +MODULE eeq_data + USE kinds, ONLY: dp +#include "./base/base_uses.f90" + + IMPLICIT NONE + + PRIVATE + + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'eeq_data' + + ! ========================================================================== + ! 2019-2020 Sebastian Ehlert : EEQ gfn0-xTB parameters + INTEGER, PARAMETER :: maxElem = 86 + ! COULOMB DATA + !> Electronegativity for the EEQ model + REAL(KIND=dp), PARAMETER :: eeqChi(1:maxElem) = [& + & 1.2500000_dp, 1.2912463_dp, 0.8540050_dp, 1.1723939_dp, 1.1094487_dp, & + & 1.3860275_dp, 1.5341534_dp, 1.5378836_dp, 1.5890750_dp, 1.2893646_dp, & + & 0.7891208_dp, 0.9983021_dp, 0.9620847_dp, 1.0441134_dp, 1.4789559_dp, & + & 1.3926377_dp, 1.4749100_dp, 1.2250415_dp, 0.8162292_dp, 1.1252036_dp, & + & 0.9641451_dp, 0.8810155_dp, 0.9741986_dp, 1.1029038_dp, 1.0076949_dp, & + & 0.7744353_dp, 0.7554040_dp, 1.0182630_dp, 1.0316167_dp, 1.6317474_dp, & + & 1.1186739_dp, 1.0345958_dp, 1.3090772_dp, 1.4119283_dp, 1.4500674_dp, & + & 1.1746889_dp, 0.6686200_dp, 1.0744648_dp, 0.9107813_dp, 0.7876056_dp, & + & 1.0039889_dp, 0.9225265_dp, 0.9035515_dp, 1.0332301_dp, 1.0293975_dp, & + & 1.0549549_dp, 1.2356867_dp, 1.2793315_dp, 1.1145650_dp, 1.1214927_dp, & + & 1.2123167_dp, 1.4003158_dp, 1.4255511_dp, 1.1640198_dp, 0.4685133_dp, & + & 1.0687873_dp, 0.9335398_dp, 1.0573550_dp, 1.0532043_dp, 1.0490537_dp, & + & 1.0449031_dp, 1.0407524_dp, 1.0366018_dp, 1.0324512_dp, 1.0283005_dp, & + & 1.0241499_dp, 1.0199992_dp, 1.0158486_dp, 1.0116980_dp, 1.0075473_dp, & + & 1.0033967_dp, 0.8612827_dp, 1.0422031_dp, 0.7633168_dp, 0.6019707_dp, & + & 0.7499393_dp, 0.9511744_dp, 0.9357472_dp, 1.3555382_dp, 1.2006726_dp, & + & 1.2092025_dp, 1.1736669_dp, 1.1936584_dp, 1.3045488_dp, 1.1964604_dp, & + & 1.2653792_dp] + !> Chemical hardness for the EEQ model + REAL(KIND=dp), PARAMETER :: eeqGam(1:maxElem) = [& + &-0.3023159_dp, 0.7743046_dp, 0.5303164_dp, 0.2176474_dp, 0.1956176_dp, & + & 0.0308461_dp, 0.0559522_dp, 0.0581228_dp, 0.1574017_dp, 0.6825784_dp, & + & 0.3922376_dp, 0.5581866_dp, 0.3017510_dp, 0.1039137_dp, 0.2124917_dp, & + & 0.0580720_dp, 0.2537467_dp, 0.5780354_dp, 0.3920658_dp, -0.0024897_dp, & + &-0.0061520_dp, 0.1663252_dp, 0.1051751_dp, 0.0009900_dp, 0.0976543_dp, & + & 0.0612028_dp, 0.0561526_dp, 0.0899774_dp, 0.1313171_dp, 0.5728071_dp, & + & 0.1741615_dp, 0.2671888_dp, 0.2351989_dp, 0.0718104_dp, 0.3458143_dp, & + & 0.8203265_dp, 0.4287770_dp, 0.2667067_dp, 0.0873658_dp, 0.0599431_dp, & + & 0.1581972_dp, 0.1716374_dp, 0.2721649_dp, 0.2817608_dp, 0.1391572_dp, & + & 0.1175925_dp, 0.2316104_dp, 0.2256303_dp, 0.1230459_dp, 0.0141941_dp, & + & 0.0188612_dp, 0.0230207_dp, 0.3644113_dp, 0.1668461_dp, 0.5167533_dp, & + & 0.1979578_dp, 0.0345176_dp, 0.0240233_dp, 0.0246333_dp, 0.0252433_dp, & + & 0.0258532_dp, 0.0264632_dp, 0.0270732_dp, 0.0276832_dp, 0.0282931_dp, & + & 0.0289031_dp, 0.0295131_dp, 0.0301230_dp, 0.0307330_dp, 0.0313430_dp, & + & 0.0319529_dp, 0.0262881_dp, 0.1715396_dp, 0.1803633_dp, 0.3631824_dp, & + & 0.3010980_dp, 0.1100299_dp, 0.0277514_dp, 0.0554975_dp, 0.7723231_dp, & + & 0.1287718_dp, 0.1034598_dp, 0.0114935_dp, 0.0160842_dp, 0.3369611_dp, & + & 0.1844179_dp] + + !> Coordination number dependence of the EN in the EEQ model + REAL(KIND=dp), PARAMETER :: eeqkCN(1:maxElem) = [& + & 0.0248762_dp, 0.1342276_dp, 0.0103048_dp, -0.0352374_dp, -0.0980031_dp, & + & 0.0643920_dp, 0.1053273_dp, 0.1394809_dp, 0.1276675_dp, -0.1081936_dp, & + &-0.0008132_dp, -0.0279860_dp, -0.0521436_dp, -0.0257206_dp, 0.1651461_dp, & + & 0.0914418_dp, 0.1213634_dp, -0.0636298_dp, -0.0045838_dp, 0.0007509_dp, & + &-0.0307730_dp, -0.0286150_dp, -0.0341465_dp, -0.0419655_dp, -0.0088536_dp, & + &-0.1001069_dp, -0.1190502_dp, -0.0726233_dp, -0.0219233_dp, 0.0641913_dp, & + &-0.0103130_dp, 0.0262628_dp, 0.0222202_dp, 0.0709954_dp, 0.0422244_dp, & + &-0.0308245_dp, 0.0086249_dp, -0.0237146_dp, -0.0721798_dp, -0.0848810_dp, & + &-0.0402828_dp, -0.0372396_dp, -0.0027043_dp, 0.0525839_dp, 0.0051192_dp, & + & 0.0188401_dp, 0.0103998_dp, 0.0000549_dp, 0.0087717_dp, -0.0237228_dp, & + & 0.0169656_dp, 0.0924186_dp, 0.0352884_dp, -0.0091444_dp, 0.0192916_dp, & + &-0.0154483_dp, -0.0736833_dp, -0.0064191_dp, -0.0093012_dp, -0.0121833_dp, & + &-0.0150654_dp, -0.0179475_dp, -0.0208296_dp, -0.0237117_dp, -0.0265938_dp, & + &-0.0294759_dp, -0.0323580_dp, -0.0352400_dp, -0.0381221_dp, -0.0410042_dp, & + &-0.0438863_dp, -0.0894776_dp, -0.0333583_dp, -0.0154963_dp, -0.0121092_dp, & + &-0.0744239_dp, 0.0050138_dp, -0.0153757_dp, -0.0029221_dp, 0.0239125_dp, & + & 0.0183012_dp, -0.0238011_dp, -0.0268025_dp, 0.0136505_dp, -0.0132199_dp, & + &-0.0439890_dp] + !> Charge width in the EEQ model + REAL(KIND=dp), PARAMETER :: eeqAlp(1:maxElem) = [& + & 0.7490227_dp, 0.4196569_dp, 1.4256190_dp, 2.0698743_dp, 1.7358798_dp, & + & 1.8288757_dp, 1.9346081_dp, 1.6974795_dp, 0.8169179_dp, 0.6138441_dp, & + & 1.7294046_dp, 1.7925036_dp, 1.2156739_dp, 1.5314457_dp, 1.3730859_dp, & + & 1.7936326_dp, 2.4255996_dp, 1.5891656_dp, 2.1829647_dp, 1.4177623_dp, & + & 1.5181399_dp, 1.9919805_dp, 1.7171675_dp, 2.0655063_dp, 1.3318009_dp, & + & 1.3660068_dp, 1.5694128_dp, 1.2762644_dp, 1.0039549_dp, 0.7338863_dp, & + & 3.2596250_dp, 1.7530299_dp, 1.5281792_dp, 2.1837813_dp, 2.1642027_dp, & + & 2.7280594_dp, 0.7838049_dp, 1.4274742_dp, 1.8023947_dp, 1.6093288_dp, & + & 1.3834349_dp, 1.1740977_dp, 1.5768259_dp, 1.3205263_dp, 1.4259466_dp, & + & 1.1499748_dp, 0.7013009_dp, 1.2374416_dp, 1.3799991_dp, 1.8528424_dp, & + & 1.8497568_dp, 2.0159294_dp, 1.2903708_dp, 2.0199161_dp, 0.9530522_dp, & + & 1.5015025_dp, 2.1917012_dp, 1.9134370_dp, 1.9897910_dp, 2.0661450_dp, & + & 2.1424991_dp, 2.2188531_dp, 2.2952071_dp, 2.3715611_dp, 2.4479151_dp, & + & 2.5242691_dp, 2.6006231_dp, 2.6769771_dp, 2.7533312_dp, 2.8296852_dp, & + & 2.9060392_dp, 1.6423047_dp, 1.3567622_dp, 1.8966648_dp, 0.8253100_dp, & + & 0.7412219_dp, 1.0350883_dp, 0.9692278_dp, 1.0048087_dp, 2.3138674_dp, & + & 2.8055966_dp, 3.0968677_dp, 1.6597596_dp, 3.2191575_dp, 1.5388148_dp, & + & 2.1222013_dp] + + ! covalent radii (taken from Pyykko and Atsumi, Chem. Eur. J. 15, 2009, 188-197) + ! values for metals decreased by 10 % + REAL(KIND=dp), PARAMETER :: rcov(1:maxElem) = [& + & 0.32_dp, 0.46_dp, 1.20_dp, 0.94_dp, 0.77_dp, 0.75_dp, 0.71_dp, 0.63_dp, & + & 0.64_dp, 0.67_dp, 1.40_dp, 1.25_dp, 1.13_dp, 1.04_dp, 1.10_dp, 1.02_dp, & + & 0.99_dp, 0.96_dp, 1.76_dp, 1.54_dp, 1.33_dp, 1.22_dp, 1.21_dp, 1.10_dp, & + & 1.07_dp, 1.04_dp, 1.00_dp, 0.99_dp, 1.01_dp, 1.09_dp, 1.12_dp, 1.09_dp, & + & 1.15_dp, 1.10_dp, 1.14_dp, 1.17_dp, 1.89_dp, 1.67_dp, 1.47_dp, 1.39_dp, & + & 1.32_dp, 1.24_dp, 1.15_dp, 1.13_dp, 1.13_dp, 1.08_dp, 1.15_dp, 1.23_dp, & + & 1.28_dp, 1.26_dp, 1.26_dp, 1.23_dp, 1.32_dp, 1.31_dp, 2.09_dp, 1.76_dp, & + & 1.62_dp, 1.47_dp, 1.58_dp, 1.57_dp, 1.56_dp, 1.55_dp, 1.51_dp, 1.52_dp, & + & 1.51_dp, 1.50_dp, 1.49_dp, 1.49_dp, 1.48_dp, 1.53_dp, 1.46_dp, 1.37_dp, & + & 1.31_dp, 1.23_dp, 1.18_dp, 1.16_dp, 1.11_dp, 1.12_dp, 1.13_dp, 1.32_dp, & + & 1.30_dp, 1.30_dp, 1.36_dp, 1.31_dp, 1.38_dp, 1.42_dp] + ! ========================================================================== + !> Electronegativity equilibration charge model published in + !> + !> E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth + !> and S. Grimme, *J. Chem. Phys.*, **2019**, 150, 154122. + !> DOI: [10.1063/1.5090222](https://dx.doi.org/10.1063/1.5090222) + ! + !> Maximum atomic number allowed in EEQ calculations + INTEGER, PARAMETER :: max_elem = 103 + + !> Element-specific electronegativity for the electronegativity equilibration charges. + REAL(dp), PARAMETER :: eeq_chi(max_elem) = [& + & 1.23695041_dp, 1.26590957_dp, 0.54341808_dp, 0.99666991_dp, 1.26691604_dp, & + & 1.40028282_dp, 1.55819364_dp, 1.56866440_dp, 1.57540015_dp, 1.15056627_dp, & + & 0.55936220_dp, 0.72373742_dp, 1.12910844_dp, 1.12306840_dp, 1.52672442_dp, & + & 1.40768172_dp, 1.48154584_dp, 1.31062963_dp, 0.40374140_dp, 0.75442607_dp, & + & 0.76482096_dp, 0.98457281_dp, 0.96702598_dp, 1.05266584_dp, 0.93274875_dp, & + & 1.04025281_dp, 0.92738624_dp, 1.07419210_dp, 1.07900668_dp, 1.04712861_dp, & + & 1.15018618_dp, 1.15388455_dp, 1.36313743_dp, 1.36485106_dp, 1.39801837_dp, & + & 1.18695346_dp, 0.36273870_dp, 0.58797255_dp, 0.71961946_dp, 0.96158233_dp, & + & 0.89585296_dp, 0.81360499_dp, 1.00794665_dp, 0.92613682_dp, 1.09152285_dp, & + & 1.14907070_dp, 1.13508911_dp, 1.08853785_dp, 1.11005982_dp, 1.12452195_dp, & + & 1.21642129_dp, 1.36507125_dp, 1.40340000_dp, 1.16653482_dp, 0.34125098_dp, & + & 0.58884173_dp, 0.68441115_dp, 0.56999999_dp, 0.56999999_dp, 0.56999999_dp, & + & 0.56999999_dp, 0.56999999_dp, 0.56999999_dp, 0.56999999_dp, 0.56999999_dp, & + & 0.56999999_dp, 0.56999999_dp, 0.56999999_dp, 0.56999999_dp, 0.56999999_dp, & + & 0.56999999_dp, 0.87936784_dp, 1.02761808_dp, 0.93297476_dp, 1.10172128_dp, & + & 0.97350071_dp, 1.16695666_dp, 1.23997927_dp, 1.18464453_dp, 1.14191734_dp, & + & 1.12334192_dp, 1.01485321_dp, 1.12950808_dp, 1.30804834_dp, 1.33689961_dp, & + & 1.27465977_dp, 1.06598299_dp, 0.68184178_dp, 1.04581665_dp, 1.09888688_dp, & + & 1.07206461_dp, 1.09821942_dp, 1.10900303_dp, 1.01039812_dp, 1.00095966_dp, & + & 1.11003303_dp, 1.16831853_dp, 1.00887482_dp, 1.05928842_dp, 1.07672363_dp, & + & 1.11308426_dp, 1.14340090_dp, 1.13714110_dp] + + !> Element-specific chemical hardnesses for the electronegativity equilibration charges. + REAL(dp), PARAMETER :: eeq_eta(max_elem) = [& + &-0.35015861_dp, 1.04121227_dp, 0.09281243_dp, 0.09412380_dp, 0.26629137_dp, & + & 0.19408787_dp, 0.05317918_dp, 0.03151644_dp, 0.32275132_dp, 1.30996037_dp, & + & 0.24206510_dp, 0.04147733_dp, 0.11634126_dp, 0.13155266_dp, 0.15350650_dp, & + & 0.15250997_dp, 0.17523529_dp, 0.28774450_dp, 0.42937314_dp, 0.01896455_dp, & + & 0.07179178_dp, -0.01121381_dp, -0.03093370_dp, 0.02716319_dp, -0.01843812_dp, & + &-0.15270393_dp, -0.09192645_dp, -0.13418723_dp, -0.09861139_dp, 0.18338109_dp, & + & 0.08299615_dp, 0.11370033_dp, 0.19005278_dp, 0.10980677_dp, 0.12327841_dp, & + & 0.25345554_dp, 0.58615231_dp, 0.16093861_dp, 0.04548530_dp, -0.02478645_dp, & + & 0.01909943_dp, 0.01402541_dp, -0.03595279_dp, 0.01137752_dp, -0.03697213_dp, & + & 0.08009416_dp, 0.02274892_dp, 0.12801822_dp, -0.02078702_dp, 0.05284319_dp, & + & 0.07581190_dp, 0.09663758_dp, 0.09547417_dp, 0.07803344_dp, 0.64913257_dp, & + & 0.15348654_dp, 0.05054344_dp, 0.11000000_dp, 0.11000000_dp, 0.11000000_dp, & + & 0.11000000_dp, 0.11000000_dp, 0.11000000_dp, 0.11000000_dp, 0.11000000_dp, & + & 0.11000000_dp, 0.11000000_dp, 0.11000000_dp, 0.11000000_dp, 0.11000000_dp, & + & 0.11000000_dp, -0.02786741_dp, 0.01057858_dp, -0.03892226_dp, -0.04574364_dp, & + &-0.03874080_dp, -0.03782372_dp, -0.07046855_dp, 0.09546597_dp, 0.21953269_dp, & + & 0.02522348_dp, 0.15263050_dp, 0.08042611_dp, 0.01878626_dp, 0.08715453_dp, & + & 0.10500484_dp, 0.10034731_dp, 0.15801991_dp, -0.00071039_dp, -0.00170887_dp, & + &-0.00133327_dp, -0.00104386_dp, -0.00094936_dp, -0.00111390_dp, -0.00125257_dp, & + &-0.00095936_dp, -0.00102814_dp, -0.00104450_dp, -0.00112666_dp, -0.00101529_dp, & + &-0.00059592_dp, -0.00012585_dp, -0.00140896_dp] + !> Element-specific CN scaling constant for the electronegativity equilibration charges. + REAL(dp), PARAMETER :: eeq_kcn(max_elem) = [& + & 0.04916110_dp, 0.10937243_dp, -0.12349591_dp, -0.02665108_dp, -0.02631658_dp, & + & 0.06005196_dp, 0.09279548_dp, 0.11689703_dp, 0.15704746_dp, 0.07987901_dp, & + &-0.10002962_dp, -0.07712863_dp, -0.02170561_dp, -0.04964052_dp, 0.14250599_dp, & + & 0.07126660_dp, 0.13682750_dp, 0.14877121_dp, -0.10219289_dp, -0.08979338_dp, & + &-0.08273597_dp, -0.01754829_dp, -0.02765460_dp, -0.02558926_dp, -0.08010286_dp, & + &-0.04163215_dp, -0.09369631_dp, -0.03774117_dp, -0.05759708_dp, 0.02431998_dp, & + &-0.01056270_dp, -0.02692862_dp, 0.07657769_dp, 0.06561608_dp, 0.08006749_dp, & + & 0.14139200_dp, -0.05351029_dp, -0.06701705_dp, -0.07377246_dp, -0.02927768_dp, & + &-0.03867291_dp, -0.06929825_dp, -0.04485293_dp, -0.04800824_dp, -0.01484022_dp, & + & 0.07917502_dp, 0.06619243_dp, 0.02434095_dp, -0.01505548_dp, -0.03030768_dp, & + & 0.01418235_dp, 0.08953411_dp, 0.08967527_dp, 0.07277771_dp, -0.02129476_dp, & + &-0.06188828_dp, -0.06568203_dp, -0.11000000_dp, -0.11000000_dp, -0.11000000_dp, & + &-0.11000000_dp, -0.11000000_dp, -0.11000000_dp, -0.11000000_dp, -0.11000000_dp, & + &-0.11000000_dp, -0.11000000_dp, -0.11000000_dp, -0.11000000_dp, -0.11000000_dp, & + &-0.11000000_dp, -0.03585873_dp, -0.03132400_dp, -0.05902379_dp, -0.02827592_dp, & + &-0.07606260_dp, -0.02123839_dp, 0.03814822_dp, 0.02146834_dp, 0.01580538_dp, & + &-0.00894298_dp, -0.05864876_dp, -0.01817842_dp, 0.07721851_dp, 0.07936083_dp, & + & 0.05849285_dp, 0.00013506_dp, -0.00020631_dp, 0.00473118_dp, 0.01590519_dp, & + & 0.00369763_dp, 0.00417543_dp, 0.00706682_dp, 0.00488679_dp, 0.00505103_dp, & + & 0.00710682_dp, 0.00463050_dp, 0.00387799_dp, 0.00296795_dp, 0.00400648_dp, & + & 0.00548481_dp, 0.01350400_dp, 0.00675380_dp] + !> Element-specific charge widths for the electronegativity equilibration charges. + REAL(dp), PARAMETER :: eeq_rad(max_elem) = [& + & 0.55159092_dp, 0.66205886_dp, 0.90529132_dp, 1.51710827_dp, 2.86070364_dp, & + & 1.88862966_dp, 1.32250290_dp, 1.23166285_dp, 1.77503721_dp, 1.11955204_dp, & + & 1.28263182_dp, 1.22344336_dp, 1.70936266_dp, 1.54075036_dp, 1.38200579_dp, & + & 2.18849322_dp, 1.36779065_dp, 1.27039703_dp, 1.64466502_dp, 1.58859404_dp, & + & 1.65357953_dp, 1.50021521_dp, 1.30104175_dp, 1.46301827_dp, 1.32928147_dp, & + & 1.02766713_dp, 1.02291377_dp, 0.94343886_dp, 1.14881311_dp, 1.47080755_dp, & + & 1.76901636_dp, 1.98724061_dp, 2.41244711_dp, 2.26739524_dp, 2.95378999_dp, & + & 1.20807752_dp, 1.65941046_dp, 1.62733880_dp, 1.61344972_dp, 1.63220728_dp, & + & 1.60899928_dp, 1.43501286_dp, 1.54559205_dp, 1.32663678_dp, 1.37644152_dp, & + & 1.36051851_dp, 1.23395526_dp, 1.65734544_dp, 1.53895240_dp, 1.97542736_dp, & + & 1.97636542_dp, 2.05432381_dp, 3.80138135_dp, 1.43893803_dp, 1.75505957_dp, & + & 1.59815118_dp, 1.76401732_dp, 1.63999999_dp, 1.63999999_dp, 1.63999999_dp, & + & 1.63999999_dp, 1.63999999_dp, 1.63999999_dp, 1.63999999_dp, 1.63999999_dp, & + & 1.63999999_dp, 1.63999999_dp, 1.63999999_dp, 1.63999999_dp, 1.63999999_dp, & + & 1.63999999_dp, 1.47055223_dp, 1.81127084_dp, 1.40189963_dp, 1.54015481_dp, & + & 1.33721475_dp, 1.57165422_dp, 1.04815857_dp, 1.78342098_dp, 2.79106396_dp, & + & 1.78160840_dp, 2.47588882_dp, 2.37670734_dp, 1.76613217_dp, 2.66172302_dp, & + & 2.82773085_dp, 1.04059593_dp, 0.60550051_dp, 1.22262145_dp, 1.28736399_dp, & + & 1.44431317_dp, 1.29032833_dp, 1.41009404_dp, 1.25501213_dp, 1.15181468_dp, & + & 1.42010424_dp, 1.43955530_dp, 1.28565237_dp, 1.35017463_dp, 1.33011749_dp, & + & 1.30745135_dp, 1.26526071_dp, 1.34071499_dp] + + PUBLIC :: get_eeq_data + +CONTAINS + +! ************************************************************************************************** +!> \brief ... +!> \param za ... +!> \param model ... +!> \param chi ... +!> \param eta ... +!> \param kcn ... +!> \param rad ... +! ************************************************************************************************** + SUBROUTINE get_eeq_data(za, model, chi, eta, kcn, rad) + + INTEGER, INTENT(IN) :: za, model + REAL(kind=dp), INTENT(OUT), OPTIONAL :: chi, eta, kcn, rad + + IF (model == 1) THEN + CPASSERT(za <= maxElem) + IF (PRESENT(chi)) chi = eeqChi(za) + IF (PRESENT(eta)) eta = eeqGam(za) + IF (PRESENT(kcn)) kcn = eeqkCN(za) + IF (PRESENT(rad)) rad = eeqAlp(za) + ELSEIF (model == 2) THEN + CPASSERT(za <= max_elem) + IF (PRESENT(chi)) chi = eeq_chi(za) + IF (PRESENT(eta)) eta = eeq_eta(za) + IF (PRESENT(kcn)) kcn = eeq_kcn(za) + IF (PRESENT(rad)) rad = eeq_rad(za) + ELSE + CPABORT("get_eeq_data: unknown model") + END IF + + END SUBROUTINE get_eeq_data + +END MODULE eeq_data diff --git a/src/eeq_input.F b/src/eeq_input.F new file mode 100644 index 0000000000..d2ff5ee704 --- /dev/null +++ b/src/eeq_input.F @@ -0,0 +1,124 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2024 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \brief Input definition and setup for EEQ model +!> \author JGH [2024] +! ************************************************************************************************** +MODULE eeq_input + USE input_keyword_types, ONLY: keyword_create,& + keyword_release,& + keyword_type + USE input_section_types, ONLY: section_add_keyword,& + section_create,& + section_type,& + section_vals_type,& + section_vals_val_get + USE kinds, ONLY: dp +#include "./base/base_uses.f90" + + IMPLICIT NONE + PRIVATE + + TYPE eeq_solver_type + LOGICAL :: direct = .FALSE. + LOGICAL :: sparse = .FALSE. + REAL(KIND=dp) :: eps_diis = 1.0E-09_dp + REAL(KIND=dp) :: alpha = 0.75_dp + INTEGER :: mdiis = 12 + INTEGER :: sdiis = 3 + INTEGER :: max_diis = 500 + END TYPE eeq_solver_type + + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'eeq_input' + + PUBLIC :: eeq_solver_type + PUBLIC :: read_eeq_param + PUBLIC :: create_eeq_control_section + +CONTAINS + +! ************************************************************************************************** +!> \brief ... +!> \param section ... +! ************************************************************************************************** + SUBROUTINE create_eeq_control_section(section) + TYPE(section_type), POINTER :: section + + TYPE(keyword_type), POINTER :: keyword + + CPASSERT(.NOT. ASSOCIATED(section)) + CALL section_create(section, __LOCATION__, name="EEQ", & + description="Parameters needed for EEQ method and solver", & + n_keywords=1, n_subsections=1, repeats=.FALSE.) + + NULLIFY (keyword) + CALL keyword_create(keyword, __LOCATION__, name="DIRECT", & + description="Use a direct method to solve the EEQ equations in PBC (matrix solver)", & + usage="DIRECT", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + + CALL keyword_create(keyword, __LOCATION__, name="SPARSE", & + description="Use a sparse method to solve the EEQ equations. (NYA)", & + usage="SPARSE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + + CALL keyword_create(keyword, __LOCATION__, name="EPS_DIIS", & + description="Accuracy for the iterative solver.", & + usage="EPS_DIIS 1.0E-10", default_r_val=1.0e-10_dp) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + + CALL keyword_create(keyword, __LOCATION__, name="ALPHA", & + description="Step length of initial steepest descent steps.", & + usage="ALPHA 1.0", default_r_val=0.75_dp) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + + CALL keyword_create(keyword, __LOCATION__, name="MAX_DIIS", & + description="Max. number of iterations for EEQ solver.", & + usage="MAX_DIIS 100", default_i_val=500) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + + CALL keyword_create(keyword, __LOCATION__, name="MDIIS", & + description="Max. number of DIIS vectors used.", & + usage="MDIIS 10", default_i_val=12) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + + CALL keyword_create(keyword, __LOCATION__, name="SDIIS", & + description="Number of vectors accumulated before starting DIIS.", & + usage="SDIIS 4", default_i_val=3) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + + END SUBROUTINE create_eeq_control_section + +! ************************************************************************************************** +!> \brief ... +!> \param eeq_section ... +!> \param eeq_sparam ... +! ************************************************************************************************** + SUBROUTINE read_eeq_param(eeq_section, eeq_sparam) + + TYPE(section_vals_type), POINTER :: eeq_section + TYPE(eeq_solver_type), INTENT(INOUT) :: eeq_sparam + + CALL section_vals_val_get(eeq_section, "DIRECT", l_val=eeq_sparam%direct) + CALL section_vals_val_get(eeq_section, "SPARSE", l_val=eeq_sparam%sparse) + CALL section_vals_val_get(eeq_section, "EPS_DIIS", r_val=eeq_sparam%eps_diis) + CALL section_vals_val_get(eeq_section, "ALPHA", r_val=eeq_sparam%alpha) + CALL section_vals_val_get(eeq_section, "MAX_DIIS", i_val=eeq_sparam%max_diis) + CALL section_vals_val_get(eeq_section, "MDIIS", i_val=eeq_sparam%mdiis) + CALL section_vals_val_get(eeq_section, "SDIIS", i_val=eeq_sparam%sdiis) + + END SUBROUTINE read_eeq_param + +END MODULE eeq_input diff --git a/src/eeq_method.F b/src/eeq_method.F new file mode 100644 index 0000000000..47ddeac76d --- /dev/null +++ b/src/eeq_method.F @@ -0,0 +1,1809 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2024 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \brief Calculation of charge equilibration method +!> \author JGH +! ************************************************************************************************** +MODULE eeq_method + USE atomic_kind_types, ONLY: atomic_kind_type,& + get_atomic_kind,& + get_atomic_kind_set + USE atprop_types, ONLY: atprop_type + USE cell_types, ONLY: cell_type,& + get_cell,& + pbc,& + plane_distance + USE cp_blacs_env, ONLY: cp_blacs_env_type + USE cp_control_types, ONLY: dft_control_type + USE cp_fm_basic_linalg, ONLY: cp_fm_invert,& + cp_fm_matvec,& + cp_fm_solve + USE cp_fm_struct, ONLY: cp_fm_struct_create,& + cp_fm_struct_release,& + cp_fm_struct_type + USE cp_fm_types, ONLY: cp_fm_create,& + cp_fm_get_info,& + cp_fm_release,& + cp_fm_set_all,& + cp_fm_type + USE cp_log_handling, ONLY: cp_logger_get_default_unit_nr + USE distribution_1d_types, ONLY: distribution_1d_type + USE distribution_2d_types, ONLY: distribution_2d_type + USE eeq_data, ONLY: get_eeq_data + USE eeq_input, ONLY: eeq_solver_type + USE ewald_environment_types, ONLY: ewald_env_create,& + ewald_env_get,& + ewald_env_release,& + ewald_env_set,& + ewald_environment_type,& + read_ewald_section_tb + USE ewald_pw_types, ONLY: ewald_pw_create,& + ewald_pw_release,& + ewald_pw_type + USE input_section_types, ONLY: section_vals_get_subs_vals,& + section_vals_type + USE kinds, ONLY: dp + USE machine, ONLY: m_walltime + USE mathconstants, ONLY: oorootpi,& + twopi + USE mathlib, ONLY: invmat + USE message_passing, ONLY: mp_para_env_type + USE molecule_types, ONLY: molecule_type + USE particle_types, ONLY: particle_type + USE physcon, ONLY: bohr + USE pw_poisson_types, ONLY: do_ewald_spme + USE qs_dispersion_cnum, ONLY: cnumber_init,& + cnumber_release,& + dcnum_type + USE qs_dispersion_types, ONLY: qs_dispersion_release,& + qs_dispersion_type + USE qs_environment_types, ONLY: get_qs_env,& + qs_environment_type + USE qs_force_types, ONLY: qs_force_type + USE qs_kind_types, ONLY: get_qs_kind,& + qs_kind_type + USE qs_neighbor_list_types, ONLY: get_iterator_info,& + neighbor_list_iterate,& + neighbor_list_iterator_create,& + neighbor_list_iterator_p_type,& + neighbor_list_iterator_release,& + neighbor_list_set_p_type,& + release_neighbor_list_sets + USE qs_neighbor_lists, ONLY: atom2d_build,& + atom2d_cleanup,& + build_neighbor_lists,& + local_atoms_type,& + pair_radius_setup + USE spme, ONLY: spme_forces,& + spme_potential,& + spme_virial + USE virial_methods, ONLY: virial_pair_force + USE virial_types, ONLY: virial_type +#include "./base/base_uses.f90" + + IMPLICIT NONE + + PRIVATE + + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'eeq_method' + + INTEGER, PARAMETER :: maxElem = 86 + ! covalent radii (taken from Pyykko and Atsumi, Chem. Eur. J. 15, 2009, 188-197) + ! values for metals decreased by 10 % + REAL(KIND=dp), PARAMETER :: rcov(1:maxElem) = [& + & 0.32_dp, 0.46_dp, 1.20_dp, 0.94_dp, 0.77_dp, 0.75_dp, 0.71_dp, 0.63_dp, & + & 0.64_dp, 0.67_dp, 1.40_dp, 1.25_dp, 1.13_dp, 1.04_dp, 1.10_dp, 1.02_dp, & + & 0.99_dp, 0.96_dp, 1.76_dp, 1.54_dp, 1.33_dp, 1.22_dp, 1.21_dp, 1.10_dp, & + & 1.07_dp, 1.04_dp, 1.00_dp, 0.99_dp, 1.01_dp, 1.09_dp, 1.12_dp, 1.09_dp, & + & 1.15_dp, 1.10_dp, 1.14_dp, 1.17_dp, 1.89_dp, 1.67_dp, 1.47_dp, 1.39_dp, & + & 1.32_dp, 1.24_dp, 1.15_dp, 1.13_dp, 1.13_dp, 1.08_dp, 1.15_dp, 1.23_dp, & + & 1.28_dp, 1.26_dp, 1.26_dp, 1.23_dp, 1.32_dp, 1.31_dp, 2.09_dp, 1.76_dp, & + & 1.62_dp, 1.47_dp, 1.58_dp, 1.57_dp, 1.56_dp, 1.55_dp, 1.51_dp, 1.52_dp, & + & 1.51_dp, 1.50_dp, 1.49_dp, 1.49_dp, 1.48_dp, 1.53_dp, 1.46_dp, 1.37_dp, & + & 1.31_dp, 1.23_dp, 1.18_dp, 1.16_dp, 1.11_dp, 1.12_dp, 1.13_dp, 1.32_dp, & + & 1.30_dp, 1.30_dp, 1.36_dp, 1.31_dp, 1.38_dp, 1.42_dp] + + PUBLIC :: eeq_solver, eeq_print, eeq_charges, eeq_forces, & + eeq_efield_energy, eeq_efield_pot, eeq_efield_force_loc, eeq_efield_force_periodic + +CONTAINS + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param iounit ... +!> \param print_level ... +! ************************************************************************************************** + SUBROUTINE eeq_print(qs_env, iounit, print_level) + + TYPE(qs_environment_type), POINTER :: qs_env + INTEGER, INTENT(IN) :: iounit, print_level + + CHARACTER(LEN=2) :: element_symbol + INTEGER :: enshift_type, iatom, ikind, natom + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: charges + TYPE(cell_type), POINTER :: cell + TYPE(eeq_solver_type) :: eeq_sparam + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + + MARK_USED(print_level) + + CALL get_qs_env(qs_env, natom=natom, particle_set=particle_set) + ALLOCATE (charges(natom)) + CALL get_qs_env(qs_env, cell=cell) + ! enforce en shift method 1 (original/molecular) + ! method 2 from paper on PBC seems not to work + enshift_type = 1 + !IF (ALL(cell%perd == 0)) enshift_type = 1 + CALL eeq_charges(qs_env, charges, eeq_sparam, 2, enshift_type) + + IF (iounit > 0) THEN + + IF (enshift_type == 1) THEN + WRITE (UNIT=iounit, FMT="(/,T2,A)") "EEQ Charges (Parametrization 2019 (Molecules))" + ELSE IF (enshift_type == 2) THEN + WRITE (UNIT=iounit, FMT="(/,T2,A)") "EEQ Charges (Parametrization 2019 (Crystals))" + ELSE + CPABORT("Unknown enshift_type") + END IF + WRITE (UNIT=iounit, FMT="(/,T2,A)") & + "# Atom Element Kind Atomic Charge" + + DO iatom = 1, natom + CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, & + element_symbol=element_symbol, & + kind_number=ikind) + WRITE (UNIT=iounit, FMT="(T4,I8,T18,A2,I10,T43,F12.4)") & + iatom, element_symbol, ikind, charges(iatom) + END DO + + END IF + + DEALLOCATE (charges) + + END SUBROUTINE eeq_print + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param charges ... +!> \param eeq_sparam ... +!> \param eeq_model ... +!> \param enshift_type ... +! ************************************************************************************************** + SUBROUTINE eeq_charges(qs_env, charges, eeq_sparam, eeq_model, enshift_type) + + TYPE(qs_environment_type), POINTER :: qs_env + REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: charges + TYPE(eeq_solver_type), INTENT(IN) :: eeq_sparam + INTEGER, INTENT(IN) :: eeq_model, enshift_type + + CHARACTER(len=*), PARAMETER :: routineN = 'eeq_charges' + + INTEGER :: handle, iatom, ikind, iunit, jkind, & + natom, nkind, za, zb + INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of + INTEGER, DIMENSION(3) :: periodic + LOGICAL :: do_ewald + REAL(KIND=dp) :: ala, alb, eeq_energy, esg, kappa, & + lambda, scn, sgamma, totalcharge, xi + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: chia, cnumbers, efr, gam + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: gab + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(cell_type), POINTER :: cell, cell_ref + TYPE(cp_blacs_env_type), POINTER :: blacs_env + TYPE(dcnum_type), ALLOCATABLE, DIMENSION(:) :: dcnum + TYPE(dft_control_type), POINTER :: dft_control + TYPE(ewald_environment_type), POINTER :: ewald_env + TYPE(ewald_pw_type), POINTER :: ewald_pw + TYPE(mp_para_env_type), POINTER :: para_env + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + TYPE(section_vals_type), POINTER :: ewald_section, poisson_section, & + print_section + + CALL timeset(routineN, handle) + + iunit = cp_logger_get_default_unit_nr() + + CALL get_qs_env(qs_env, & + qs_kind_set=qs_kind_set, & + atomic_kind_set=atomic_kind_set, & + particle_set=particle_set, & + para_env=para_env, & + blacs_env=blacs_env, & + cell=cell, & + dft_control=dft_control) + CALL get_qs_env(qs_env, nkind=nkind, natom=natom) + + totalcharge = dft_control%charge + + CALL get_cnumbers(qs_env, cnumbers, dcnum, .FALSE.) + + ! gamma[a,b] + ALLOCATE (gab(nkind, nkind), gam(nkind)) + gab = 0.0_dp + gam = 0.0_dp + DO ikind = 1, nkind + CALL get_qs_kind(qs_kind_set(ikind), zatom=za) + CALL get_eeq_data(za, eeq_model, eta=gam(ikind), rad=ala) + DO jkind = 1, nkind + CALL get_qs_kind(qs_kind_set(jkind), zatom=zb) + CALL get_eeq_data(zb, eeq_model, rad=alb) + ! + gab(ikind, jkind) = SQRT(1._dp/(ala*ala + alb*alb)) + ! + END DO + END DO + + ! Chi[a,a] + sgamma = 8.0_dp ! see D4 for periodic systems paper + esg = 1.0_dp + EXP(sgamma) + ALLOCATE (chia(natom)) + CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of) + DO iatom = 1, natom + ikind = kind_of(iatom) + CALL get_qs_kind(qs_kind_set(ikind), zatom=za) + CALL get_eeq_data(za, eeq_model, chi=xi, kcn=kappa) + ! + IF (enshift_type == 1) THEN + scn = cnumbers(iatom)/SQRT(cnumbers(iatom) + 1.0e-14_dp) + ELSE IF (enshift_type == 2) THEN + scn = LOG(esg/(esg - cnumbers(iatom))) + ELSE + CPABORT("Unknown enshift_type") + END IF + chia(iatom) = xi - kappa*scn + ! + END DO + + ! efield + IF (dft_control%apply_period_efield .OR. dft_control%apply_efield .OR. & + dft_control%apply_efield_field) THEN + ALLOCATE (efr(natom)) + efr(1:natom) = 0.0_dp + CALL eeq_efield_pot(qs_env, efr) + chia(1:natom) = chia(1:natom) + efr(1:natom) + DEALLOCATE (efr) + END IF + + CALL cnumber_release(cnumbers, dcnum, .FALSE.) + + CALL get_cell(cell, periodic=periodic) + do_ewald = .NOT. ALL(periodic == 0) + IF (do_ewald) THEN + ALLOCATE (ewald_env) + CALL ewald_env_create(ewald_env, para_env) + poisson_section => section_vals_get_subs_vals(qs_env%input, "DFT%POISSON") + CALL ewald_env_set(ewald_env, poisson_section=poisson_section) + ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD") + print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION") + CALL get_qs_env(qs_env, cell_ref=cell_ref) + CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, & + silent=.TRUE., pset="EEQ") + ALLOCATE (ewald_pw) + CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section) + ! + CALL eeq_solver(charges, lambda, eeq_energy, & + particle_set, kind_of, cell, chia, gam, gab, & + para_env, blacs_env, dft_control, eeq_sparam, & + totalcharge=totalcharge, ewald=do_ewald, & + ewald_env=ewald_env, ewald_pw=ewald_pw, iounit=iunit) + ! + CALL ewald_env_release(ewald_env) + CALL ewald_pw_release(ewald_pw) + DEALLOCATE (ewald_env, ewald_pw) + ELSE + CALL eeq_solver(charges, lambda, eeq_energy, & + particle_set, kind_of, cell, chia, gam, gab, & + para_env, blacs_env, dft_control, eeq_sparam, & + totalcharge=totalcharge, iounit=iunit) + END IF + + DEALLOCATE (gab, gam, chia) + + CALL timestop(handle) + + END SUBROUTINE eeq_charges + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param charges ... +!> \param dcharges ... +!> \param gradient ... +!> \param stress ... +!> \param eeq_sparam ... +!> \param eeq_model ... +!> \param enshift_type ... +!> \param response_only ... +! ************************************************************************************************** + SUBROUTINE eeq_forces(qs_env, charges, dcharges, gradient, stress, & + eeq_sparam, eeq_model, enshift_type, response_only) + + TYPE(qs_environment_type), POINTER :: qs_env + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: charges, dcharges + REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: gradient + REAL(KIND=dp), DIMENSION(3, 3), INTENT(INOUT) :: stress + TYPE(eeq_solver_type), INTENT(IN) :: eeq_sparam + INTEGER, INTENT(IN) :: eeq_model, enshift_type + LOGICAL, INTENT(IN) :: response_only + + CHARACTER(len=*), PARAMETER :: routineN = 'eeq_forces' + + INTEGER :: handle, i, ia, iatom, ikind, iunit, & + jatom, jkind, katom, natom, nkind, za, & + zb + INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of + INTEGER, DIMENSION(3) :: periodic + LOGICAL :: do_ewald, use_virial + LOGICAL, ALLOCATABLE, DIMENSION(:) :: default_present + REAL(KIND=dp) :: ala, alb, alpha, cn, ctot, dr, dr2, drk, & + elag, esg, gam2, gama, grc, kappa, & + qlam, qq, qq1, qq2, rcut, scn, sgamma, & + subcells, totalcharge, xi + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: c_radius, cnumbers, gam, qlag + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: epforce, gab, pair_radius + REAL(KIND=dp), DIMENSION(3) :: fdik, ri, rij, rik, rj + REAL(KIND=dp), DIMENSION(3, 3) :: pvir + REAL(KIND=dp), DIMENSION(:), POINTER :: chrgx, dchia + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(atprop_type), POINTER :: atprop + TYPE(cell_type), POINTER :: cell, cell_ref + TYPE(cp_blacs_env_type), POINTER :: blacs_env + TYPE(dcnum_type), ALLOCATABLE, DIMENSION(:) :: dcnum + TYPE(dft_control_type), POINTER :: dft_control + TYPE(distribution_1d_type), POINTER :: distribution_1d, local_particles + TYPE(distribution_2d_type), POINTER :: distribution_2d + TYPE(ewald_environment_type), POINTER :: ewald_env + TYPE(ewald_pw_type), POINTER :: ewald_pw + TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d + TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set + TYPE(mp_para_env_type), POINTER :: para_env + TYPE(neighbor_list_iterator_p_type), & + DIMENSION(:), POINTER :: nl_iterator + TYPE(neighbor_list_set_p_type), DIMENSION(:), & + POINTER :: sab_ew => NULL() + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + TYPE(qs_force_type), DIMENSION(:), POINTER :: force + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + TYPE(section_vals_type), POINTER :: ewald_section, poisson_section, & + print_section + TYPE(virial_type), POINTER :: virial + + CALL timeset(routineN, handle) + + iunit = cp_logger_get_default_unit_nr() + + CALL get_qs_env(qs_env, & + qs_kind_set=qs_kind_set, & + atomic_kind_set=atomic_kind_set, & + particle_set=particle_set, & + para_env=para_env, & + blacs_env=blacs_env, & + cell=cell, & + force=force, & + virial=virial, & + atprop=atprop, & + dft_control=dft_control) + CALL get_qs_env(qs_env, nkind=nkind, natom=natom) + use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer) + + CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of) + + totalcharge = dft_control%charge + + CALL get_cnumbers(qs_env, cnumbers, dcnum, .TRUE.) + + ! gamma[a,b] + ALLOCATE (gab(nkind, nkind), gam(nkind)) + gab = 0.0_dp + gam = 0.0_dp + DO ikind = 1, nkind + CALL get_qs_kind(qs_kind_set(ikind), zatom=za) + CALL get_eeq_data(za, eeq_model, eta=gam(ikind), rad=ala) + DO jkind = 1, nkind + CALL get_qs_kind(qs_kind_set(jkind), zatom=zb) + CALL get_eeq_data(zb, eeq_model, rad=alb) + ! + gab(ikind, jkind) = SQRT(1._dp/(ala*ala + alb*alb)) + ! + END DO + END DO + + ALLOCATE (qlag(natom)) + + CALL get_cell(cell, periodic=periodic) + do_ewald = .NOT. ALL(periodic == 0) + IF (do_ewald) THEN + ALLOCATE (ewald_env) + CALL ewald_env_create(ewald_env, para_env) + poisson_section => section_vals_get_subs_vals(qs_env%input, "DFT%POISSON") + CALL ewald_env_set(ewald_env, poisson_section=poisson_section) + ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD") + print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION") + CALL get_qs_env(qs_env, cell_ref=cell_ref) + CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, & + silent=.TRUE., pset="EEQ") + ALLOCATE (ewald_pw) + CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section) + ! + CALL eeq_solver(qlag, qlam, elag, & + particle_set, kind_of, cell, -dcharges, gam, gab, & + para_env, blacs_env, dft_control, eeq_sparam, & + ewald=do_ewald, ewald_env=ewald_env, ewald_pw=ewald_pw, iounit=iunit) + ELSE + CALL eeq_solver(qlag, qlam, elag, & + particle_set, kind_of, cell, -dcharges, gam, gab, & + para_env, blacs_env, dft_control, eeq_sparam, iounit=iunit) + END IF + + sgamma = 8.0_dp ! see D4 for periodic systems paper + esg = 1.0_dp + EXP(sgamma) + ALLOCATE (chrgx(natom), dchia(natom)) + DO iatom = 1, natom + ikind = kind_of(iatom) + CALL get_qs_kind(qs_kind_set(ikind), zatom=za) + CALL get_eeq_data(za, eeq_model, chi=xi, kcn=kappa) + ! + IF (response_only) THEN + ctot = -0.5_dp*qlag(iatom) + ELSE + ctot = 0.5_dp*(charges(iatom) - qlag(iatom)) + END IF + IF (enshift_type == 1) THEN + scn = SQRT(cnumbers(iatom)) + 1.0e-14_dp + dchia(iatom) = -ctot*kappa/scn + ELSE IF (enshift_type == 2) THEN + cn = cnumbers(iatom) + scn = 1.0_dp/(esg - cn) + dchia(iatom) = -ctot*kappa*scn + ELSE + CPABORT("Unknown enshift_type") + END IF + END DO + + ! Efield + IF (dft_control%apply_period_efield) THEN + CALL eeq_efield_force_periodic(qs_env, charges, qlag) + ELSE IF (dft_control%apply_efield) THEN + CALL eeq_efield_force_loc(qs_env, charges, qlag) + ELSE IF (dft_control%apply_efield_field) THEN + CPABORT("apply field") + END IF + + ! Forces from q*X + CALL get_qs_env(qs_env=qs_env, local_particles=local_particles) + DO ikind = 1, nkind + DO ia = 1, local_particles%n_el(ikind) + iatom = local_particles%list(ikind)%array(ia) + DO i = 1, dcnum(iatom)%neighbors + katom = dcnum(iatom)%nlist(i) + rik = dcnum(iatom)%rik(:, i) + drk = SQRT(SUM(rik(:)**2)) + IF (drk > 1.e-3_dp) THEN + fdik(:) = dchia(iatom)*dcnum(iatom)%dvals(i)*rik(:)/drk + gradient(:, iatom) = gradient(:, iatom) - fdik(:) + gradient(:, katom) = gradient(:, katom) + fdik(:) + IF (use_virial) THEN + CALL virial_pair_force(stress, 1._dp, fdik, rik) + END IF + END IF + END DO + END DO + END DO + + ! Forces from (0.5*q+l)*dA/dR*q + IF (do_ewald) THEN + + ! Build the neighbor lists for the CN + CALL get_qs_env(qs_env, & + distribution_2d=distribution_2d, & + local_particles=distribution_1d, & + molecule_set=molecule_set) + subcells = 2.0_dp + CALL ewald_env_get(ewald_env, alpha=alpha, rcut=rcut) + rcut = 2.0_dp*rcut + NULLIFY (sab_ew) + ALLOCATE (c_radius(nkind), default_present(nkind), pair_radius(nkind, nkind)) + c_radius(:) = rcut + default_present = .TRUE. + ALLOCATE (atom2d(nkind)) + CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, & + molecule_set, .FALSE., particle_set=particle_set) + CALL pair_radius_setup(default_present, default_present, c_radius, c_radius, pair_radius) + CALL build_neighbor_lists(sab_ew, particle_set, atom2d, cell, pair_radius, & + subcells=subcells, operator_type="PP", nlname="sab_ew") + DEALLOCATE (c_radius, pair_radius, default_present) + CALL atom2d_cleanup(atom2d) + ! + CALL neighbor_list_iterator_create(nl_iterator, sab_ew) + DO WHILE (neighbor_list_iterate(nl_iterator) == 0) + CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, & + iatom=iatom, jatom=jatom, r=rij) + ! + dr2 = SUM(rij**2) + dr = SQRT(dr2) + IF (dr > rcut .OR. dr < 1.E-6_dp) CYCLE + IF (response_only) THEN + qq = -qlag(iatom)*charges(jatom) + ELSE + qq = (0.5_dp*charges(iatom) - qlag(iatom))*charges(jatom) + END IF + gama = gab(ikind, jkind) + gam2 = gama*gama + grc = 2._dp*gama*EXP(-gam2*dr2)*oorootpi/dr - erf(gama*dr)/dr2 & + - 2._dp*alpha*EXP(-alpha**2*dr2)*oorootpi/dr + erf(alpha*dr)/dr2 + IF (response_only) THEN + qq1 = -qlag(iatom)*charges(jatom) + qq2 = -qlag(jatom)*charges(iatom) + ELSE + qq1 = (0.5_dp*charges(iatom) - qlag(iatom))*charges(jatom) + qq2 = (0.5_dp*charges(jatom) - qlag(jatom))*charges(iatom) + END IF + fdik(:) = -qq1*grc*rij(:)/dr + gradient(:, iatom) = gradient(:, iatom) + fdik(:) + gradient(:, jatom) = gradient(:, jatom) - fdik(:) + IF (use_virial) THEN + CALL virial_pair_force(stress, -1._dp, fdik, rij) + END IF + fdik(:) = qq2*grc*rij(:)/dr + gradient(:, iatom) = gradient(:, iatom) - fdik(:) + gradient(:, jatom) = gradient(:, jatom) + fdik(:) + IF (use_virial) THEN + CALL virial_pair_force(stress, 1._dp, fdik, rij) + END IF + END DO + CALL neighbor_list_iterator_release(nl_iterator) + ! + CALL release_neighbor_list_sets(sab_ew) + ELSE + DO ikind = 1, nkind + DO ia = 1, local_particles%n_el(ikind) + iatom = local_particles%list(ikind)%array(ia) + ri(1:3) = particle_set(iatom)%r(1:3) + DO jatom = 1, natom + IF (iatom == jatom) CYCLE + jkind = kind_of(jatom) + IF (response_only) THEN + qq = -qlag(iatom)*charges(jatom) + ELSE + qq = (0.5_dp*charges(iatom) - qlag(iatom))*charges(jatom) + END IF + rj(1:3) = particle_set(jatom)%r(1:3) + rij(1:3) = ri(1:3) - rj(1:3) + rij = pbc(rij, cell) + dr2 = SUM(rij**2) + dr = SQRT(dr2) + gama = gab(ikind, jkind) + gam2 = gama*gama + grc = 2._dp*gama*EXP(-gam2*dr2)*oorootpi/dr - erf(gama*dr)/dr2 + fdik(:) = qq*grc*rij(:)/dr + gradient(:, iatom) = gradient(:, iatom) + fdik(:) + gradient(:, jatom) = gradient(:, jatom) - fdik(:) + END DO + END DO + END DO + END IF + + ! Forces from Ewald potential: (q+l)*A*q + IF (do_ewald) THEN + ALLOCATE (epforce(3, natom)) + epforce = 0.0_dp + IF (response_only) THEN + dchia(1:natom) = qlag(1:natom) + ELSE + dchia(1:natom) = -charges(1:natom) + qlag(1:natom) + END IF + chrgx(1:natom) = charges(1:natom) + CALL spme_forces(ewald_env, ewald_pw, cell, particle_set, chrgx, & + particle_set, dchia, epforce) + dchia(1:natom) = charges(1:natom) + chrgx(1:natom) = qlag(1:natom) + CALL spme_forces(ewald_env, ewald_pw, cell, particle_set, chrgx, & + particle_set, dchia, epforce) + gradient(1:3, 1:natom) = gradient(1:3, 1:natom) + epforce(1:3, 1:natom) + DEALLOCATE (epforce) + + ! virial + IF (use_virial) THEN + chrgx(1:natom) = charges(1:natom) - qlag(1:natom) + CALL spme_virial(ewald_env, ewald_pw, particle_set, cell, chrgx, pvir) + stress = stress - pvir + chrgx(1:natom) = qlag(1:natom) + CALL spme_virial(ewald_env, ewald_pw, particle_set, cell, chrgx, pvir) + stress = stress + pvir + IF (response_only) THEN + chrgx(1:natom) = charges(1:natom) + CALL spme_virial(ewald_env, ewald_pw, particle_set, cell, chrgx, pvir) + stress = stress + pvir + END IF + END IF + ! + CALL ewald_env_release(ewald_env) + CALL ewald_pw_release(ewald_pw) + DEALLOCATE (ewald_env, ewald_pw) + END IF + + CALL cnumber_release(cnumbers, dcnum, .TRUE.) + + DEALLOCATE (gab, gam, qlag, chrgx, dchia) + + CALL timestop(handle) + + END SUBROUTINE eeq_forces + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param cnumbers ... +!> \param dcnum ... +!> \param calculate_forces ... +! ************************************************************************************************** + SUBROUTINE get_cnumbers(qs_env, cnumbers, dcnum, calculate_forces) + + TYPE(qs_environment_type), POINTER :: qs_env + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: cnumbers + TYPE(dcnum_type), ALLOCATABLE, DIMENSION(:) :: dcnum + LOGICAL, INTENT(IN) :: calculate_forces + + INTEGER :: ikind, natom, nkind, za + LOGICAL, ALLOCATABLE, DIMENSION(:) :: default_present + REAL(KIND=dp) :: subcells + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: c_radius + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(cell_type), POINTER :: cell + TYPE(distribution_1d_type), POINTER :: distribution_1d + TYPE(distribution_2d_type), POINTER :: distribution_2d + TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d + TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set + TYPE(neighbor_list_set_p_type), DIMENSION(:), & + POINTER :: sab_cn + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + TYPE(qs_dispersion_type), POINTER :: disp + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + + CALL get_qs_env(qs_env, & + qs_kind_set=qs_kind_set, & + atomic_kind_set=atomic_kind_set, & + particle_set=particle_set, & + cell=cell, & + distribution_2d=distribution_2d, & + local_particles=distribution_1d, & + molecule_set=molecule_set) + CALL get_qs_env(qs_env, nkind=nkind, natom=natom) + + ! Check for dispersion_env and sab_cn needed for cnumbers + ALLOCATE (disp) + disp%k1 = 16.0_dp + disp%k2 = 4._dp/3._dp + disp%eps_cn = 1.E-6_dp + disp%max_elem = maxElem + ALLOCATE (disp%rcov(maxElem)) + disp%rcov(1:maxElem) = bohr*disp%k2*rcov(1:maxElem) + subcells = 2.0_dp + ! Build the neighbor lists for the CN + NULLIFY (sab_cn) + ALLOCATE (c_radius(nkind), default_present(nkind), pair_radius(nkind, nkind)) + c_radius(:) = 0.0_dp + default_present = .TRUE. + DO ikind = 1, nkind + CALL get_atomic_kind(atomic_kind_set(ikind), z=za) + c_radius(ikind) = 4._dp*rcov(za)*bohr + END DO + ALLOCATE (atom2d(nkind)) + CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, & + molecule_set, .FALSE., particle_set=particle_set) + CALL pair_radius_setup(default_present, default_present, c_radius, c_radius, pair_radius) + CALL build_neighbor_lists(sab_cn, particle_set, atom2d, cell, pair_radius, & + subcells=subcells, operator_type="PP", nlname="sab_cn") + disp%sab_cn => sab_cn + DEALLOCATE (c_radius, pair_radius, default_present) + CALL atom2d_cleanup(atom2d) + + ! Calculate coordination numbers + CALL cnumber_init(qs_env, cnumbers, dcnum, 2, calculate_forces, disp_env=disp) + + CALL qs_dispersion_release(disp) + + END SUBROUTINE get_cnumbers + +! ************************************************************************************************** +!> \brief ... +!> \param charges ... +!> \param lambda ... +!> \param eeq_energy ... +!> \param particle_set ... +!> \param kind_of ... +!> \param cell ... +!> \param chia ... +!> \param gam ... +!> \param gab ... +!> \param para_env ... +!> \param blacs_env ... +!> \param dft_control ... +!> \param eeq_sparam ... +!> \param totalcharge ... +!> \param ewald ... +!> \param ewald_env ... +!> \param ewald_pw ... +!> \param iounit ... +! ************************************************************************************************** + SUBROUTINE eeq_solver(charges, lambda, eeq_energy, particle_set, kind_of, cell, & + chia, gam, gab, para_env, blacs_env, dft_control, eeq_sparam, & + totalcharge, ewald, ewald_env, ewald_pw, iounit) + + REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: charges + REAL(KIND=dp), INTENT(INOUT) :: lambda, eeq_energy + TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set + INTEGER, DIMENSION(:), INTENT(IN) :: kind_of + TYPE(cell_type), POINTER :: cell + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: chia, gam + REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: gab + TYPE(mp_para_env_type), POINTER :: para_env + TYPE(cp_blacs_env_type), POINTER :: blacs_env + TYPE(dft_control_type), POINTER :: dft_control + TYPE(eeq_solver_type), INTENT(IN) :: eeq_sparam + REAL(KIND=dp), INTENT(IN), OPTIONAL :: totalcharge + LOGICAL, INTENT(IN), OPTIONAL :: ewald + TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env + TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw + INTEGER, INTENT(IN), OPTIONAL :: iounit + + CHARACTER(len=*), PARAMETER :: routineN = 'eeq_solver' + + INTEGER :: handle, ierror, iunit, natom, nkind, ns + LOGICAL :: do_direct, do_ewald, do_sparse + REAL(KIND=dp) :: alpha, deth, ftime, qtot + TYPE(cp_fm_struct_type), POINTER :: mat_struct + TYPE(cp_fm_type) :: eeq_mat + + CALL timeset(routineN, handle) + + do_ewald = .FALSE. + IF (PRESENT(ewald)) do_ewald = ewald + ! + qtot = 0.0_dp + IF (PRESENT(totalcharge)) qtot = totalcharge + ! + iunit = -1 + IF (PRESENT(iounit)) iunit = iounit + + ! EEQ solver parameters + do_direct = eeq_sparam%direct + do_sparse = eeq_sparam%sparse + + ! sparse option NYA + IF (do_sparse) THEN + CALL cp_abort(__LOCATION__, "EEQ: Sparse option not yet available") + END IF + ! + natom = SIZE(particle_set) + nkind = SIZE(gam) + ns = natom + 1 + CALL cp_fm_struct_create(mat_struct, context=blacs_env, para_env=para_env, & + nrow_global=ns, ncol_global=ns) + CALL cp_fm_create(eeq_mat, mat_struct) + CALL cp_fm_set_all(eeq_mat, 0.0_dp, 0.0_dp) + ! + IF (do_ewald) THEN + CPASSERT(PRESENT(ewald_env)) + CPASSERT(PRESENT(ewald_pw)) + IF (do_direct) THEN + IF (dft_control%apply_period_efield .AND. dft_control%period_efield%displacement_field) THEN + CPABORT("NYA") + ELSE + CALL fpbc_solver(charges, lambda, eeq_energy, eeq_mat, particle_set, & + kind_of, cell, chia, gam, gab, qtot, & + ewald_env, ewald_pw, iounit) + END IF + ELSE + IF (dft_control%apply_period_efield .AND. dft_control%period_efield%displacement_field) THEN + CPABORT("NYA") + ELSE + ierror = 0 + CALL pbc_solver(charges, lambda, eeq_energy, eeq_mat, particle_set, & + kind_of, cell, chia, gam, gab, qtot, & + ewald_env, ewald_pw, eeq_sparam, ierror, iounit) + IF (ierror /= 0) THEN + ! backup to non-iterative method + CALL fpbc_solver(charges, lambda, eeq_energy, eeq_mat, particle_set, & + kind_of, cell, chia, gam, gab, qtot, & + ewald_env, ewald_pw, iounit) + END IF + END IF + END IF + IF (qtot /= 0._dp) THEN + CALL get_cell(cell=cell, deth=deth) + CALL ewald_env_get(ewald_env, alpha=alpha) + eeq_energy = eeq_energy - 0.5_dp*qtot**2/alpha**2/deth + END IF + ELSE + CALL mi_solver(charges, lambda, eeq_energy, eeq_mat, particle_set, kind_of, & + cell, chia, gam, gab, qtot, ftime) + IF (iounit > 0) THEN + WRITE (iunit, '(A,T67,F14.3)') " EEQ| Molecular solver time[s]", ftime + END IF + END IF + CALL cp_fm_struct_release(mat_struct) + CALL cp_fm_release(eeq_mat) + + CALL timestop(handle) + + END SUBROUTINE eeq_solver + +! ************************************************************************************************** +!> \brief ... +!> \param charges ... +!> \param lambda ... +!> \param eeq_energy ... +!> \param eeq_mat ... +!> \param particle_set ... +!> \param kind_of ... +!> \param cell ... +!> \param chia ... +!> \param gam ... +!> \param gab ... +!> \param qtot ... +!> \param ftime ... +! ************************************************************************************************** + SUBROUTINE mi_solver(charges, lambda, eeq_energy, eeq_mat, particle_set, kind_of, cell, & + chia, gam, gab, qtot, ftime) + + REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: charges + REAL(KIND=dp), INTENT(INOUT) :: lambda, eeq_energy + TYPE(cp_fm_type) :: eeq_mat + TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set + INTEGER, DIMENSION(:), INTENT(IN) :: kind_of + TYPE(cell_type), POINTER :: cell + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: chia, gam + REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: gab + REAL(KIND=dp), INTENT(IN) :: qtot + REAL(KIND=dp), INTENT(OUT) :: ftime + + CHARACTER(len=*), PARAMETER :: routineN = 'mi_solver' + + INTEGER :: handle, ia, iac, iar, ic, ikind, ir, & + jkind, natom, ncloc, ncvloc, nkind, & + nrloc, nrvloc, ns + INTEGER, DIMENSION(:), POINTER :: cind, cvind, rind, rvind + REAL(KIND=dp) :: dr, grc, te, ti, xr + REAL(KIND=dp), DIMENSION(3) :: ri, rij, rj + TYPE(cp_fm_struct_type), POINTER :: mat_struct, vec_struct + TYPE(cp_fm_type) :: rhs_vec + TYPE(mp_para_env_type), POINTER :: para_env + + CALL timeset(routineN, handle) + ti = m_walltime() + + natom = SIZE(particle_set) + nkind = SIZE(gam) + ! + ns = natom + 1 + CALL cp_fm_get_info(eeq_mat, matrix_struct=mat_struct, para_env=para_env) + CALL cp_fm_get_info(eeq_mat, nrow_local=nrloc, ncol_local=ncloc, & + row_indices=rind, col_indices=cind) + CALL cp_fm_struct_create(vec_struct, template_fmstruct=mat_struct, & + nrow_global=ns, ncol_global=1) + CALL cp_fm_create(rhs_vec, vec_struct) + CALL cp_fm_get_info(rhs_vec, nrow_local=nrvloc, ncol_local=ncvloc, & + row_indices=rvind, col_indices=cvind) + ! + ! set up matrix + CALL cp_fm_set_all(eeq_mat, 1.0_dp, 0.0_dp) + CALL cp_fm_set_all(rhs_vec, 0.0_dp) + DO ir = 1, nrloc + iar = rind(ir) + IF (iar > natom) CYCLE + ikind = kind_of(iar) + ri(1:3) = particle_set(iar)%r(1:3) + DO ic = 1, ncloc + iac = cind(ic) + IF (iac > natom) CYCLE + jkind = kind_of(iac) + rj(1:3) = particle_set(iac)%r(1:3) + IF (iar == iac) THEN + grc = gam(ikind) + 2.0_dp*gab(ikind, ikind)*oorootpi + ELSE + rij(1:3) = ri(1:3) - rj(1:3) + rij = pbc(rij, cell) + dr = SQRT(SUM(rij**2)) + grc = erf(gab(ikind, jkind)*dr)/dr + END IF + eeq_mat%local_data(ir, ic) = grc + END DO + END DO + ! set up rhs vector + DO ir = 1, nrvloc + iar = rvind(ir) + DO ic = 1, ncvloc + iac = cvind(ic) + ia = MAX(iar, iac) + IF (ia > natom) THEN + xr = qtot + ELSE + xr = -chia(ia) + END IF + rhs_vec%local_data(ir, ic) = xr + END DO + END DO + ! + CALL cp_fm_solve(eeq_mat, rhs_vec) + ! + charges = 0.0_dp + lambda = 0.0_dp + DO ir = 1, nrvloc + iar = rvind(ir) + DO ic = 1, ncvloc + iac = cvind(ic) + ia = MAX(iar, iac) + IF (ia <= natom) THEN + xr = rhs_vec%local_data(ir, ic) + charges(ia) = xr + ELSE + lambda = rhs_vec%local_data(ir, ic) + END IF + END DO + END DO + CALL para_env%sum(lambda) + CALL para_env%sum(charges) + ! + ! energy: 0.5*(q^T.X - lambda*totalcharge) + eeq_energy = 0.5*SUM(charges(1:natom)*chia(1:natom)) - 0.5_dp*lambda*qtot + + CALL cp_fm_struct_release(vec_struct) + CALL cp_fm_release(rhs_vec) + + te = m_walltime() + ftime = te - ti + CALL timestop(handle) + + END SUBROUTINE mi_solver + +! ************************************************************************************************** +!> \brief ... +!> \param charges ... +!> \param lambda ... +!> \param eeq_energy ... +!> \param eeq_mat ... +!> \param particle_set ... +!> \param kind_of ... +!> \param cell ... +!> \param chia ... +!> \param gam ... +!> \param gab ... +!> \param qtot ... +!> \param ewald_env ... +!> \param ewald_pw ... +!> \param eeq_sparam ... +!> \param ierror ... +!> \param iounit ... +! ************************************************************************************************** + SUBROUTINE pbc_solver(charges, lambda, eeq_energy, eeq_mat, particle_set, & + kind_of, cell, chia, gam, gab, qtot, & + ewald_env, ewald_pw, eeq_sparam, ierror, iounit) + + REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: charges + REAL(KIND=dp), INTENT(INOUT) :: lambda, eeq_energy + TYPE(cp_fm_type) :: eeq_mat + TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set + INTEGER, DIMENSION(:), INTENT(IN) :: kind_of + TYPE(cell_type), POINTER :: cell + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: chia, gam + REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: gab + REAL(KIND=dp), INTENT(IN) :: qtot + TYPE(ewald_environment_type), POINTER :: ewald_env + TYPE(ewald_pw_type), POINTER :: ewald_pw + TYPE(eeq_solver_type), INTENT(IN) :: eeq_sparam + INTEGER, INTENT(OUT) :: ierror + INTEGER, OPTIONAL :: iounit + + CHARACTER(len=*), PARAMETER :: routineN = 'pbc_solver' + + INTEGER :: ewald_type, handle, i, iac, iar, ic, ikind, info, ir, iunit, iv, ix, iy, iz, & + jkind, max_diis, mdiis, natom, ncloc, ndiis, nkind, now, nrloc, ns, sdiis + INTEGER, DIMENSION(3) :: cvec, ncell, periodic + INTEGER, DIMENSION(:), POINTER :: cind, rind + REAL(KIND=dp) :: ad, alpha, astep, deth, dr, eeqn, & + eps_diis = 1.E-9_dp, ftime, grc1, & + grc2, rcut, res, resin, rmax, te, ti + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: bvec, dvec + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: dmat, fvec, vmat, xvec + REAL(KIND=dp), DIMENSION(3) :: ri, rij, rijl, rj + REAL(KIND=dp), DIMENSION(3, 3) :: hmat + REAL(KIND=dp), DIMENSION(:), POINTER :: rhs, rv0, xv0 + TYPE(cp_fm_struct_type), POINTER :: mat_struct + TYPE(cp_fm_type) :: mmat, pmat + TYPE(mp_para_env_type), POINTER :: para_env + + CALL timeset(routineN, handle) + ti = m_walltime() + + ierror = 0 + + iunit = -1 + IF (PRESENT(iounit)) iunit = iounit + + natom = SIZE(particle_set) + nkind = SIZE(gam) + ! + CALL get_cell(cell=cell, deth=deth) + CALL ewald_env_get(ewald_env, alpha=alpha, rcut=rcut, ewald_type=ewald_type) + ad = 2.0_dp*alpha*oorootpi + IF (ewald_type /= do_ewald_spme) THEN + CALL cp_abort(__LOCATION__, "Only SPME Ewald method available with EEQ.") + END IF + ! + rmax = 2.0_dp*rcut + ! max cells used + CALL get_cell(cell, h=hmat, periodic=periodic) + ncell(1) = CEILING(rmax/plane_distance(1, 0, 0, cell)) + ncell(2) = CEILING(rmax/plane_distance(0, 1, 0, cell)) + ncell(3) = CEILING(rmax/plane_distance(0, 0, 1, cell)) + IF (periodic(1) == 0) ncell(1) = 0 + IF (periodic(2) == 0) ncell(2) = 0 + IF (periodic(3) == 0) ncell(3) = 0 + ! + CALL mi_solver(charges, lambda, eeqn, eeq_mat, particle_set, kind_of, cell, & + chia, gam, gab, qtot, ftime) + IF (iunit > 0) THEN + WRITE (iunit, '(A,T67,F14.3)') " EEQ| Iterative PBC guess time[s]", ftime + END IF + CALL cp_fm_get_info(eeq_mat, matrix_struct=mat_struct, para_env=para_env) + CALL cp_fm_create(pmat, mat_struct) + CALL cp_fm_create(mmat, mat_struct) + ! + ! response matrix + CALL cp_fm_get_info(eeq_mat, nrow_local=nrloc, ncol_local=ncloc, & + row_indices=rind, col_indices=cind) + CALL cp_fm_set_all(eeq_mat, 0.0_dp, 0.0_dp) + DO ir = 1, nrloc + iar = rind(ir) + ri = 0.0_dp + IF (iar <= natom) THEN + ikind = kind_of(iar) + ri(1:3) = particle_set(iar)%r(1:3) + END IF + DO ic = 1, ncloc + iac = cind(ic) + IF (iac > natom .AND. iar > natom) THEN + eeq_mat%local_data(ir, ic) = 0.0_dp + CYCLE + ELSE IF ((iac > natom) .OR. (iar > natom)) THEN + eeq_mat%local_data(ir, ic) = 1.0_dp + CYCLE + END IF + jkind = kind_of(iac) + rj(1:3) = particle_set(iac)%r(1:3) + rij(1:3) = ri(1:3) - rj(1:3) + rij = pbc(rij, cell) + DO ix = -ncell(1), ncell(1) + DO iy = -ncell(2), ncell(2) + DO iz = -ncell(3), ncell(3) + cvec = [ix, iy, iz] + rijl = rij + MATMUL(hmat, cvec) + dr = SQRT(SUM(rijl**2)) + IF (dr > rmax) CYCLE + IF (iar == iac .AND. dr < 0.00001_dp) THEN + grc1 = gam(ikind) + 2.0_dp*gab(ikind, ikind)*oorootpi - ad + ELSE + grc1 = erf(gab(ikind, jkind)*dr)/dr - erf(alpha*dr)/dr + END IF + eeq_mat%local_data(ir, ic) = eeq_mat%local_data(ir, ic) + grc1 + END DO + END DO + END DO + END DO + END DO + ! + ! preconditioner + CALL cp_fm_get_info(pmat, nrow_local=nrloc, ncol_local=ncloc, & + row_indices=rind, col_indices=cind) + CALL cp_fm_set_all(pmat, 0.0_dp, 0.0_dp) + DO ir = 1, nrloc + iar = rind(ir) + ri = 0.0_dp + IF (iar <= natom) THEN + ikind = kind_of(iar) + ri(1:3) = particle_set(iar)%r(1:3) + END IF + DO ic = 1, ncloc + iac = cind(ic) + IF (iac > natom .AND. iar > natom) THEN + pmat%local_data(ir, ic) = 0.0_dp + CYCLE + ELSE IF ((iac > natom) .OR. (iar > natom)) THEN + pmat%local_data(ir, ic) = 1.0_dp + CYCLE + END IF + jkind = kind_of(iac) + rj(1:3) = particle_set(iac)%r(1:3) + rij(1:3) = ri(1:3) - rj(1:3) + rij = pbc(rij, cell) + IF (iar == iac) THEN + grc2 = gam(ikind) + 2.0_dp*gab(ikind, ikind)*oorootpi + ELSE + grc2 = erf(gab(ikind, jkind)*dr)/dr + END IF + pmat%local_data(ir, ic) = grc2 + END DO + END DO + CALL cp_fm_set_all(mmat, 0.0_dp, 0.0_dp) + ! preconditioner invers + CALL cp_fm_invert(pmat, mmat) + ! + ! rhs + ns = natom + 1 + ALLOCATE (rhs(ns)) + rhs(1:natom) = chia(1:natom) + rhs(ns) = -qtot + ! + ALLOCATE (xv0(ns), rv0(ns)) + ! initial guess + xv0(1:natom) = charges(1:natom) + xv0(ns) = 0.0_dp + ! DIIS optimizer + max_diis = eeq_sparam%max_diis + mdiis = eeq_sparam%mdiis + sdiis = eeq_sparam%sdiis + eps_diis = eeq_sparam%eps_diis + astep = eeq_sparam%alpha + ALLOCATE (xvec(ns, mdiis), fvec(ns, mdiis), bvec(ns)) + xvec = 0.0_dp; fvec = 0.0_dp + ALLOCATE (vmat(mdiis, mdiis), dmat(mdiis + 1, mdiis + 1), dvec(mdiis + 1)) + dmat = 0.0_dp; dvec = 0.0_dp + ndiis = 1 + now = 1 + CALL get_energy_gradient(eeqn, eeq_mat, mmat, ewald_env, ewald_pw, & + cell, particle_set, xv0, rhs, rv0) + resin = SQRT(SUM(rv0*rv0)) + ! + DO iv = 1, max_diis + res = SQRT(SUM(rv0*rv0)) + IF (res > 10._dp*resin) EXIT + IF (res < eps_diis) EXIT + ! + now = MOD(iv - 1, mdiis) + 1 + ndiis = MIN(iv, mdiis) + xvec(1:ns, now) = xv0(1:ns) + fvec(1:ns, now) = rv0(1:ns) + DO i = 1, ndiis + vmat(now, i) = SUM(fvec(:, now)*fvec(:, i)) + vmat(i, now) = vmat(now, i) + END DO + IF (ndiis < sdiis) THEN + xv0(1:ns) = xv0(1:ns) + astep*rv0(1:ns) + ELSE + dvec = 0.0_dp + dvec(ndiis + 1) = 1.0_dp + dmat(1:ndiis, 1:ndiis) = vmat(1:ndiis, 1:ndiis) + dmat(ndiis + 1, 1:ndiis) = 1.0_dp + dmat(1:ndiis, ndiis + 1) = 1.0_dp + dmat(ndiis + 1, ndiis + 1) = 0.0_dp + CALL invmat(dmat(1:ndiis + 1, 1:ndiis + 1), info) + dvec(1:ndiis + 1) = MATMUL(dmat(1:ndiis + 1, 1:ndiis + 1), dvec(1:ndiis + 1)) + xv0(1:ns) = MATMUL(xvec(1:ns, 1:ndiis), dvec(1:ndiis)) + xv0(1:ns) = xv0(1:ns) + MATMUL(fvec(1:ns, 1:ndiis), dvec(1:ndiis)) + END IF + ! + CALL get_energy_gradient(eeqn, eeq_mat, mmat, ewald_env, ewald_pw, & + cell, particle_set, xv0, rhs, rv0) + END DO + charges(1:natom) = xv0(1:natom) + lambda = xv0(ns) + eeq_energy = eeqn + IF (res > eps_diis) ierror = 1 + ! + DEALLOCATE (xvec, fvec, bvec) + DEALLOCATE (vmat, dmat, dvec) + DEALLOCATE (xv0, rv0) + DEALLOCATE (rhs) + CALL cp_fm_release(pmat) + CALL cp_fm_release(mmat) + + te = m_walltime() + IF (iunit > 0) THEN + IF (ierror == 1) THEN + WRITE (iunit, '(A)') " EEQ| PBC solver failed to converge " + ELSE + WRITE (iunit, '(A,T50,I4,T61,E20.5)') " EEQ| PBC solver: iterations/accuracy ", iv, res + END IF + WRITE (iunit, '(A,T67,F14.3)') " EEQ| Iterative PBC solver: time[s]", te - ti + END IF + CALL timestop(handle) + + END SUBROUTINE pbc_solver + +! ************************************************************************************************** +!> \brief ... +!> \param charges ... +!> \param lambda ... +!> \param eeq_energy ... +!> \param eeq_mat ... +!> \param particle_set ... +!> \param kind_of ... +!> \param cell ... +!> \param chia ... +!> \param gam ... +!> \param gab ... +!> \param qtot ... +!> \param ewald_env ... +!> \param ewald_pw ... +!> \param iounit ... +! ************************************************************************************************** + SUBROUTINE fpbc_solver(charges, lambda, eeq_energy, eeq_mat, particle_set, & + kind_of, cell, chia, gam, gab, qtot, ewald_env, ewald_pw, iounit) + + REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: charges + REAL(KIND=dp), INTENT(INOUT) :: lambda, eeq_energy + TYPE(cp_fm_type) :: eeq_mat + TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set + INTEGER, DIMENSION(:), INTENT(IN) :: kind_of + TYPE(cell_type), POINTER :: cell + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: chia, gam + REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: gab + REAL(KIND=dp), INTENT(IN) :: qtot + TYPE(ewald_environment_type), POINTER :: ewald_env + TYPE(ewald_pw_type), POINTER :: ewald_pw + INTEGER, INTENT(IN), OPTIONAL :: iounit + + CHARACTER(len=*), PARAMETER :: routineN = 'fpbc_solver' + + INTEGER :: ewald_type, handle, ia, iac, iar, ic, & + ikind, ir, iunit, ix, iy, iz, jkind, & + natom, ncloc, ncvloc, nkind, nrloc, & + nrvloc, ns + INTEGER, DIMENSION(3) :: cvec, ncell, periodic + INTEGER, DIMENSION(:), POINTER :: cind, cvind, rind, rvind + REAL(KIND=dp) :: ad, alpha, deth, dr, grc1, rcut, rmax, & + te, ti, xr + REAL(KIND=dp), DIMENSION(3) :: ri, rij, rijl, rj + REAL(KIND=dp), DIMENSION(3, 3) :: hmat + REAL(KIND=dp), DIMENSION(:), POINTER :: pval, xval + TYPE(cp_fm_struct_type), POINTER :: mat_struct, vec_struct + TYPE(cp_fm_type) :: rhs_vec + TYPE(mp_para_env_type), POINTER :: para_env + + CALL timeset(routineN, handle) + ti = m_walltime() + + iunit = -1 + IF (PRESENT(iounit)) iunit = iounit + + natom = SIZE(particle_set) + nkind = SIZE(gam) + ns = natom + 1 + ! + CALL get_cell(cell=cell, deth=deth) + CALL ewald_env_get(ewald_env, alpha=alpha, rcut=rcut, ewald_type=ewald_type) + ad = 2.0_dp*alpha*oorootpi + IF (ewald_type /= do_ewald_spme) THEN + CALL cp_abort(__LOCATION__, "Only SPME Ewald method available with EEQ.") + END IF + ! + rmax = 2.0_dp*rcut + ! max cells used + CALL get_cell(cell, h=hmat, periodic=periodic) + ncell(1) = CEILING(rmax/plane_distance(1, 0, 0, cell)) + ncell(2) = CEILING(rmax/plane_distance(0, 1, 0, cell)) + ncell(3) = CEILING(rmax/plane_distance(0, 0, 1, cell)) + IF (periodic(1) == 0) ncell(1) = 0 + IF (periodic(2) == 0) ncell(2) = 0 + IF (periodic(3) == 0) ncell(3) = 0 + ! + CALL cp_fm_get_info(eeq_mat, matrix_struct=mat_struct, para_env=para_env) + CALL cp_fm_set_all(eeq_mat, 0.0_dp, 0.0_dp) + CALL cp_fm_get_info(eeq_mat, nrow_local=nrloc, ncol_local=ncloc, & + row_indices=rind, col_indices=cind) + CALL cp_fm_struct_create(vec_struct, template_fmstruct=mat_struct, & + nrow_global=ns, ncol_global=1) + CALL cp_fm_create(rhs_vec, vec_struct) + CALL cp_fm_get_info(rhs_vec, nrow_local=nrvloc, ncol_local=ncvloc, & + row_indices=rvind, col_indices=cvind) + ! response matrix + DO ir = 1, nrloc + iar = rind(ir) + ri = 0.0_dp + IF (iar <= natom) THEN + ikind = kind_of(iar) + ri(1:3) = particle_set(iar)%r(1:3) + END IF + DO ic = 1, ncloc + iac = cind(ic) + IF (iac > natom .AND. iar > natom) THEN + eeq_mat%local_data(ir, ic) = 0.0_dp + CYCLE + ELSE IF ((iac > natom) .OR. (iar > natom)) THEN + eeq_mat%local_data(ir, ic) = 1.0_dp + CYCLE + END IF + jkind = kind_of(iac) + rj(1:3) = particle_set(iac)%r(1:3) + rij(1:3) = ri(1:3) - rj(1:3) + rij = pbc(rij, cell) + DO ix = -ncell(1), ncell(1) + DO iy = -ncell(2), ncell(2) + DO iz = -ncell(3), ncell(3) + cvec = [ix, iy, iz] + rijl = rij + MATMUL(hmat, cvec) + dr = SQRT(SUM(rijl**2)) + IF (dr > rmax) CYCLE + IF (iar == iac .AND. dr < 0.0001_dp) THEN + grc1 = gam(ikind) + 2.0_dp*gab(ikind, ikind)*oorootpi - ad + ELSE + grc1 = erf(gab(ikind, jkind)*dr)/dr - erf(alpha*dr)/dr + END IF + eeq_mat%local_data(ir, ic) = eeq_mat%local_data(ir, ic) + grc1 + END DO + END DO + END DO + END DO + END DO + ! + ALLOCATE (xval(natom), pval(natom)) + DO ia = 1, natom + xval = 0.0_dp + xval(ia) = 1.0_dp + CALL apply_potential(ewald_env, ewald_pw, cell, particle_set, xval, pval) + ! + DO ir = 1, nrloc + iar = rind(ir) + IF (iar /= ia) CYCLE + DO ic = 1, ncloc + iac = cind(ic) + IF (iac > natom) CYCLE + eeq_mat%local_data(ir, ic) = eeq_mat%local_data(ir, ic) + pval(iac) + END DO + END DO + END DO + DEALLOCATE (xval, pval) + ! + ! set up rhs vector + DO ir = 1, nrvloc + iar = rvind(ir) + DO ic = 1, ncvloc + iac = cvind(ic) + ia = MAX(iar, iac) + IF (ia > natom) THEN + xr = qtot + ELSE + xr = -chia(ia) + END IF + rhs_vec%local_data(ir, ic) = xr + END DO + END DO + ! + CALL cp_fm_solve(eeq_mat, rhs_vec) + ! + charges = 0.0_dp + lambda = 0.0_dp + DO ir = 1, nrvloc + iar = rvind(ir) + DO ic = 1, ncvloc + iac = cvind(ic) + ia = MAX(iar, iac) + IF (ia <= natom) THEN + xr = rhs_vec%local_data(ir, ic) + charges(ia) = xr + ELSE + lambda = rhs_vec%local_data(ir, ic) + END IF + END DO + END DO + CALL para_env%sum(lambda) + CALL para_env%sum(charges) + ! + ! energy: 0.5*(q^T.X - lambda*totalcharge) + eeq_energy = 0.5*SUM(charges(1:natom)*chia(1:natom)) - 0.5_dp*lambda*qtot + + CALL cp_fm_struct_release(vec_struct) + CALL cp_fm_release(rhs_vec) + + te = m_walltime() + IF (iunit > 0) THEN + WRITE (iunit, '(A,T67,F14.3)') " EEQ| Direct PBC solver: time[s]", te - ti + END IF + CALL timestop(handle) + + END SUBROUTINE fpbc_solver + +! ************************************************************************************************** +!> \brief ... +!> \param ewald_env ... +!> \param ewald_pw ... +!> \param cell ... +!> \param particle_set ... +!> \param charges ... +!> \param potential ... +! ************************************************************************************************** + SUBROUTINE apply_potential(ewald_env, ewald_pw, cell, particle_set, charges, potential) + TYPE(ewald_environment_type), POINTER :: ewald_env + TYPE(ewald_pw_type), POINTER :: ewald_pw + TYPE(cell_type), POINTER :: cell + TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set + REAL(KIND=dp), DIMENSION(:), INTENT(IN), POINTER :: charges + REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: potential + + TYPE(mp_para_env_type), POINTER :: para_env + + CALL ewald_env_get(ewald_env, para_env=para_env) + potential = 0.0_dp + CALL spme_potential(ewald_env, ewald_pw, cell, particle_set, charges, & + particle_set, potential) + CALL para_env%sum(potential) + + END SUBROUTINE apply_potential + +! ************************************************************************************************** +!> \brief ... +!> \param eeqn ... +!> \param fm_mat ... +!> \param mmat ... +!> \param ewald_env ... +!> \param ewald_pw ... +!> \param cell ... +!> \param particle_set ... +!> \param charges ... +!> \param rhs ... +!> \param potential ... +! ************************************************************************************************** + SUBROUTINE get_energy_gradient(eeqn, fm_mat, mmat, ewald_env, ewald_pw, & + cell, particle_set, charges, rhs, potential) + REAL(KIND=dp), INTENT(INOUT) :: eeqn + TYPE(cp_fm_type), INTENT(IN) :: fm_mat, mmat + TYPE(ewald_environment_type), POINTER :: ewald_env + TYPE(ewald_pw_type), POINTER :: ewald_pw + TYPE(cell_type), POINTER :: cell + TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set + REAL(KIND=dp), DIMENSION(:), INTENT(IN), POINTER :: charges + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: rhs + REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: potential + + INTEGER :: na, ns + REAL(KIND=dp) :: lambda + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: mvec + TYPE(mp_para_env_type), POINTER :: para_env + + ns = SIZE(charges) + na = ns - 1 + CALL ewald_env_get(ewald_env, para_env=para_env) + potential = 0.0_dp + CALL spme_potential(ewald_env, ewald_pw, cell, particle_set, charges(1:na), & + particle_set, potential(1:na)) + CALL para_env%sum(potential(1:na)) + CALL cp_fm_matvec(fm_mat, charges, potential, alpha=1.0_dp, beta=1.0_dp) + eeqn = 0.5_dp*SUM(charges(1:na)*potential(1:na)) + SUM(charges(1:na)*rhs(1:na)) +! potential(1:na) = potential(1:na) + rhs(1:na) + potential(1:ns) = potential(1:ns) + rhs(1:ns) + ALLOCATE (mvec(ns)) + CALL cp_fm_matvec(mmat, potential, mvec, alpha=-1.0_dp, beta=0.0_dp) + lambda = -SUM(mvec(1:na))/REAL(na, KIND=dp) + potential(1:na) = mvec(1:na) + lambda + DEALLOCATE (mvec) + + END SUBROUTINE get_energy_gradient + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param charges ... +!> \param ef_energy ... +! ************************************************************************************************** + SUBROUTINE eeq_efield_energy(qs_env, charges, ef_energy) + TYPE(qs_environment_type), POINTER :: qs_env + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: charges + REAL(KIND=dp), INTENT(OUT) :: ef_energy + + COMPLEX(KIND=dp) :: zdeta + COMPLEX(KIND=dp), DIMENSION(3) :: zi + INTEGER :: ia, idir, natom + LOGICAL :: dfield + REAL(KIND=dp) :: kr, omega, q + REAL(KIND=dp), DIMENSION(3) :: ci, dfilter, fieldpol, fpolvec, kvec, & + qi, ria + REAL(KIND=dp), DIMENSION(3, 3) :: hmat + TYPE(cell_type), POINTER :: cell + TYPE(dft_control_type), POINTER :: dft_control + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + + CALL get_qs_env(qs_env, natom=natom, dft_control=dft_control) + CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set) + + IF (dft_control%apply_period_efield) THEN + dfield = dft_control%period_efield%displacement_field + + fieldpol = dft_control%period_efield%polarisation + fieldpol = fieldpol/SQRT(DOT_PRODUCT(fieldpol, fieldpol)) + fieldpol = -fieldpol*dft_control%period_efield%strength + hmat = cell%hmat(:, :)/twopi + DO idir = 1, 3 + fpolvec(idir) = fieldpol(1)*hmat(1, idir) + fieldpol(2)*hmat(2, idir) & + + fieldpol(3)*hmat(3, idir) + END DO + + zi(:) = CMPLX(1._dp, 0._dp, dp) + DO ia = 1, natom + q = charges(ia) + ria = particle_set(ia)%r + ria = pbc(ria, cell) + DO idir = 1, 3 + kvec(:) = twopi*cell%h_inv(idir, :) + kr = SUM(kvec(:)*ria(:)) + zdeta = CMPLX(COS(kr), SIN(kr), KIND=dp)**q + zi(idir) = zi(idir)*zdeta + END DO + END DO + qi = AIMAG(LOG(zi)) + IF (dfield) THEN + dfilter(1:3) = dft_control%period_efield%d_filter(1:3) + omega = cell%deth + ci = MATMUL(hmat, qi)/omega + ef_energy = 0.0_dp + DO idir = 1, 3 + ef_energy = ef_energy + dfilter(idir)*(fieldpol(idir) - 2._dp*twopi*ci(idir))**2 + END DO + ef_energy = -0.25_dp*omega/twopi*ef_energy + ELSE + ef_energy = -SUM(fpolvec(:)*qi(:)) + END IF + + ELSE IF (dft_control%apply_efield) THEN + + fieldpol = dft_control%efield_fields(1)%efield%polarisation* & + dft_control%efield_fields(1)%efield%strength + + ef_energy = 0.0_dp + DO ia = 1, natom + ria = particle_set(ia)%r + ria = pbc(ria, cell) + q = charges(ia) + ef_energy = ef_energy - q*SUM(fieldpol*ria) + END DO + + ELSE + CPABORT("apply field") + END IF + + END SUBROUTINE eeq_efield_energy + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param efr ... +! ************************************************************************************************** + SUBROUTINE eeq_efield_pot(qs_env, efr) + TYPE(qs_environment_type), POINTER :: qs_env + REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: efr + + INTEGER :: ia, idir, natom + LOGICAL :: dfield + REAL(KIND=dp) :: kr + REAL(KIND=dp), DIMENSION(3) :: fieldpol, fpolvec, kvec, ria + REAL(KIND=dp), DIMENSION(3, 3) :: hmat + TYPE(cell_type), POINTER :: cell + TYPE(dft_control_type), POINTER :: dft_control + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + + CALL get_qs_env(qs_env, natom=natom, dft_control=dft_control) + CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set) + + IF (dft_control%apply_period_efield) THEN + dfield = dft_control%period_efield%displacement_field + + fieldpol = dft_control%period_efield%polarisation + fieldpol = fieldpol/SQRT(DOT_PRODUCT(fieldpol, fieldpol)) + fieldpol = -fieldpol*dft_control%period_efield%strength + hmat = cell%hmat(:, :)/twopi + DO idir = 1, 3 + fpolvec(idir) = fieldpol(1)*hmat(1, idir) + fieldpol(2)*hmat(2, idir) & + + fieldpol(3)*hmat(3, idir) + END DO + + IF (dfield) THEN + ! dE/dq depends on q, postpone calculation + efr = 0.0_dp + ELSE + efr = 0.0_dp + DO ia = 1, natom + ria = particle_set(ia)%r + ria = pbc(ria, cell) + DO idir = 1, 3 + kvec(:) = twopi*cell%h_inv(idir, :) + kr = SUM(kvec(:)*ria(:)) + efr(ia) = efr(ia) - kr*fpolvec(idir) + END DO + END DO + END IF + + ELSE IF (dft_control%apply_efield) THEN + + fieldpol = dft_control%efield_fields(1)%efield%polarisation* & + dft_control%efield_fields(1)%efield%strength + + DO ia = 1, natom + ria = particle_set(ia)%r + ria = pbc(ria, cell) + efr(ia) = -SUM(fieldpol*ria) + END DO + + ELSE + CPABORT("apply field") + END IF + + END SUBROUTINE eeq_efield_pot + +! ************************************************************************************************** +!> \brief ... +!> \param charges ... +!> \param dft_control ... +!> \param particle_set ... +!> \param cell ... +!> \param efr ... +! ************************************************************************************************** + SUBROUTINE eeq_dfield_pot(charges, dft_control, particle_set, cell, efr) + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: charges + TYPE(dft_control_type), POINTER :: dft_control + TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set + TYPE(cell_type), POINTER :: cell + REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: efr + + COMPLEX(KIND=dp) :: zdeta + COMPLEX(KIND=dp), DIMENSION(3) :: zi + INTEGER :: ia, idir, natom + REAL(KIND=dp) :: kr, omega, q + REAL(KIND=dp), DIMENSION(3) :: ci, dfilter, fieldpol, kvec, qi, ria + REAL(KIND=dp), DIMENSION(3, 3) :: hmat + + natom = SIZE(particle_set) + + dfilter(1:3) = dft_control%period_efield%d_filter(1:3) + fieldpol = dft_control%period_efield%polarisation + fieldpol = fieldpol/SQRT(DOT_PRODUCT(fieldpol, fieldpol)) + fieldpol = -fieldpol*dft_control%period_efield%strength + hmat = cell%hmat(:, :)/twopi + omega = cell%deth + ! + zi(:) = CMPLX(1._dp, 0._dp, dp) + DO ia = 1, natom + q = charges(ia) + ria = particle_set(ia)%r + ria = pbc(ria, cell) + DO idir = 1, 3 + kvec(:) = twopi*cell%h_inv(idir, :) + kr = SUM(kvec(:)*ria(:)) + zdeta = CMPLX(COS(kr), SIN(kr), KIND=dp)**q + zi(idir) = zi(idir)*zdeta + END DO + END DO + qi = AIMAG(LOG(zi)) + ci = MATMUL(hmat, qi)/omega + ci = dfilter*(fieldpol - 2._dp*twopi*ci) + DO ia = 1, natom + ria = particle_set(ia)%r + ria = pbc(ria, cell) + efr(ia) = efr(ia) - SUM(ci*ria) + END DO + + END SUBROUTINE eeq_dfield_pot + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param charges ... +!> \param qlag ... +! ************************************************************************************************** + SUBROUTINE eeq_efield_force_loc(qs_env, charges, qlag) + TYPE(qs_environment_type), POINTER :: qs_env + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: charges, qlag + + INTEGER :: atom_a, ia, iatom, ikind, natom, nkind + INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind + REAL(KIND=dp) :: q + REAL(KIND=dp), DIMENSION(3) :: fieldpol + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(cell_type), POINTER :: cell + TYPE(dft_control_type), POINTER :: dft_control + TYPE(distribution_1d_type), POINTER :: local_particles + TYPE(mp_para_env_type), POINTER :: para_env + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + TYPE(qs_force_type), DIMENSION(:), POINTER :: force + + CALL get_qs_env(qs_env=qs_env, & + dft_control=dft_control, & + cell=cell, particle_set=particle_set, & + nkind=nkind, natom=natom, & + para_env=para_env, & + local_particles=local_particles) + + fieldpol = dft_control%efield_fields(1)%efield%polarisation* & + dft_control%efield_fields(1)%efield%strength + + CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set) + CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind) + CALL get_qs_env(qs_env=qs_env, force=force) + + DO ikind = 1, nkind + force(ikind)%efield = 0.0_dp + DO ia = 1, local_particles%n_el(ikind) + iatom = local_particles%list(ikind)%array(ia) + q = charges(iatom) - qlag(iatom) + atom_a = atom_of_kind(iatom) + force(ikind)%efield(1:3, atom_a) = -q*fieldpol(1:3) + END DO + CALL para_env%sum(force(ikind)%efield) + END DO + + END SUBROUTINE eeq_efield_force_loc + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param charges ... +!> \param qlag ... +! ************************************************************************************************** + SUBROUTINE eeq_efield_force_periodic(qs_env, charges, qlag) + TYPE(qs_environment_type), POINTER :: qs_env + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: charges, qlag + + INTEGER :: atom_a, ia, iatom, ikind, natom, nkind + INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind + LOGICAL :: dfield, use_virial + REAL(KIND=dp) :: q + REAL(KIND=dp), DIMENSION(3) :: fa, fieldpol, ria + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(cell_type), POINTER :: cell + TYPE(dft_control_type), POINTER :: dft_control + TYPE(distribution_1d_type), POINTER :: local_particles + TYPE(mp_para_env_type), POINTER :: para_env + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + TYPE(qs_force_type), DIMENSION(:), POINTER :: force + TYPE(virial_type), POINTER :: virial + + CALL get_qs_env(qs_env=qs_env, & + dft_control=dft_control, & + cell=cell, particle_set=particle_set, & + virial=virial, & + nkind=nkind, natom=natom, & + para_env=para_env, & + local_particles=local_particles) + + dfield = dft_control%period_efield%displacement_field + CPASSERT(.NOT. dfield) + + fieldpol = dft_control%period_efield%polarisation + fieldpol = fieldpol/SQRT(DOT_PRODUCT(fieldpol, fieldpol)) + fieldpol = -fieldpol*dft_control%period_efield%strength + + use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer) + + CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set) + CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind) + CALL get_qs_env(qs_env=qs_env, force=force) + + DO ikind = 1, nkind + force(ikind)%efield = 0.0_dp + DO ia = 1, local_particles%n_el(ikind) + iatom = local_particles%list(ikind)%array(ia) + q = charges(iatom) - qlag(iatom) + fa(1:3) = -q*fieldpol(1:3) + atom_a = atom_of_kind(iatom) + force(ikind)%efield(1:3, atom_a) = fa + IF (use_virial) THEN + ria = particle_set(ia)%r + ria = pbc(ria, cell) + CALL virial_pair_force(virial%pv_virial, -0.5_dp, fa, ria) + CALL virial_pair_force(virial%pv_virial, -0.5_dp, ria, fa) + END IF + END DO + CALL para_env%sum(force(ikind)%efield) + END DO + + END SUBROUTINE eeq_efield_force_periodic + +END MODULE eeq_method diff --git a/src/ewald_environment_types.F b/src/ewald_environment_types.F index 92b88eac30..462cb5430f 100644 --- a/src/ewald_environment_types.F +++ b/src/ewald_environment_types.F @@ -32,6 +32,7 @@ MODULE ewald_environment_types section_vals_val_get USE kinds, ONLY: dp USE mathconstants, ONLY: twopi + USE mathlib, ONLY: det_3x3 USE message_passing, ONLY: mp_comm_type,& mp_para_env_release,& mp_para_env_type @@ -380,20 +381,28 @@ END SUBROUTINE read_ewald_section !> \param ewald_env the pointer to the ewald_env !> \param ewald_section ... !> \param hmat ... +!> \param silent ... +!> \param pset ... !> \author JGH ! ************************************************************************************************** - SUBROUTINE read_ewald_section_tb(ewald_env, ewald_section, hmat) + SUBROUTINE read_ewald_section_tb(ewald_env, ewald_section, hmat, silent, pset) TYPE(ewald_environment_type), INTENT(INOUT) :: ewald_env TYPE(section_vals_type), POINTER :: ewald_section REAL(KIND=dp), DIMENSION(3, 3), INTENT(IN) :: hmat + LOGICAL, INTENT(IN), OPTIONAL :: silent + CHARACTER(LEN=*), OPTIONAL :: pset + CHARACTER(LEN=5) :: param = "none" INTEGER :: i, iw, n(3) INTEGER, DIMENSION(:), POINTER :: gmax_read - LOGICAL :: explicit - REAL(KIND=dp) :: alat, cutoff, dummy + LOGICAL :: do_print, explicit + REAL(KIND=dp) :: alat, cutoff, dummy, omega TYPE(cp_logger_type), POINTER :: logger logger => cp_get_default_logger() + do_print = .TRUE. + IF (PRESENT(silent)) do_print = .NOT. silent + IF (PRESENT(pset)) param = pset ewald_env%do_multipoles = .FALSE. ewald_env%do_ipol = 0 @@ -417,11 +426,33 @@ SUBROUTINE read_ewald_section_tb(ewald_env, ewald_section, hmat) IF (explicit) THEN CALL section_vals_val_get(ewald_section, "ALPHA", r_val=ewald_env%alpha) ELSE - ewald_env%alpha = 1.0_dp + SELECT CASE (param) + CASE DEFAULT + ewald_env%alpha = 1.0_dp + CASE ("EEQ") + omega = ABS(det_3x3(hmat)) + ewald_env%alpha = SQRT(twopi)/omega**(1./3.) + END SELECT END IF - CALL section_vals_val_get(ewald_section, "EWALD_ACCURACY", r_val=ewald_env%precs) - CALL section_vals_val_get(ewald_section, "O_SPLINE", i_val=ewald_env%o_spline) + CALL section_vals_val_get(ewald_section, "EWALD_ACCURACY", explicit=explicit) + IF (explicit) THEN + CALL section_vals_val_get(ewald_section, "EWALD_ACCURACY", r_val=ewald_env%precs) + ELSE + CALL section_vals_val_get(ewald_section, "EWALD_ACCURACY", r_val=ewald_env%precs) + END IF + + CALL section_vals_val_get(ewald_section, "O_SPLINE", explicit=explicit) + IF (explicit) THEN + CALL section_vals_val_get(ewald_section, "O_SPLINE", i_val=ewald_env%o_spline) + ELSE + SELECT CASE (param) + CASE DEFAULT + ewald_env%o_spline = 6 + CASE ("EEQ") + ewald_env%o_spline = 4 + END SELECT + END IF CALL section_vals_val_get(ewald_section, "RCUT", explicit=explicit) IF (explicit) THEN @@ -442,8 +473,14 @@ SUBROUTINE read_ewald_section_tb(ewald_env, ewald_section, hmat) CPABORT("") END SELECT ELSE - ! set GMAX using ECUT=alpha*45 Ry - cutoff = 45._dp*ewald_env%alpha + SELECT CASE (param) + CASE DEFAULT + ! set GMAX using ECUT=alpha*45 Ry + cutoff = 45._dp*ewald_env%alpha + CASE ("EEQ") + ! set GMAX using ECUT=alpha*45 Ry + cutoff = 30._dp*ewald_env%alpha + END SELECT DO i = 1, 3 alat = SUM(hmat(:, i)**2) CPASSERT(alat /= 0._dp) @@ -455,7 +492,7 @@ SUBROUTINE read_ewald_section_tb(ewald_env, ewald_section, hmat) iw = cp_print_key_unit_nr(logger, ewald_section, "PRINT%PROGRAM_RUN_INFO", & extension=".log") - IF (iw > 0) THEN + IF (iw > 0 .AND. do_print) THEN WRITE (iw, '(/,T2,"EWALD| ",A,T67,A14 )') 'Summation is done by:', ADJUSTR("SPME") dummy = cp_unit_from_cp2k(ewald_env%alpha, "angstrom^-1") WRITE (iw, '( T2,"EWALD| ",A,A18,A,T71,F10.4 )') & diff --git a/src/ewald_methods_tb.F b/src/ewald_methods_tb.F index 52078b8d65..4154ed8006 100644 --- a/src/ewald_methods_tb.F +++ b/src/ewald_methods_tb.F @@ -10,7 +10,6 @@ !> \author JGH ! ************************************************************************************************** MODULE ewald_methods_tb - USE atprop_types, ONLY: atprop_type USE cell_types, ONLY: cell_type USE dgs, ONLY: dg_sum_patch,& dg_sum_patch_force_1d,& @@ -29,13 +28,9 @@ MODULE ewald_methods_tb set_list USE pw_grid_types, ONLY: pw_grid_type USE pw_grids, ONLY: get_pw_grid_info - USE pw_methods, ONLY: pw_copy,& - pw_derive,& - pw_integral_a2b,& - pw_multiply,& + USE pw_methods, ONLY: pw_integral_a2b,& pw_multiply_with,& - pw_transfer,& - pw_zero + pw_transfer USE pw_poisson_methods, ONLY: pw_poisson_rebuild,& pw_poisson_solve USE pw_poisson_types, ONLY: greens_fn_type,& @@ -83,10 +78,9 @@ MODULE ewald_methods_tb !> \param calculate_forces ... !> \param virial ... !> \param use_virial ... -!> \param atprop ... ! ************************************************************************************************** SUBROUTINE tb_spme_evaluate(ewald_env, ewald_pw, particle_set, box, & - gmcharge, mcharge, calculate_forces, virial, use_virial, atprop) + gmcharge, mcharge, calculate_forces, virial, use_virial) TYPE(ewald_environment_type), POINTER :: ewald_env TYPE(ewald_pw_type), POINTER :: ewald_pw @@ -97,15 +91,14 @@ SUBROUTINE tb_spme_evaluate(ewald_env, ewald_pw, particle_set, box, & LOGICAL, INTENT(in) :: calculate_forces TYPE(virial_type), POINTER :: virial LOGICAL, INTENT(in) :: use_virial - TYPE(atprop_type), OPTIONAL, POINTER :: atprop CHARACTER(len=*), PARAMETER :: routineN = 'tb_spme_evaluate' - INTEGER :: handle, i, ig, ipart, j, n, npart, & - o_spline, p1 + INTEGER :: handle, i, ipart, j, n, npart, o_spline, & + p1 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: center - INTEGER, DIMENSION(3) :: nd, npts - REAL(KIND=dp) :: alpha, dvols, fat(3), ffa, ffb, fint, vgc + INTEGER, DIMENSION(3) :: npts + REAL(KIND=dp) :: alpha, dvols, fat(3), ffa, fint, vgc REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: delta REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: rhos REAL(KIND=dp), DIMENSION(3, 3) :: f_stress, h_stress @@ -113,7 +106,7 @@ SUBROUTINE tb_spme_evaluate(ewald_env, ewald_pw, particle_set, box, & TYPE(mp_comm_type) :: group TYPE(mp_para_env_type), POINTER :: para_env TYPE(pw_c1d_gs_type), DIMENSION(3) :: dphi_g - TYPE(pw_c1d_gs_type), POINTER :: phi_g, phib_g, rhob_g + TYPE(pw_c1d_gs_type), POINTER :: phi_g, rhob_g TYPE(pw_grid_type), POINTER :: grid_spme TYPE(pw_poisson_type), POINTER :: poisson_env TYPE(pw_pool_type), POINTER :: pw_pool @@ -195,71 +188,6 @@ SUBROUTINE tb_spme_evaluate(ewald_env, ewald_pw, particle_set, box, & CALL rs_grid_create(rpot, rs_desc) CALL rs_grid_set_box(grid_spme, rs=rpot) - ! Atomic Stress - IF (PRESENT(atprop)) THEN - IF (ASSOCIATED(atprop)) THEN - IF (atprop%stress .AND. use_virial) THEN - - CALL rs_grid_zero(rpot) - CALL pw_zero(rhob_g) - CALL pw_multiply(rhob_g, phi_g, green%p3m_charge) - CALL pw_transfer(rhob_g, rhob_r) - CALL transfer_pw2rs(rpot, rhob_r) - ipart = 0 - DO - CALL set_list(particle_set, npart, center, p1, rden, ipart) - IF (p1 == 0) EXIT - ! calculate function on small boxes - CALL get_patch(particle_set, delta, green, p1, rhos, is_core=.FALSE., & - is_shell=.FALSE., unit_charge=.TRUE.) - CALL dg_sum_patch_force_1d(rpot, rhos, center(:, p1), fint) - atprop%atstress(1, 1, p1) = atprop%atstress(1, 1, p1) + 0.5_dp*mcharge(p1)*fint*dvols - atprop%atstress(2, 2, p1) = atprop%atstress(2, 2, p1) + 0.5_dp*mcharge(p1)*fint*dvols - atprop%atstress(3, 3, p1) = atprop%atstress(3, 3, p1) + 0.5_dp*mcharge(p1)*fint*dvols - END DO - - NULLIFY (phib_g) - ALLOCATE (phib_g) - CALL pw_pool%create_pw(phib_g) - ffa = (0.5_dp/alpha)**2 - ffb = 1.0_dp/fourpi - DO i = 1, 3 - DO ig = grid_spme%first_gne0, grid_spme%ngpts_cut_local - phib_g%array(ig) = ffb*dphi_g(i)%array(ig)*(1.0_dp + ffa*grid_spme%gsq(ig)) - phib_g%array(ig) = phib_g%array(ig)*green%influence_fn%array(ig) - END DO - IF (grid_spme%have_g0) phib_g%array(1) = 0.0_dp - DO j = 1, i - nd = 0 - nd(j) = 1 - CALL pw_copy(phib_g, rhob_g) - CALL pw_derive(rhob_g, nd) - CALL pw_multiply_with(rhob_g, green%p3m_charge) - CALL pw_transfer(rhob_g, rhob_r) - CALL transfer_pw2rs(rpot, rhob_r) - - ipart = 0 - DO - CALL set_list(particle_set, npart, center, p1, rden, ipart) - IF (p1 == 0) EXIT - ! calculate function on small boxes - CALL get_patch(particle_set, delta, green, p1, rhos, & - is_core=.FALSE., is_shell=.FALSE., unit_charge=.TRUE.) - ! integrate box and potential - CALL dg_sum_patch_force_1d(rpot, rhos, center(:, p1), fint) - atprop%atstress(i, j, p1) = atprop%atstress(i, j, p1) + fint*dvols*mcharge(p1) - IF (i /= j) atprop%atstress(j, i, p1) = atprop%atstress(j, i, p1) + fint*dvols*mcharge(p1) - END DO - - END DO - END DO - CALL pw_pool%give_back_pw(phib_g) - DEALLOCATE (phib_g) - - END IF - END IF - END IF - CALL pw_pool%give_back_pw(rhob_g) DEALLOCATE (rhob_g) @@ -358,9 +286,8 @@ END SUBROUTINE tb_spme_evaluate !> \param n_list ... !> \param virial ... !> \param use_virial ... -!> \param atprop ... ! ************************************************************************************************** - SUBROUTINE tb_ewald_overlap(gmcharge, mcharge, alpha, n_list, virial, use_virial, atprop) + SUBROUTINE tb_ewald_overlap(gmcharge, mcharge, alpha, n_list, virial, use_virial) REAL(KIND=dp), DIMENSION(:, :), INTENT(inout) :: gmcharge REAL(KIND=dp), DIMENSION(:), INTENT(in) :: mcharge @@ -369,7 +296,6 @@ SUBROUTINE tb_ewald_overlap(gmcharge, mcharge, alpha, n_list, virial, use_virial POINTER :: n_list TYPE(virial_type), POINTER :: virial LOGICAL, INTENT(IN) :: use_virial - TYPE(atprop_type), OPTIONAL, POINTER :: atprop CHARACTER(LEN=*), PARAMETER :: routineN = 'tb_ewald_overlap' @@ -406,14 +332,6 @@ SUBROUTINE tb_ewald_overlap(gmcharge, mcharge, alpha, n_list, virial, use_virial pfr = -dfr*mcharge(iatom)*mcharge(jatom) END IF CALL virial_pair_force(virial%pv_virial, -pfr, rij, rij) - IF (PRESENT(atprop)) THEN - IF (ASSOCIATED(atprop)) THEN - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, iatom), -0.5_dp*pfr, rij, rij) - CALL virial_pair_force(atprop%atstress(:, :, jatom), -0.5_dp*pfr, rij, rij) - END IF - END IF - END IF END IF END IF diff --git a/src/ewalds.F b/src/ewalds.F index 7e6e095578..31723cd97c 100644 --- a/src/ewalds.F +++ b/src/ewalds.F @@ -68,14 +68,12 @@ MODULE ewalds !> \param use_virial ... !> \param charges ... !> \param e_coulomb ... -!> \param pv_coulomb ... !> \par History !> JGH (21-Feb-2001) : changed name !> \author CJM ! ************************************************************************************************** SUBROUTINE ewald_evaluate(ewald_env, ewald_pw, cell, atomic_kind_set, particle_set, & - local_particles, fg_coulomb, vg_coulomb, pv_g, use_virial, charges, e_coulomb, & - pv_coulomb) + local_particles, fg_coulomb, vg_coulomb, pv_g, use_virial, charges, e_coulomb) TYPE(ewald_environment_type), POINTER :: ewald_env TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(cell_type), POINTER :: cell @@ -87,8 +85,6 @@ SUBROUTINE ewald_evaluate(ewald_env, ewald_pw, cell, atomic_kind_set, particle_s REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: pv_g LOGICAL, INTENT(IN) :: use_virial REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: charges, e_coulomb - REAL(KIND=dp), DIMENSION(:, :, :), OPTIONAL, & - POINTER :: pv_coulomb CHARACTER(LEN=*), PARAMETER :: routineN = 'ewald_evaluate' @@ -98,7 +94,7 @@ SUBROUTINE ewald_evaluate(ewald_env, ewald_pw, cell, atomic_kind_set, particle_s iparticle_local, lp, mp, nnodes, node, & np, nparticle_kind, nparticle_local INTEGER, DIMENSION(:, :), POINTER :: bds - LOGICAL :: atenergy, atstress, use_charge_array + LOGICAL :: atenergy, use_charge_array REAL(KIND=dp) :: alpha, denom, e_igdotr, factor, & four_alpha_sq, gauss, pref, q REAL(KIND=dp), DIMENSION(3) :: vec @@ -120,10 +116,6 @@ SUBROUTINE ewald_evaluate(ewald_env, ewald_pw, cell, atomic_kind_set, particle_s IF (atenergy) atenergy = ASSOCIATED(e_coulomb) IF (atenergy) e_coulomb = 0._dp - atstress = PRESENT(pv_coulomb) - IF (atstress) atstress = ASSOCIATED(pv_coulomb) - IF (atstress) pv_coulomb = 0._dp - ! pointing CALL ewald_env_get(ewald_env, alpha=alpha, group=group) CALL ewald_pw_get(ewald_pw, pw_big_pool=pw_pool, dg=dg) @@ -252,29 +244,11 @@ SUBROUTINE ewald_evaluate(ewald_env, ewald_pw, cell, atomic_kind_set, particle_s pv_g(3, 2) = pv_g(3, 2) - factor*(2.0_dp*pw_grid%g(3, gpt)*pw_grid%g(2, gpt)*denom) pv_g(3, 3) = pv_g(3, 3) + factor*(1.0_dp - 2.0_dp*pw_grid%g(3, gpt)*pw_grid%g(3, gpt)*denom) END IF - IF (atstress) THEN - DO node = 1, nnodes - snode = CONJG(exp_igr%ex(lp, node) & - *exp_igr%ey(mp, node) & - *exp_igr%ez(np, node)) - factor = gauss*charge(node)*REAL(summe(gpt)*snode, KIND=dp) - pv_coulomb(1, 1, node) = pv_coulomb(1, 1, node) + factor*(1.0_dp - 2.0_dp*pw_grid%g(1, gpt)*pw_grid%g(1, gpt)*denom) - pv_coulomb(1, 2, node) = pv_coulomb(1, 2, node) - factor*(2.0_dp*pw_grid%g(1, gpt)*pw_grid%g(2, gpt)*denom) - pv_coulomb(1, 3, node) = pv_coulomb(1, 3, node) - factor*(2.0_dp*pw_grid%g(1, gpt)*pw_grid%g(3, gpt)*denom) - pv_coulomb(2, 1, node) = pv_coulomb(2, 1, node) - factor*(2.0_dp*pw_grid%g(2, gpt)*pw_grid%g(1, gpt)*denom) - pv_coulomb(2, 2, node) = pv_coulomb(2, 2, node) + factor*(1.0_dp - 2.0_dp*pw_grid%g(2, gpt)*pw_grid%g(2, gpt)*denom) - pv_coulomb(2, 3, node) = pv_coulomb(2, 3, node) - factor*(2.0_dp*pw_grid%g(2, gpt)*pw_grid%g(3, gpt)*denom) - pv_coulomb(3, 1, node) = pv_coulomb(3, 1, node) - factor*(2.0_dp*pw_grid%g(3, gpt)*pw_grid%g(1, gpt)*denom) - pv_coulomb(3, 2, node) = pv_coulomb(3, 2, node) - factor*(2.0_dp*pw_grid%g(3, gpt)*pw_grid%g(2, gpt)*denom) - pv_coulomb(3, 3, node) = pv_coulomb(3, 3, node) + factor*(1.0_dp - 2.0_dp*pw_grid%g(3, gpt)*pw_grid%g(3, gpt)*denom) - END DO - END IF END DO vg_coulomb = vg_coulomb*pref IF (use_virial) pv_g = pv_g*pref IF (atenergy) e_coulomb = e_coulomb*pref - IF (atstress) pv_coulomb = pv_coulomb*pref fg_coulomb = fg_coulomb*(2.0_dp*pref) diff --git a/src/fist_force.F b/src/fist_force.F index 2b07c24a28..9cbda1228c 100644 --- a/src/fist_force.F +++ b/src/fist_force.F @@ -130,7 +130,6 @@ SUBROUTINE fist_calc_energy_force(fist_env, debug) pv_g, pv_imptors, pv_nonbond, & pv_opbend, pv_torsion, pv_urey_bradley REAL(KIND=dp), DIMENSION(:), POINTER :: e_coulomb - REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: pv_coulomb TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set TYPE(atomic_kind_type), POINTER :: atomic_kind TYPE(atprop_type), POINTER :: atprop_env @@ -174,7 +173,7 @@ SUBROUTINE fist_calc_energy_force(fist_env, debug) fist_nonbond_env, mm_section, local_molecules, local_particles, & molecule_kind_set, molecule_set, particle_set, print_section, & shell, shell_particle_set, core_particle_set, thermo, multipoles, & - e_coulomb, pv_coulomb) + e_coulomb) mm_section => section_vals_get_subs_vals(force_env_section, "MM") iw = cp_print_key_unit_nr(logger, mm_section, "PRINT%DERIVATIVES", & @@ -396,13 +395,9 @@ SUBROUTINE fist_calc_energy_force(fist_env, debug) IF (atprop_env%energy) THEN ALLOCATE (e_coulomb(fg_coulomb_size)) END IF - IF (atprop_env%stress) THEN - ALLOCATE (pv_coulomb(3, 3, fg_coulomb_size)) - END IF CALL ewald_evaluate(ewald_env, ewald_pw, cell, atomic_kind_set, particle_set, & local_particles, fg_coulomb, vg_coulomb, pv_g, use_virial=use_virial, & - charges=fist_nonbond_env%charges, e_coulomb=e_coulomb, & - pv_coulomb=pv_coulomb) + charges=fist_nonbond_env%charges, e_coulomb=e_coulomb) END IF END IF CASE (do_ewald_pme) @@ -659,17 +654,11 @@ SUBROUTINE fist_calc_energy_force(fist_env, debug) IF (atprop_env%energy) THEN atprop_env%atener(ii) = atprop_env%atener(ii) + e_coulomb(node) END IF - IF (atprop_env%stress) THEN - atprop_env%atstress(:, :, ii) = atprop_env%atstress(:, :, ii) + pv_coulomb(:, :, node) - END IF END DO END DO IF (atprop_env%energy) THEN DEALLOCATE (e_coulomb) END IF - IF (atprop_env%stress) THEN - DEALLOCATE (pv_coulomb) - END IF END IF IF (iw > 0) THEN diff --git a/src/fist_intra_force.F b/src/fist_intra_force.F index 675c393c76..17a24f3486 100644 --- a/src/fist_intra_force.F +++ b/src/fist_intra_force.F @@ -107,7 +107,7 @@ SUBROUTINE force_intra_control(molecule_set, molecule_kind_set, & INTEGER :: first_atom, handle, i, ibend, ibond, ikind, imol, imul, index_a, index_b, & index_c, index_d, iopbend, ishell, itorsion, nbends, nbonds, nimptors, nkind, & nmol_per_kind, nopbends, nshell, ntorsions, nub - LOGICAL :: atener, atstress + LOGICAL :: atener REAL(KIND=dp) :: d12, d32, dist, dist1, dist2, energy, & fscalar, id12, id32, is32, ism, isn, & k2_spring, k4_spring, r2, s32, sm, sn, & @@ -116,7 +116,6 @@ SUBROUTINE force_intra_control(molecule_set, molecule_kind_set, & gt4, k1, k2, k3, k4, rij, t12, t32, & t34, t41, t42, t43, tm, tn REAL(KIND=dp), DIMENSION(:), POINTER :: ener_a - REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: pv_a TYPE(bend_type), POINTER :: bend_list(:) TYPE(bond_type), POINTER :: bond_list(:) TYPE(cp_logger_type), POINTER :: logger @@ -148,8 +147,6 @@ SUBROUTINE force_intra_control(molecule_set, molecule_kind_set, & atener = atprop_env%energy IF (atener) ener_a => atprop_env%atener - atstress = atprop_env%stress - IF (atstress) pv_a => atprop_env%atstress nkind = SIZE(molecule_kind_set) MOL: DO ikind = 1, nkind @@ -195,10 +192,6 @@ SUBROUTINE force_intra_control(molecule_set, molecule_kind_set, & ! computing the pressure tensor k2 = -rij*fscalar IF (use_virial) CALL get_pv_bond(k2, rij, pv_bond) - IF (atstress) THEN - CALL get_pv_bond(0.5_dp*k2, rij, pv_a(:, :, index_a)) - CALL get_pv_bond(0.5_dp*k2, rij, pv_a(:, :, index_b)) - END IF ! the contribution from the bonds. ONLY FOR DEBUG IF (PRESENT(f_bond)) THEN @@ -237,9 +230,6 @@ SUBROUTINE force_intra_control(molecule_set, molecule_kind_set, & k1 = -rij*fscalar CALL get_pv_bond(k1, rij, pv_bond) END IF - IF (atstress) THEN - CALL get_pv_bond(k1, rij, pv_a(:, :, index_a)) - END IF END DO SHELL UREY_BRADLEY: DO ibend = 1, nub @@ -265,10 +255,6 @@ SUBROUTINE force_intra_control(molecule_set, molecule_kind_set, & ! computing the pressure tensor k2 = -rij*fscalar IF (use_virial) CALL get_pv_bond(k2, rij, pv_urey_bradley) - IF (atstress) THEN - CALL get_pv_bond(0.5_dp*k2, rij, pv_a(:, :, index_a)) - CALL get_pv_bond(0.5_dp*k2, rij, pv_a(:, :, index_b)) - END IF ! the contribution from the ub. ONLY FOR DEBUG IF (PRESENT(f_ub)) THEN @@ -327,13 +313,6 @@ SUBROUTINE force_intra_control(molecule_set, molecule_kind_set, & k1 = fscalar*g1 k3 = fscalar*g3 IF (use_virial) CALL get_pv_bend(k1, k3, b12, b32, pv_bend) - IF (atstress) THEN - k1 = fscalar*g1/3._dp - k3 = fscalar*g3/3._dp - CALL get_pv_bend(k1, k3, b12, b32, pv_a(:, :, index_a)) - CALL get_pv_bend(k1, k3, b12, b32, pv_a(:, :, index_b)) - CALL get_pv_bend(k1, k3, b12, b32, pv_a(:, :, index_c)) - END IF ! the contribution from the bends. ONLY FOR DEBUG IF (PRESENT(f_bend)) THEN @@ -404,15 +383,6 @@ SUBROUTINE force_intra_control(molecule_set, molecule_kind_set, & k3 = fscalar*gt3 k4 = fscalar*gt4 IF (use_virial) CALL get_pv_torsion(k1, k3, k4, t12, t32, t43, pv_torsion) - IF (atstress) THEN - k1 = 0.25_dp*fscalar*gt1 - k3 = 0.25_dp*fscalar*gt3 - k4 = 0.25_dp*fscalar*gt4 - CALL get_pv_torsion(k1, k3, k4, t12, t32, t43, pv_a(:, :, index_a)) - CALL get_pv_torsion(k1, k3, k4, t12, t32, t43, pv_a(:, :, index_b)) - CALL get_pv_torsion(k1, k3, k4, t12, t32, t43, pv_a(:, :, index_c)) - CALL get_pv_torsion(k1, k3, k4, t12, t32, t43, pv_a(:, :, index_d)) - END IF ! the contribution from the torsions. ONLY FOR DEBUG IF (PRESENT(f_torsion)) THEN @@ -483,15 +453,6 @@ SUBROUTINE force_intra_control(molecule_set, molecule_kind_set, & k3 = fscalar*gt3 k4 = fscalar*gt4 IF (use_virial) CALL get_pv_torsion(k1, k3, k4, t12, t32, t43, pv_imp_torsion) - IF (atstress) THEN - k1 = 0.25_dp*fscalar*gt1 - k3 = 0.25_dp*fscalar*gt3 - k4 = 0.25_dp*fscalar*gt4 - CALL get_pv_torsion(k1, k3, k4, t12, t32, t43, pv_a(:, :, index_a)) - CALL get_pv_torsion(k1, k3, k4, t12, t32, t43, pv_a(:, :, index_b)) - CALL get_pv_torsion(k1, k3, k4, t12, t32, t43, pv_a(:, :, index_c)) - CALL get_pv_torsion(k1, k3, k4, t12, t32, t43, pv_a(:, :, index_d)) - END IF ! the contribution from the torsions. ONLY FOR DEBUG IF (PRESENT(f_imptor)) THEN @@ -555,15 +516,6 @@ SUBROUTINE force_intra_control(molecule_set, molecule_kind_set, & k4 = fscalar*gt4 IF (use_virial) CALL get_pv_torsion(k1, k3, k4, t12, t32, t43, pv_opbend) - IF (atstress) THEN - k1 = 0.25_dp*fscalar*gt1 - k3 = 0.25_dp*fscalar*gt3 - k4 = 0.25_dp*fscalar*gt4 - CALL get_pv_torsion(k1, k3, k4, t12, t32, t43, pv_a(:, :, index_a)) - CALL get_pv_torsion(k1, k3, k4, t12, t32, t43, pv_a(:, :, index_b)) - CALL get_pv_torsion(k1, k3, k4, t12, t32, t43, pv_a(:, :, index_c)) - CALL get_pv_torsion(k1, k3, k4, t12, t32, t43, pv_a(:, :, index_d)) - END IF ! the contribution from the opbends. ONLY FOR DEBUG IF (PRESENT(f_opbend)) THEN diff --git a/src/fist_nonbond_force.F b/src/fist_nonbond_force.F index 3e5f2da0fa..e137e37d96 100644 --- a/src/fist_nonbond_force.F +++ b/src/fist_nonbond_force.F @@ -540,15 +540,6 @@ SUBROUTINE force_nonbond(fist_nonbond_env, ewald_env, particle_set, cell, & DO i = 1, 3 DO j = 1, 3 pv_thread(j, i) = pv_thread(j, i) + pv(j, i) - ! Update atomic stress tensors - IF (atprop_env%stress) THEN -!$OMP ATOMIC - atprop_env%atstress(j, i, atom_a) = atprop_env%atstress(j, i, atom_a) + & - 0.5_dp*pv(j, i) -!$OMP ATOMIC - atprop_env%atstress(j, i, atom_b) = atprop_env%atstress(j, i, atom_b) + & - 0.5_dp*pv(j, i) - END IF END DO END DO END IF @@ -976,13 +967,6 @@ SUBROUTINE bonded_correct_gaussian_low(r1, r2, cell, v_bonded_corr, & fbc(3, 2) = -fij_com(3)*rij(2) fbc(3, 3) = -fij_com(3)*rij(3) pv_bc(:, :) = pv_bc(:, :) + fbc(:, :) - IF (atprop_env%stress) THEN - ! Atomic stress tensors - iatom = particle_set1(i)%atom_index - atprop_env%atstress(:, :, iatom) = atprop_env%atstress(:, :, iatom) + 0.5_dp*fbc(:, :) - jatom = particle_set2(j)%atom_index - atprop_env%atstress(:, :, jatom) = atprop_env%atstress(:, :, jatom) + 0.5_dp*fbc(:, :) - END IF END IF END SUBROUTINE bonded_correct_gaussian_low @@ -1091,11 +1075,6 @@ SUBROUTINE bonded_correct_gaussian_low_sh(r1, r2, cell, v_bonded_corr, & fbc(3, 2) = -fr(3)*rij(2) fbc(3, 3) = -fr(3)*rij(3) pv_bc(:, :) = pv_bc(:, :) + fbc(:, :) - IF (atprop_env%stress) THEN - ! Atomic stress tensors - iatom = shell_particle_set(i)%atom_index - atprop_env%atstress(:, :, iatom) = atprop_env%atstress(:, :, iatom) + fbc(:, :) - END IF END IF END SUBROUTINE bonded_correct_gaussian_low_sh diff --git a/src/fm/cp_fm_basic_linalg.F b/src/fm/cp_fm_basic_linalg.F index d2fa338ba3..7bea4f7c02 100644 --- a/src/fm/cp_fm_basic_linalg.F +++ b/src/fm/cp_fm_basic_linalg.F @@ -66,7 +66,8 @@ MODULE cp_fm_basic_linalg cp_fm_rot_cols, & ! rotates two columns cp_fm_cholesky_restore, & ! apply Cholesky decomposition cp_fm_Gram_Schmidt_orthonorm, & ! Gram-Schmidt orthonormalization of columns of a full matrix, & - cp_fm_det ! determinant of a real matrix with correct sign + cp_fm_det, & ! determinant of a real matrix with correct sign + cp_fm_matvec ! matrix-vector multiplication (vector replicated) REAL(KIND=dp), EXTERNAL :: dlange, pdlange, pdlatra REAL(KIND=sp), EXTERNAL :: slange, pslange, pslatra @@ -1853,7 +1854,7 @@ SUBROUTINE cp_fm_solve(matrix_a, general_a) CHARACTER(len=*), PARAMETER :: routineN = 'cp_fm_solve' - INTEGER :: handle, info, n + INTEGER :: handle, info, n, nrhs INTEGER, ALLOCATABLE, DIMENSION(:) :: ipivot REAL(KIND=dp), DIMENSION(:, :), POINTER :: a, a_general #if defined(__parallel) @@ -1867,20 +1868,21 @@ SUBROUTINE cp_fm_solve(matrix_a, general_a) a => matrix_a%local_data a_general => general_a%local_data n = matrix_a%matrix_struct%nrow_global + nrhs = general_a%matrix_struct%ncol_global ALLOCATE (ipivot(n + matrix_a%matrix_struct%nrow_block)) #if defined(__parallel) desca(:) = matrix_a%matrix_struct%descriptor(:) descb(:) = general_a%matrix_struct%descriptor(:) CALL pdgetrf(n, n, a, 1, 1, desca, ipivot, info) - CALL pdgetrs("N", n, n, a, 1, 1, desca, ipivot, a_general, & + CALL pdgetrs("N", n, nrhs, a, 1, 1, desca, ipivot, a_general, & 1, 1, descb, info) #else lda = SIZE(a, 1) ldb = SIZE(a_general, 1) CALL dgetrf(n, n, a, lda, ipivot, info) - CALL dgetrs("N", n, n, a, lda, ipivot, a_general, ldb, info) + CALL dgetrs("N", n, nrhs, a, lda, ipivot, a_general, ldb, info) #endif ! info is allowed to be zero @@ -2766,4 +2768,68 @@ SUBROUTINE cp_fm_cholesky_restore(fm_matrix, neig, fm_matrixb, fm_matrixout, op, END SUBROUTINE cp_fm_cholesky_restore +! ************************************************************************************************** +!> \brief Calculates +!> yv = alpha*amat*xv + beta*yv +!> where amat: fm matrix +!> xv : vector replicated +!> yv : vector replicated +!> Defaults: alpha = 1, beta = 0 +! ************************************************************************************************** + SUBROUTINE cp_fm_matvec(amat, xv, yv, alpha, beta) + TYPE(cp_fm_type), INTENT(IN) :: amat + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: xv + REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: yv + REAL(KIND=dp), OPTIONAL, INTENT(IN) :: alpha, beta + + INTEGER :: na, nc, nx, ny + REAL(KIND=dp) :: aval, bval +#if defined(__parallel) + INTEGER :: nrl, ncl, ic, ir + INTEGER, DIMENSION(:), POINTER :: rind, cind + REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: xvl, yvl, yvm +#endif + + IF (amat%use_sp) THEN + CPABORT("cp_fm_matvec: SP option not available") + END IF + aval = 1.0_dp + IF (PRESENT(alpha)) aval = alpha + bval = 0.0_dp + IF (PRESENT(beta)) bval = beta + + CALL cp_fm_get_info(amat, nrow_global=na, ncol_global=nc) + nx = SIZE(xv) + ny = SIZE(yv) + IF ((nx /= ny) .OR. (nc /= nx)) THEN + CPABORT("cp_fm_matvec: incompatible dimensions") + END IF +#if defined(__parallel) + CALL cp_fm_get_info(amat, nrow_local=nrl, ncol_local=ncl, & + row_indices=rind, col_indices=cind) + ALLOCATE (xvl(ncl), yvl(nrl), yvm(ny)) + DO ic = 1, ncl + xvl(ic) = xv(cind(ic)) + END DO + yvl(1:nrl) = MATMUL(amat%local_data, xvl(1:ncl)) + yvm = 0.0_dp + DO ir = 1, nrl + yvm(rind(ir)) = yvl(ir) + END DO + CALL amat%matrix_struct%para_env%sum(yvm) + IF (bval == 0.0_dp) THEN + yv = aval*yvm + ELSE + yv = bval*yv + aval*yvm + END IF +#else + IF (bval == 0.0_dp) THEN + yv = aval*MATMUL(amat%local_data, xv) + ELSE + yv = bval*yv + aval*MATMUL(amat%local_data, xv) + END IF +#endif + + END SUBROUTINE cp_fm_matvec + END MODULE cp_fm_basic_linalg diff --git a/src/force_env_methods.F b/src/force_env_methods.F index 74cc2f7899..b9d1fc9ef5 100644 --- a/src/force_env_methods.F +++ b/src/force_env_methods.F @@ -199,17 +199,15 @@ RECURSIVE SUBROUTINE force_env_calc_energy_force(force_env, calc_force, & REAL(kind=dp), PARAMETER :: ateps = 1.0E-6_dp - INTEGER :: i, ikind, j, nat, ndigits, nfixed_atoms, & + INTEGER :: ikind, nat, ndigits, nfixed_atoms, & nfixed_atoms_total, nkind, & output_unit, print_forces, print_grrm, & print_scine LOGICAL :: calculate_forces, calculate_stress_tensor, energy_consistency, eval_ef, & linres_run, my_skip, print_components REAL(KIND=dp) :: checksum, e_entropy, e_gap, e_pot, & - sum_energy, sum_pv_virial, & - sum_stress_tensor + sum_energy REAL(KIND=dp), DIMENSION(3) :: grand_total_force, total_force - REAL(KIND=dp), DIMENSION(3, 3) :: atomic_stress_tensor, diff_stress_tensor TYPE(atprop_type), POINTER :: atprop_env TYPE(cell_type), POINTER :: cell TYPE(cp_logger_type), POINTER :: logger @@ -475,70 +473,6 @@ RECURSIVE SUBROUTINE force_env_calc_energy_force(force_env, calc_force, & END IF CALL cp_print_key_finished_output(print_scine, logger, force_env%force_env_section, "PRINT%SCINE") - ! Atomic stress - output_unit = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%PROGRAM_RUN_INFO", & - extension=".Log") - - IF (atprop_env%stress) THEN - CALL force_env%para_env%sum(atprop_env%atstress) - ! symmetrize (same as pv_virial) - DO i = 1, SIZE(atprop_env%atstress, 3) - atprop_env%atstress(:, :, i) = 0.5_dp*(atprop_env%atstress(:, :, i) & - + TRANSPOSE(atprop_env%atstress(:, :, i))) - END DO - IF (output_unit > 0) THEN - IF (logger%iter_info%print_level > low_print_level) THEN - DO i = 1, SIZE(atprop_env%atstress, 3) - WRITE (UNIT=output_unit, FMT="(/,T2,I0,T16,A1,2(19X,A1))") i, "X", "Y", "Z" - WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "X", (atprop_env%atstress(1, j, i), j=1, 3) - WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "Y", (atprop_env%atstress(2, j, i), j=1, 3) - WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "Z", (atprop_env%atstress(3, j, i), j=1, 3) - WRITE (UNIT=output_unit, FMT="(T2,A,F20.13)") "1/3 Trace(Atomic stress tensor):", & - (atprop_env%atstress(1, 1, i) + atprop_env%atstress(2, 2, i) + atprop_env%atstress(3, 3, i))/3.0_dp - END DO - END IF - atomic_stress_tensor(:, :) = 0.0_dp - DO i = 1, 3 - atomic_stress_tensor(i, i) = accurate_sum(atprop_env%atstress(i, i, :)) - DO j = i + 1, 3 - atomic_stress_tensor(i, j) = accurate_sum(atprop_env%atstress(i, j, :)) - atomic_stress_tensor(j, i) = atomic_stress_tensor(i, j) - END DO - END DO - WRITE (UNIT=output_unit, FMT="(/,T2,A,T15,A1,2(19X,A1))") "Atomic", "X", "Y", "Z" - WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "X", (atomic_stress_tensor(1, i), i=1, 3) - WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "Y", (atomic_stress_tensor(2, i), i=1, 3) - WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "Z", (atomic_stress_tensor(3, i), i=1, 3) - WRITE (UNIT=output_unit, FMT="(T2,A,10X,F20.13)") "1/3 Trace(Atomic stress tensor):", & - (atomic_stress_tensor(1, 1) + atomic_stress_tensor(2, 2) + atomic_stress_tensor(3, 3))/3.0_dp - sum_stress_tensor = accurate_sum(atomic_stress_tensor(:, :)) - IF (virial%pv_availability .AND. calculate_forces) THEN - WRITE (UNIT=output_unit, FMT="(/,T2,A,T16,A1,2(19X,A1))") "Total", "X", "Y", "Z" - WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "X", (virial%pv_virial(1, i), i=1, 3) - WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "Y", (virial%pv_virial(2, i), i=1, 3) - WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "Z", (virial%pv_virial(3, i), i=1, 3) - WRITE (UNIT=output_unit, FMT="(T2,A,10X,F20.13)") "1/3 Trace(Total stress tensor): ", & - (virial%pv_virial(1, 1) + virial%pv_virial(2, 2) + virial%pv_virial(3, 3))/3.0_dp - sum_pv_virial = SUM(virial%pv_virial(:, :)) - diff_stress_tensor(:, :) = ABS(virial%pv_virial(:, :) - atomic_stress_tensor(:, :)) - WRITE (UNIT=output_unit, FMT="(/,T2,A,T16,A1,2(19X,A1))") "Diff", "X", "Y", "Z" - WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "X", (diff_stress_tensor(1, i), i=1, 3) - WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "Y", (diff_stress_tensor(2, i), i=1, 3) - WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "Z", (diff_stress_tensor(3, i), i=1, 3) - WRITE (UNIT=output_unit, FMT="(T2,A,10X,F20.13)") "1/3 Trace(Diff) : ", & - (diff_stress_tensor(1, 1) + diff_stress_tensor(2, 2) + diff_stress_tensor(3, 3))/3.0_dp - checksum = accurate_sum(diff_stress_tensor(:, :)) - WRITE (UNIT=output_unit, FMT="(/,(T2,A,11X,F25.13))") & - "Checksum stress (Atomic) :", sum_stress_tensor, & - "Checksum stress (Total) :", sum_pv_virial, & - "Difference :", checksum - CPASSERT(checksum < ateps) - END IF - END IF - CALL cp_print_key_finished_output(output_unit, logger, force_env%force_env_section, & - "PRINT%PROGRAM_RUN_INFO") - END IF - END SUBROUTINE force_env_calc_energy_force ! ************************************************************************************************** diff --git a/src/header.F b/src/header.F index 1e4c3c33bd..02d88d2280 100644 --- a/src/header.F +++ b/src/header.F @@ -211,24 +211,36 @@ END SUBROUTINE dftb_header ! ************************************************************************************************** !> \brief ... !> \param iw ... +!> \param gfn_type ... ! ************************************************************************************************** - SUBROUTINE xtb_header(iw) - INTEGER, INTENT(in) :: iw + SUBROUTINE xtb_header(iw, gfn_type) + INTEGER, INTENT(in) :: iw, gfn_type IF (iw < 0) RETURN WRITE (iw, '( / )') - WRITE (iw, '( 11(16x,a,/) )') & + WRITE (iw, '( 7(16x,a,/) )') & ' ##### ##### # ####### ###### ', & ' # # # # # # # # ', & ' # # # # ## ## # # # ', & ' # # ##### # ## ## # ###### ', & ' # # # # # ### # # # ', & ' # # # # # ## ## # # # ', & - ' #### # ##### # ## ## # ###### ', & - ' ', & - ' Version 1.0 ', & - ' J. Hutter and A. Hehn ', & - ' ' + ' #### # ##### # ## ## # ###### ' + + SELECT CASE (gfn_type) + CASE (0) + WRITE (iw, '( 34x,a )') ' GFN0-xTB ' + CASE (1) + WRITE (iw, '( 34x,a )') ' GFN1-xTB ' + CASE (2) + WRITE (iw, '( 34x,a )') ' GFN2-xTB ' + CASE DEFAULT + END SELECT + + WRITE (iw, '( 2(16x,a,/) )') & + ' Version 1.1 ', & + ' J. Hutter and A. Hehn ' + END SUBROUTINE xtb_header ! ************************************************************************************************** !> \brief ... diff --git a/src/input_constants.F b/src/input_constants.F index 033d5c17f8..7c50b13c71 100644 --- a/src/input_constants.F +++ b/src/input_constants.F @@ -624,6 +624,10 @@ MODULE input_constants INTEGER, PARAMETER, PUBLIC :: xc_pot_none = 1000, & xc_pot_saop = 1001 + INTEGER, PARAMETER, PUBLIC :: xtb_vdw_type_none = 0, & + xtb_vdw_type_d3 = 1, & + xtb_vdw_type_d4 = 2 + ! Hirshfeld partitioning INTEGER, PARAMETER, PUBLIC :: shape_function_gaussian = 1, & shape_function_density = 2 diff --git a/src/input_cp2k_atprop.F b/src/input_cp2k_atprop.F index 0465b485d3..b68b1c43b2 100644 --- a/src/input_cp2k_atprop.F +++ b/src/input_cp2k_atprop.F @@ -60,16 +60,6 @@ SUBROUTINE create_atprop_section(section) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) - CALL keyword_create(keyword, __LOCATION__, name="PRESSURE", & - description="Calculate atomic pressure tensors ", & - usage="PRESSURE {logical}", & - repeats=.FALSE., & - n_var=1, & - default_l_val=.FALSE., & - lone_keyword_l_val=.TRUE.) - CALL section_add_keyword(section, keyword) - CALL keyword_release(keyword) - END SUBROUTINE create_atprop_section END MODULE input_cp2k_atprop diff --git a/src/input_cp2k_print_dft.F b/src/input_cp2k_print_dft.F index e0478368a2..d284b26cf6 100644 --- a/src/input_cp2k_print_dft.F +++ b/src/input_cp2k_print_dft.F @@ -24,7 +24,7 @@ MODULE input_cp2k_print_dft Lippert1999, Lu2004, Merlot2014, Perdew1981, Repasky2002, Rocha2006, Schenter2008, Schiffmann2015, & Shigeta2001, Stewart1982, Stewart1989, Stewart2007, Thiel1992, VanVoorhis2015, & VandeVondele2003, VandeVondele2005a, VandeVondele2005b, VandeVondele2006, Weber2008, & - Yin2017 + Yin2017, Pracht2019, Caldeweyher2019, Caldeweyher2020 USE cp_output_handling, ONLY: add_last_numeric, & cp_print_key_section_create, & debug_print_level, & @@ -1204,6 +1204,15 @@ SUBROUTINE create_print_dft_section(section) CALL section_add_subsection(section, print_key) CALL section_release(print_key) + ! Print EEQ Charges + CALL cp_print_key_section_create(print_key, __LOCATION__, "EEQ_CHARGES", & + description="Controls the printing of the EEQ charges", & + print_level=debug_print_level, filename="__STD_OUT__", & + common_iter_levels=1, & + citations=(/Pracht2019, Caldeweyher2019, Caldeweyher2020/)) + CALL section_add_subsection(section, print_key) + CALL section_release(print_key) + ! MAO (modified atomic orbital) analysis CALL cp_print_key_section_create(print_key, __LOCATION__, "MAO_ANALYSIS", & description="Controls the printing of the MAO (modified atomic orbital) analysis", & diff --git a/src/input_cp2k_scf.F b/src/input_cp2k_scf.F index 0ca6139a07..c06d7abada 100644 --- a/src/input_cp2k_scf.F +++ b/src/input_cp2k_scf.F @@ -290,6 +290,14 @@ SUBROUTINE create_scf_section(section) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) + CALL keyword_create(keyword, __LOCATION__, name="FORCE_SCF_CALCULATION", & + description="Request a SCF type solution even for nonSCF methods. ", & + usage="FORCE_SCF_CALCULATION logical_value", & + default_l_val=.FALSE., & + lone_keyword_l_val=.TRUE.) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + CALL section_create(subsection, __LOCATION__, name="PRINT", & description="Printing of information during the SCF.", repeats=.FALSE.) diff --git a/src/input_cp2k_tb.F b/src/input_cp2k_tb.F index 6314168501..89443527ae 100644 --- a/src/input_cp2k_tb.F +++ b/src/input_cp2k_tb.F @@ -18,6 +18,7 @@ MODULE input_cp2k_tb Porezag1995,& Seifert1996,& Zhechkov2005 + USE eeq_input, ONLY: create_eeq_control_section USE input_constants, ONLY: dispersion_d2,& dispersion_d3,& dispersion_d3bj,& @@ -32,11 +33,9 @@ MODULE input_cp2k_tb section_create,& section_release,& section_type - USE input_val_types, ONLY: char_t,& - lchar_t + USE input_val_types, ONLY: char_t USE kinds, ONLY: dp - USE string_utilities, ONLY: newline,& - s2a + USE string_utilities, ONLY: s2a #include "./base/base_uses.f90" IMPLICIT NONE @@ -140,15 +139,21 @@ SUBROUTINE create_xtb_control_section(section) CALL section_add_subsection(section, subsection) CALL section_release(subsection) - CALL create_atom_parameter_section(subsection) + CALL create_xtb_nonbonded_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) - CALL create_xtb_nonbonded_section(subsection) + CALL create_eeq_control_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) NULLIFY (keyword) + CALL keyword_create(keyword, __LOCATION__, name="GFN_TYPE", & + description="Which GFN xTB method should be used.", & + usage="GFN_TYPE 1", default_i_val=1) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + CALL keyword_create(keyword, __LOCATION__, name="DO_EWALD", & description="Use Ewald type method instead of direct sum for Coulomb interaction", & usage="DO_EWALD", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) @@ -157,13 +162,13 @@ SUBROUTINE create_xtb_control_section(section) CALL keyword_create(keyword, __LOCATION__, name="STO_NG", & description="Provides the order of the Slater orbital expansion in GTOs.", & - usage="STO_NG", default_i_val=6) + usage="STO_NG 3", default_i_val=6) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="HYDROGEN_STO_NG", & description="Number of GTOs for Hydrogen basis expansion.", & - usage="HYDROGEN_STO_NG", default_i_val=4) + usage="HYDROGEN_STO_NG 3", default_i_val=4) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -180,6 +185,13 @@ SUBROUTINE create_xtb_control_section(section) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) + CALL keyword_create(keyword, __LOCATION__, name="VDW_POTENTIAL", & + description="vdW potential to be used: NONE, DFTD3, DFTD4. "// & + "Defaults: DFTD3(gfn1), DFTD4(gfn0, gfn2).", & + usage="VDW_POTENTIAL type", default_c_val="") + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + CALL keyword_create(keyword, __LOCATION__, name="COULOMB_INTERACTION", & description="Use Coulomb interaction terms (electrostatics + TB3); for debug only", & usage="COULOMB_INTERACTION T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.) @@ -204,9 +216,17 @@ SUBROUTINE create_xtb_control_section(section) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) - CALL keyword_create(keyword, __LOCATION__, name="OLD_COULOMB_DAMPING", & - description="Only use for backward compatability. Handle with extreme caution.", & - usage="OLD_COULOMB_DAMPING T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) + CALL keyword_create(keyword, __LOCATION__, name="EPS_PAIRPOTENTIAL", & + description="Accuracy for the repulsive pair potential.", & + usage="EPS_PAIRPOTENTIAL 1.0E-8", default_r_val=1.0e-10_dp) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + + CALL keyword_create(keyword, __LOCATION__, name="EN_SHIFT_TYPE", & + description="Shift function for electronegativity in EEQ method. "// & + "[Select/Molecule/Crystal] Default Select from periodicity.", & + usage="EN_SHIFT_TYPE [Select/Molecule/Crystal]", & + n_var=1, type_of_var=char_t, default_c_val="Molecule") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -414,9 +434,24 @@ SUBROUTINE create_xtb_parameter_section(section) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) - CALL keyword_create(keyword, __LOCATION__, name="EN_CONSTANT", & + CALL keyword_create(keyword, __LOCATION__, name="EN_CONSTANTS", & description="Scaling parameters for electronegativity correction term.", & - usage="EN_CONSTANT -0.007", n_var=1, default_r_val=-0.007_dp) + usage="EN_CONSTANTS -0.007 0.000 0.000", n_var=3, & + default_r_vals=(/-0.007_dp, 0.000_dp, 0.000_dp/)) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + + CALL keyword_create(keyword, __LOCATION__, name="BEN_CONSTANT", & + description="Scaling parameter for electronegativity correction term.", & + usage="BEN_CONSTANT 4.0", n_var=1, & + default_r_val=4.0_dp) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + + CALL keyword_create(keyword, __LOCATION__, name="ENSCALE", & + description="Scaling parameter repulsive energy (dEN in exponential).", & + usage="ENSCALE 0.01", n_var=1, & + default_r_val=0.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -454,6 +489,14 @@ SUBROUTINE create_xtb_parameter_section(section) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) + CALL keyword_create(keyword, __LOCATION__, name="SRB_PARAMETER", & + description="SRB parameters (ksrb, esrb, gscal, c1, c2, shift).", & + usage="SRB_PARAMETER -0.0129 3.48 0.51 -1.71 2.11 0.0537", n_var=6, & + default_r_vals=(/-0.0129_dp, 3.4847_dp, 0.5097_dp, & + -1.70549806_dp, 2.10878369_dp, 0.0537_dp/)) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + END SUBROUTINE create_xtb_parameter_section ! ************************************************************************************************** !> \brief ... @@ -490,33 +533,5 @@ SUBROUTINE create_xtb_nonbonded_section(section) CALL keyword_release(keyword) END SUBROUTINE create_xtb_nonbonded_section -! ************************************************************************************************** -!> \brief Creates the &ATOM_APRAMETER section -!> \param section the section to create -!> \author teo -! ************************************************************************************************** - SUBROUTINE create_atom_parameter_section(section) - TYPE(section_type), POINTER :: section - - TYPE(keyword_type), POINTER :: keyword - - CALL section_create(section, __LOCATION__, name="ATOM_PARAMETER", & - description="Section used to specify a atom parameter set for xTB calclulations.", & - n_keywords=1, n_subsections=0, repeats=.TRUE.) - - NULLIFY (keyword) - CALL keyword_create( & - keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", & - repeats=.TRUE., type_of_var=lchar_t, & - description="xTB atom parameters in standard format:"//newline//newline// & - "```"//newline// & - "Element symbol eta gamma alpha Zeff label kpoly kappa Hen zeta"//newline// & - "nshell repeat the following block of lines)"//newline// & - "label kpoly kappa Hen zeta"//newline// & - "```") - CALL section_add_keyword(section, keyword) - CALL keyword_release(keyword) - - END SUBROUTINE create_atom_parameter_section END MODULE input_cp2k_tb diff --git a/src/input_cp2k_xc.F b/src/input_cp2k_xc.F index 9786a90bbb..01d7ddd923 100644 --- a/src/input_cp2k_xc.F +++ b/src/input_cp2k_xc.F @@ -19,6 +19,7 @@ MODULE input_cp2k_xc USE cp_output_handling, ONLY: add_last_numeric,& cp_print_key_section_create,& high_print_level + USE eeq_input, ONLY: create_eeq_control_section USE input_constants, ONLY: & do_adiabatic_hybrid_mcy3, do_adiabatic_model_pade, fxc_funct_gga, fxc_funct_lda, & fxc_funct_pade, fxc_none, gaussian, slater, vdw_nl_drsll, vdw_nl_lmkll, vdw_nl_rvv10, & @@ -916,7 +917,7 @@ SUBROUTINE create_vdw_potential_section(section) TYPE(section_type), POINTER :: section TYPE(keyword_type), POINTER :: keyword - TYPE(section_type), POINTER :: print_key, subsection + TYPE(section_type), POINTER :: newsection, print_key, subsection CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="vdw_potential", & @@ -944,6 +945,7 @@ SUBROUTINE create_vdw_potential_section(section) description="Information on the pair potential to calculate dispersion", & n_keywords=5, n_subsections=0, repeats=.TRUE.) CALL keyword_create(keyword, __LOCATION__, name="R_CUTOFF", & + variants=s2a("D3_CUTOFF", "D4_3B_CUTOFF"), & description="Range of potential. The cutoff will be 2 times this value. "// & "In the case of D4 it will be used for the 3-body term", & usage="R_CUTOFF 20.0", default_r_val=20.0_dp, & @@ -953,13 +955,13 @@ SUBROUTINE create_vdw_potential_section(section) CALL keyword_create(keyword, __LOCATION__, name="D4_CUTOFF", & description="Range of potential. The cutoff will be 2 times this value. "// & "Only used for the 2-body term of D4", & - usage="D4_CUTOFF 30.0", default_r_val=30.0_dp, & + usage="D4_CUTOFF 30.0", default_r_val=20.0_dp, & unit_str="angstrom") CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="D4_CN_CUTOFF", & description="Coordination number cutoff for D4", & - usage="D4_CN_CUTOFF 30.0", default_r_val=30.0_dp, & + usage="D4_CN_CUTOFF 30.0", default_r_val=10.0_dp, & unit_str="angstrom") CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) @@ -999,15 +1001,23 @@ SUBROUTINE create_vdw_potential_section(section) lone_keyword_l_val=.TRUE.) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) - CALL keyword_create(keyword, __LOCATION__, name="SCALING", & + CALL keyword_create(keyword, __LOCATION__, name="D4_DEBUG", & + description="Debug output for D4 method using reference code.", & + usage="D4_DEBUG", default_l_val=.FALSE., & + lone_keyword_l_val=.TRUE.) + CALL section_add_keyword(subsection, keyword) + CALL keyword_release(keyword) + CALL keyword_create(keyword, __LOCATION__, name="D2_SCALING", & + variants=["SCALING"], & description="XC Functional dependent scaling parameter, if set to zero CP2K attempts"// & " to guess the xc functional that is in use and sets the associated scaling parameter.", & usage="SCALING 0.2", default_r_val=0._dp) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) - CALL keyword_create(keyword, __LOCATION__, name="EXP_PRE", & + CALL keyword_create(keyword, __LOCATION__, name="D2_EXP_PRE", & + variants=["EXP_PRE"], & description="Prefactor in exponential damping factor (DFT-D2 potential)", & - usage="EXP_PRE 20.", default_r_val=20._dp) + usage="D2_EXP_PRE 20.", default_r_val=20._dp) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="EPS_CN", & @@ -1031,6 +1041,14 @@ SUBROUTINE create_vdw_potential_section(section) default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp/)) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) + CALL keyword_create(keyword, __LOCATION__, name="D4_SCALING", & + description="XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D4 method,"// & + " if set to zero CP2K attempts"// & + " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", & + usage="D4_SCALING 1.0 1.0 1.0 1.0", n_var=4, & + default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp/)) + CALL section_add_keyword(subsection, keyword) + CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CALCULATE_C9_TERM", & description="Calculate C9 terms in DFT-D3 model", & usage="CALCULATE_C9_TERM", default_l_val=.FALSE., & @@ -1082,7 +1100,8 @@ SUBROUTINE create_vdw_potential_section(section) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="VERBOSE_OUTPUT", & - description="Extensive output for the DFT-D2 and DFT-D3 models", & + description="Extensive output for the DFT-D2 and DFT-D3 models."// & + " Needs PRINT_DFTD section to be specified.", & usage="VERBOSE_OUTPUT", default_l_val=.FALSE., & lone_keyword_l_val=.TRUE.) CALL section_add_keyword(subsection, keyword) @@ -1135,6 +1154,11 @@ SUBROUTINE create_vdw_potential_section(section) CALL section_add_subsection(subsection, print_key) CALL section_release(print_key) + NULLIFY (newsection) + CALL create_eeq_control_section(newsection) + CALL section_add_subsection(subsection, newsection) + CALL section_release(newsection) + CALL section_add_subsection(section, subsection) CALL section_release(subsection) diff --git a/src/pme.F b/src/pme.F index 9f3e944cc3..750f67fc26 100644 --- a/src/pme.F +++ b/src/pme.F @@ -37,9 +37,7 @@ MODULE pme USE pme_tools, ONLY: get_center,& set_list USE pw_grid_types, ONLY: pw_grid_type - USE pw_methods, ONLY: pw_copy,& - pw_derive,& - pw_integral_a2b,& + USE pw_methods, ONLY: pw_integral_a2b,& pw_transfer USE pw_poisson_methods, ONLY: pw_poisson_solve USE pw_poisson_types, ONLY: pw_poisson_type @@ -112,16 +110,15 @@ SUBROUTINE pme_evaluate(ewald_env, ewald_pw, box, particle_set, vg_coulomb, & CHARACTER(LEN=*), PARAMETER :: routineN = 'pme_evaluate' - INTEGER :: handle, i, ig, ipart, j, nd(3), npart, & - nshell, p1, p2 + INTEGER :: handle, i, ipart, j, npart, nshell, p1, & + p2 LOGICAL :: is1_core, is2_core - REAL(KIND=dp) :: alpha, dvols, fat1, ffa, ffb + REAL(KIND=dp) :: alpha, dvols, fat1, ffa REAL(KIND=dp), DIMENSION(3) :: fat REAL(KIND=dp), DIMENSION(3, 3) :: f_stress, h_stress TYPE(dg_rho0_type), POINTER :: dg_rho0 TYPE(dg_type), POINTER :: dg TYPE(mp_comm_type) :: group - TYPE(pw_c1d_gs_type) :: phi_g, rhob_g TYPE(pw_c1d_gs_type), DIMENSION(3) :: dphi_g TYPE(pw_grid_type), POINTER :: grid_b, grid_s TYPE(pw_poisson_type), POINTER :: poisson_env @@ -251,7 +248,7 @@ SUBROUTINE pme_evaluate(ewald_env, ewald_pw, box, particle_set, vg_coulomb, & CALL pw_poisson_solve(poisson_env, rhob_r, vg_coulomb, phi_r, dphi_g, h_stress) ! atomic energies - IF (atprop%energy .OR. atprop%stress) THEN + IF (atprop%energy) THEN dvols = rhos1%pw_grid%dvol ALLOCATE (rpot) CALL rs_grid_create(rpot, rs_desc) @@ -269,65 +266,13 @@ SUBROUTINE pme_evaluate(ewald_env, ewald_pw, box, particle_set, vg_coulomb, & IF (atprop%energy) THEN atprop%atener(p1) = atprop%atener(p1) + 0.5_dp*fat1*dvols END IF - IF (atprop%stress) THEN - atprop%atstress(1, 1, p1) = atprop%atstress(1, 1, p1) + 0.5_dp*fat1*dvols - atprop%atstress(2, 2, p1) = atprop%atstress(2, 2, p1) + 0.5_dp*fat1*dvols - atprop%atstress(3, 3, p1) = atprop%atstress(3, 3, p1) + 0.5_dp*fat1*dvols - END IF IF (p2 /= 0) THEN CALL dg_sum_patch_force_1d(rpot, rhos2, exp_igr%centre(:, p2), fat1) IF (atprop%energy) THEN atprop%atener(p2) = atprop%atener(p2) + 0.5_dp*fat1*dvols END IF - IF (atprop%stress) THEN - atprop%atstress(1, 1, p2) = atprop%atstress(1, 1, p2) + 0.5_dp*fat1*dvols - atprop%atstress(2, 2, p2) = atprop%atstress(2, 2, p2) + 0.5_dp*fat1*dvols - atprop%atstress(3, 3, p2) = atprop%atstress(3, 3, p2) + 0.5_dp*fat1*dvols - END IF END IF END DO - IF (atprop%stress) THEN - CALL pw_big_pool%create_pw(phi_g) - CALL pw_big_pool%create_pw(rhob_g) - ffa = (0.5_dp/dg_rho0%zet(1))**2 - ffb = 1.0_dp/fourpi - DO i = 1, 3 - DO ig = grid_b%first_gne0, grid_b%ngpts_cut_local - phi_g%array(ig) = ffb*dphi_g(i)%array(ig)*(ffa*grid_b%gsq(ig) + 1.0_dp) - phi_g%array(ig) = phi_g%array(ig)*poisson_env%green_fft%influence_fn%array(ig) - END DO - IF (grid_b%have_g0) phi_g%array(1) = 0.0_dp - DO j = 1, i - CALL pw_copy(phi_g, rhob_g) - nd = 0 - nd(j) = 1 - CALL pw_derive(rhob_g, nd) - CALL pw_transfer(rhob_g, rhob_r) - CALL transfer_pw2rs(rpot, rhob_r) - - ipart = 0 - DO - CALL set_list(particle_set, npart, exp_igr%centre, p1, rden, ipart, exp_igr%core_centre) - CALL set_list(particle_set, npart, exp_igr%centre, p2, rden, ipart, exp_igr%core_centre) - IF (p1 == 0 .AND. p2 == 0) EXIT - ! integrate box and potential - CALL get_patch(dg, particle_set, exp_igr, box, p1, p2, grid_b, grid_s, & - rhos1, rhos2, charges=charges) - ! add boxes to real space grid (big box) - CALL dg_sum_patch_force_1d(rpot, rhos1, exp_igr%centre(:, p1), fat1) - atprop%atstress(i, j, p1) = atprop%atstress(i, j, p1) + fat1*dvols - IF (i /= j) atprop%atstress(j, i, p1) = atprop%atstress(j, i, p1) + fat1*dvols - IF (p2 /= 0) THEN - CALL dg_sum_patch_force_1d(rpot, rhos2, exp_igr%centre(:, p2), fat1) - atprop%atstress(i, j, p2) = atprop%atstress(i, j, p2) + fat1*dvols - IF (i /= j) atprop%atstress(j, i, p2) = atprop%atstress(j, i, p2) + fat1*dvols - END IF - END DO - END DO - END DO - CALL pw_big_pool%give_back_pw(phi_g) - CALL pw_big_pool%give_back_pw(rhob_g) - END IF CALL rs_grid_release(rpot) DEALLOCATE (rpot) END IF diff --git a/src/qmmm_tb_coulomb.F b/src/qmmm_tb_coulomb.F index 00d623cffd..ad3a16483b 100644 --- a/src/qmmm_tb_coulomb.F +++ b/src/qmmm_tb_coulomb.F @@ -191,7 +191,7 @@ SUBROUTINE build_tb_coulomb_qmqm(qs_env, ks_matrix, rho, mcharge, energy, & CPABORT("PME not implemented in DFTB") CASE (do_ewald_spme) CALL tb_spme_evaluate(ewald_env, ewald_pw, particle_set, mm_cell, & - gmcharge, mcharge, calculate_forces, virial, use_virial, atprop) + gmcharge, mcharge, calculate_forces, virial, use_virial) END SELECT ! CALL para_env%sum(gmcharge(:, 1)) diff --git a/src/qs_dftb3_methods.F b/src/qs_dftb3_methods.F index dae4f95a0f..fce8643199 100644 --- a/src/qs_dftb3_methods.F +++ b/src/qs_dftb3_methods.F @@ -226,10 +226,6 @@ SUBROUTINE build_dftb3_diagonal(qs_env, ks_matrix, rho, mcharge, energy, xgamma, fi = 1.0_dp IF (iatom == jatom) fi = 0.5_dp CALL virial_pair_force(virial%pv_virial, fi, fij, rij) - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, irow), fi*0.5_dp, fij, rij) - CALL virial_pair_force(atprop%atstress(:, :, icol), fi*0.5_dp, fij, rij) - END IF END IF END DO END DO @@ -284,10 +280,6 @@ SUBROUTINE build_dftb3_diagonal(qs_env, ks_matrix, rho, mcharge, energy, xgamma, fi = 1.0_dp IF (iatom == jatom) fi = 0.5_dp CALL virial_pair_force(virial%pv_virial, fi, fij, rij) - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, iatom), fi*0.5_dp, fij, rij) - CALL virial_pair_force(atprop%atstress(:, :, jatom), fi*0.5_dp, fij, rij) - END IF END IF END DO diff --git a/src/qs_dftb_coulomb.F b/src/qs_dftb_coulomb.F index 7a3a5a99fd..4225970142 100644 --- a/src/qs_dftb_coulomb.F +++ b/src/qs_dftb_coulomb.F @@ -234,10 +234,6 @@ SUBROUTINE build_dftb_coulomb(qs_env, ks_matrix, rho, mcharge, energy, & fi = 1.0_dp IF (iatom == jatom) fi = 0.5_dp CALL virial_pair_force(virial%pv_virial, fi, fij, rij) - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, iatom), fi*0.5_dp, fij, rij) - CALL virial_pair_force(atprop%atstress(:, :, jatom), fi*0.5_dp, fij, rij) - END IF END IF END IF END DO @@ -259,8 +255,7 @@ SUBROUTINE build_dftb_coulomb(qs_env, ks_matrix, rho, mcharge, energy, & CALL get_cell(cell=cell, periodic=periodic, deth=deth) CALL ewald_env_get(ewald_env, alpha=alpha, ewald_type=ewald_type) CALL get_qs_env(qs_env=qs_env, sab_tbe=n_list) - CALL tb_ewald_overlap(gmcharge, mcharge, alpha, n_list, & - virial, use_virial, atprop=atprop) + CALL tb_ewald_overlap(gmcharge, mcharge, alpha, n_list, virial, use_virial) SELECT CASE (ewald_type) CASE DEFAULT CPABORT("Invalid Ewald type") @@ -272,8 +267,7 @@ SUBROUTINE build_dftb_coulomb(qs_env, ks_matrix, rho, mcharge, energy, & CPABORT("PME not implemented in DFTB") CASE (do_ewald_spme) CALL tb_spme_evaluate(ewald_env, ewald_pw, particle_set, cell, & - gmcharge, mcharge, calculate_forces, virial, & - use_virial, atprop=atprop) + gmcharge, mcharge, calculate_forces, virial, use_virial) END SELECT ELSE ! direct sum @@ -437,10 +431,6 @@ SUBROUTINE build_dftb_coulomb(qs_env, ks_matrix, rho, mcharge, energy, & fi = 1.0_dp IF (iatom == jatom) fi = 0.5_dp CALL virial_pair_force(virial%pv_virial, fi, fij, rij) - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, iatom), 0.5_dp*fi, fij, rij) - CALL virial_pair_force(atprop%atstress(:, :, jatom), 0.5_dp*fi, fij, rij) - END IF END IF END DO END DO @@ -498,10 +488,6 @@ SUBROUTINE build_dftb_coulomb(qs_env, ks_matrix, rho, mcharge, energy, & fi = 1.0_dp IF (iatom == jatom) fi = 0.5_dp CALL virial_pair_force(virial%pv_virial, fi, fij, rij) - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, iatom), fi*0.5_dp, fij, rij) - CALL virial_pair_force(atprop%atstress(:, :, jatom), fi*0.5_dp, fij, rij) - END IF END IF END IF END DO diff --git a/src/qs_dftb_dispersion.F b/src/qs_dftb_dispersion.F index c244a998f4..43faf5aa42 100644 --- a/src/qs_dftb_dispersion.F +++ b/src/qs_dftb_dispersion.F @@ -238,10 +238,6 @@ SUBROUTINE calculate_dispersion_uff(qs_env, para_env, calculate_forces) END IF IF (calculate_forces .AND. (dr > 0.001_dp) .AND. use_virial) THEN CALL virial_pair_force(virial%pv_virial, -1._dp, fdij, rij) - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, iatom), -0.5_dp, fdij, rij) - CALL virial_pair_force(atprop%atstress(:, :, jatom), -0.5_dp, fdij, rij) - END IF END IF END IF END DO diff --git a/src/qs_dftb_matrices.F b/src/qs_dftb_matrices.F index c78fa215e6..f88daa57cf 100644 --- a/src/qs_dftb_matrices.F +++ b/src/qs_dftb_matrices.F @@ -108,8 +108,8 @@ SUBROUTINE build_dftb_matrices(qs_env, para_env, calculate_forces) INTEGER, DIMENSION(3) :: cell INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index LOGICAL :: defined, found, omit_headers, use_virial - REAL(KIND=dp) :: ddr, dgrd, dr, erep, erepij, f0, f1, & - foab, fow, s_cut, urep_cut + REAL(KIND=dp) :: ddr, dgrd, dr, erep, erepij, f0, foab, & + fow, s_cut, urep_cut REAL(KIND=dp), DIMENSION(0:3) :: eta_a, eta_b, skself REAL(KIND=dp), DIMENSION(10) :: urep REAL(KIND=dp), DIMENSION(2) :: surr @@ -366,13 +366,6 @@ SUBROUTINE build_dftb_matrices(qs_env, para_env, calculate_forces) IF (iatom == jatom) f0 = 0.5_dp*f0 CALL virial_pair_force(virial%pv_virial, -f0, force_ab, rij) CALL virial_pair_force(virial%pv_virial, -f0, force_w, rij) - IF (atprop%stress) THEN - f1 = 0.5_dp*f0 - CALL virial_pair_force(atprop%atstress(:, :, iatom), -f1, force_ab, rij) - CALL virial_pair_force(atprop%atstress(:, :, iatom), -f1, force_w, rij) - CALL virial_pair_force(atprop%atstress(:, :, jatom), -f1, force_ab, rij) - CALL virial_pair_force(atprop%atstress(:, :, jatom), -f1, force_w, rij) - END IF END IF DEALLOCATE (dfblock, dsblock) END IF @@ -412,10 +405,6 @@ SUBROUTINE build_dftb_matrices(qs_env, para_env, calculate_forces) f0 = -1.0_dp IF (iatom == jatom) f0 = -0.5_dp CALL virial_pair_force(virial%pv_virial, f0, force_rr, rij) - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, iatom), f0*0.5_dp, force_rr, rij) - CALL virial_pair_force(atprop%atstress(:, :, jatom), f0*0.5_dp, force_rr, rij) - END IF END IF END IF END IF diff --git a/src/qs_dispersion_cnum.F b/src/qs_dispersion_cnum.F index bb42db4e02..ede5a9d5d8 100644 --- a/src/qs_dispersion_cnum.F +++ b/src/qs_dispersion_cnum.F @@ -12,6 +12,7 @@ MODULE qs_dispersion_cnum USE kinds, ONLY: dp + USE mathconstants, ONLY: oorootpi USE memory_utilities, ONLY: reallocate USE message_passing, ONLY: mp_para_env_type USE particle_types, ONLY: particle_type @@ -19,6 +20,8 @@ MODULE qs_dispersion_cnum USE qs_dispersion_types, ONLY: qs_dispersion_type USE qs_environment_types, ONLY: get_qs_env,& qs_environment_type + USE qs_kind_types, ONLY: get_qs_kind,& + qs_kind_type USE qs_neighbor_list_types, ONLY: get_iterator_info,& neighbor_list_iterate,& neighbor_list_iterator_create,& @@ -40,7 +43,7 @@ MODULE qs_dispersion_cnum CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dispersion_cnum' - PUBLIC :: exclude_d3_kind_pair, setcn, setr0ab + PUBLIC :: exclude_d3_kind_pair, setcn, setr0ab, setrcov, seten TYPE dcnum_type INTEGER :: neighbors = -1 @@ -50,6 +53,7 @@ MODULE qs_dispersion_cnum END TYPE dcnum_type PUBLIC :: d3_cnumber, dcnum_type, dcnum_distribute + PUBLIC :: cnumber_init, cnumber_release, get_cn_radius ! ************************************************************************************************** @@ -880,6 +884,31 @@ SUBROUTINE setr0ab(rout, rcov, r2r4) END SUBROUTINE setr0ab +! ************************************************************************************************** +!> \brief ... +!> \param rcov ... +! ************************************************************************************************** + SUBROUTINE setrcov(rcov) + ! set cut-off radii + REAL(KIND=dp), DIMENSION(:) :: rcov + + ! covalent radii (taken from Pyykko and Atsumi, Chem. Eur. J. 15, 2009, 188-197) + ! values for metals decreased by 10 % + rcov(1:94) = (/ & + 0.32, 0.46, 1.20, 0.94, 0.77, 0.75, 0.71, 0.63, 0.64, 0.67 & + , 1.40, 1.25, 1.13, 1.04, 1.10, 1.02, 0.99, 0.96, 1.76, 1.54 & + , 1.33, 1.22, 1.21, 1.10, 1.07, 1.04, 1.00, 0.99, 1.01, 1.09 & + , 1.12, 1.09, 1.15, 1.10, 1.14, 1.17, 1.89, 1.67, 1.47, 1.39 & + , 1.32, 1.24, 1.15, 1.13, 1.13, 1.08, 1.15, 1.23, 1.28, 1.26 & + , 1.26, 1.23, 1.32, 1.31, 2.09, 1.76, 1.62, 1.47, 1.58, 1.57 & + , 1.56, 1.55, 1.51, 1.52, 1.51, 1.50, 1.49, 1.49, 1.48, 1.53 & + , 1.46, 1.37, 1.31, 1.23, 1.18, 1.16, 1.11, 1.12, 1.13, 1.32 & + , 1.30, 1.30, 1.36, 1.31, 1.38, 1.42, 2.01, 1.81, 1.67, 1.58 & + , 1.52, 1.53, 1.54, 1.55 & + /) + + END SUBROUTINE setrcov + ! ************************************************************************************************** !> \brief ... !> \param cnout ... @@ -907,33 +936,64 @@ SUBROUTINE setcn(cnout) END SUBROUTINE setcn +! ************************************************************************************************** +!> \brief ... +!> \param enout ... +! ************************************************************************************************** + SUBROUTINE seten(enout) + ! Element Pauling Electronegativity + REAL(KIND=dp), DIMENSION(:) :: enout + + INTEGER :: n + REAL(KIND=dp), DIMENSION(104) :: en + + en(1:104) = [2.20_dp, 3.00_dp, & ! 2 + 0.98_dp, 1.57_dp, 2.04_dp, 2.55_dp, 3.04_dp, 3.44_dp, 3.98_dp, 4.50_dp, & ! 10 + 0.93_dp, 1.31_dp, 1.61_dp, 1.90_dp, 2.19_dp, 2.58_dp, 3.16_dp, 3.50_dp, & ! 18 + 0.82_dp, 1.00_dp, 1.36_dp, 1.54_dp, 1.63_dp, 1.66_dp, 1.55_dp, 1.83_dp, & + 1.88_dp, 1.91_dp, 1.90_dp, 1.65_dp, 1.81_dp, 2.01_dp, 2.18_dp, 2.55_dp, 2.96_dp, 3.00_dp, & ! 36 + 0.82_dp, 0.95_dp, 1.22_dp, 1.33_dp, 1.60_dp, 2.16_dp, 1.90_dp, 2.20_dp, & + 2.28_dp, 2.20_dp, 1.93_dp, 1.69_dp, 1.78_dp, 1.96_dp, 2.05_dp, 2.10_dp, 2.66_dp, 2.60_dp, & ! 54 + 0.79_dp, 0.89_dp, 1.10_dp, & + 1.12_dp, 1.13_dp, 1.14_dp, 1.15_dp, 1.17_dp, 1.18_dp, 1.20_dp, 1.21_dp, & + 1.22_dp, 1.23_dp, 1.24_dp, 1.25_dp, 1.26_dp, 1.27_dp, & ! Lanthanides + 1.30_dp, 1.50_dp, 2.36_dp, 1.90_dp, 2.20_dp, 2.20_dp, 2.28_dp, 2.54_dp, & + 2.00_dp, 2.04_dp, 2.33_dp, 2.02_dp, 2.00_dp, 2.20_dp, 2.20_dp, & ! 86 + 0.70_dp, 0.89_dp, 1.10_dp, & + 1.30_dp, 1.50_dp, 1.38_dp, 1.36_dp, 1.28_dp, 1.30_dp, 1.30_dp, 1.30_dp, & + 1.30_dp, 1.30_dp, 1.30_dp, 1.30_dp, 1.30_dp, 1.50_dp, & ! Actinides + 1.50_dp] + + enout = 0._dp + n = MIN(SIZE(en), SIZE(enout)) + enout(1:n) = en(1:n) + + END SUBROUTINE seten + ! ************************************************************************************************** !> \brief ... !> \param rab ... -!> \param rcova ... -!> \param rcovb ... +!> \param rcovab ... !> \param k1 ... !> \param cnab ... !> \param dcnab ... ! ************************************************************************************************** - SUBROUTINE cnparam_d3(rab, rcova, rcovb, k1, cnab, dcnab) + SUBROUTINE cnparam_d3(rab, rcovab, k1, cnab, dcnab) - REAL(KIND=dp), INTENT(IN) :: rab, rcova, rcovb, k1 + REAL(KIND=dp), INTENT(IN) :: rab, rcovab, k1 REAL(KIND=dp), INTENT(OUT) :: cnab, dcnab - REAL(KIND=dp) :: dfz, ee, fz, rco, rr + REAL(KIND=dp) :: dfz, ee, fz, rr -! covalent distance in Bohr - - rco = rcova + rcovb - rr = rco/rab + ! covalent distance in Bohr + rr = rcovab/rab ! counting function exponential has a better long-range behavior ! than MHGs inverse damping ! factor k2 already included into rcov ee = EXP(-k1*(rr - 1.0_dp)) ! force the function to zero using a second step function - fz = 0.5_dp*(1.0_dp - TANH(rab - 2.0_dp*rco)) - dfz = 0.5_dp*((TANH(rab - 2.0_dp*rco))**2 - 1.0_dp) + fz = 0.5_dp*(1.0_dp - TANH(rab - 2.0_dp*rcovab)) + dfz = 0.5_dp*((TANH(rab - 2.0_dp*rcovab))**2 - 1.0_dp) cnab = 1.0_dp/(1.0_dp + ee)*fz dcnab = -cnab*cnab*k1*rr/rab*ee + 1.0_dp/(1.0_dp + ee)*dfz @@ -954,8 +1014,7 @@ SUBROUTINE dcnum_distribute(dcnum, para_env) REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: dvals REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rik -! we only have to do something if this is a parallel run - + ! we only have to do something if this is a parallel run IF (para_env%num_pe > 1) THEN natom = SIZE(dcnum) !pack my dcnum data @@ -1011,35 +1070,67 @@ SUBROUTINE dcnum_distribute(dcnum, para_env) END SUBROUTINE dcnum_distribute +! ************************************************************************************************** +!> \brief ... +!> \param dispersion_env ... +!> \return ... +! ************************************************************************************************** + FUNCTION get_cn_radius(dispersion_env) RESULT(rcut) + TYPE(qs_dispersion_type), POINTER :: dispersion_env + REAL(KIND=dp) :: rcut + + INTEGER :: i + REAL(KIND=dp) :: cnab, cnfun, dcnab, den, rcov + + cnfun = dispersion_env%cnfun + rcut = 0.0_dp + rcov = 1.5_dp*MAXVAL(dispersion_env%rcov) + DO i = 1, 250 + rcut = rcut + 0.1_dp + IF (cnfun == 1) THEN + CALL cnparam_d3(rcut, rcov, dispersion_env%k1, cnab, dcnab) + ELSEIF (cnfun == 2) THEN + CALL modcn_d3(rcut, rcov, cnab, dcnab) + ELSEIF (cnfun == 3) THEN + den = 0.0_dp + CALL cn_d4per(rcut, rcov, den, cnab, dcnab) + ELSE + CPABORT("cnfun in get_cn_radius") + END IF + IF (cnab < 10._dp*dispersion_env%eps_cn) EXIT + END DO + + END FUNCTION get_cn_radius + ! ************************************************************************************************** !> \brief ... !> \param qs_env ... !> \param dispersion_env ... !> \param cnumbers ... !> \param dcnum ... -!> \param ghost ... -!> \param floating ... +!> \param exclude ... !> \param atomnumber ... -!> \param calculate_forces ... -!> \param debugall ... +!> \param derivatives ... +!> \param cnfun ... ! ************************************************************************************************** - SUBROUTINE d3_cnumber(qs_env, dispersion_env, cnumbers, dcnum, ghost, floating, atomnumber, & - calculate_forces, debugall) + SUBROUTINE d3_cnumber(qs_env, dispersion_env, cnumbers, dcnum, exclude, atomnumber, & + derivatives, cnfun) TYPE(qs_environment_type), POINTER :: qs_env TYPE(qs_dispersion_type), POINTER :: dispersion_env REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: cnumbers TYPE(dcnum_type), DIMENSION(:), INTENT(INOUT) :: dcnum - LOGICAL, DIMENSION(:), INTENT(IN) :: ghost, floating + LOGICAL, DIMENSION(:), INTENT(IN) :: exclude INTEGER, DIMENSION(:), INTENT(IN) :: atomnumber - LOGICAL, INTENT(IN) :: calculate_forces, debugall + LOGICAL, INTENT(IN) :: derivatives + INTEGER, INTENT(IN) :: cnfun CHARACTER(LEN=*), PARAMETER :: routineN = 'd3_cnumber' INTEGER :: handle, iatom, ikind, jatom, jkind, & mepos, natom, ni, nj, num_pe, za, zb LOGICAL :: exclude_pair - REAL(KIND=dp) :: cnab, dcnab, eps_cn, rcc, rcova, rcovb + REAL(KIND=dp) :: cnab, dcnab, den, eps_cn, rcc, rcovab REAL(KIND=dp), DIMENSION(3) :: rij TYPE(neighbor_list_iterator_p_type), & DIMENSION(:), POINTER :: nl_iterator @@ -1066,13 +1157,13 @@ SUBROUTINE d3_cnumber(qs_env, dispersion_env, cnumbers, dcnum, ghost, floating, !$OMP PARALLEL DEFAULT( NONE ) & !$OMP SHARED( locks, number_of_locks, nl_iterator & -!$OMP , ghost, floating, atomnumber, eps_cn & -!$OMP , dispersion_env, calculate_forces, debugall & -!$OMP , dcnum, cnumbers & +!$OMP , exclude, atomnumber, eps_cn & +!$OMP , dispersion_env, derivatives & +!$OMP , dcnum, cnumbers, cnfun & !$OMP ) & !$OMP PRIVATE( mepos & !$OMP , ikind, jkind, iatom, jatom, rij, rcc & -!$OMP , za, zb, rcova, rcovb, cnab, dcnab & +!$OMP , za, zb, rcovab, cnab, dcnab, den & !$OMP , ni, nj, exclude_pair & !$OMP ) @@ -1091,7 +1182,7 @@ SUBROUTINE d3_cnumber(qs_env, dispersion_env, cnumbers, dcnum, ghost, floating, DO WHILE (neighbor_list_iterate(nl_iterator, mepos=mepos) == 0) CALL get_iterator_info(nl_iterator, mepos=mepos, ikind=ikind, jkind=jkind, iatom=iatom, jatom=jatom, r=rij) - IF (ghost(ikind) .OR. ghost(jkind) .OR. floating(ikind) .OR. floating(jkind)) CYCLE + IF (exclude(ikind) .OR. exclude(jkind)) CYCLE IF (dispersion_env%nd3_exclude_pair > 0) THEN CALL exclude_d3_kind_pair(dispersion_env%d3_exclude_pair, ikind, jkind, exclude=exclude_pair) IF (exclude_pair) CYCLE @@ -1101,9 +1192,17 @@ SUBROUTINE d3_cnumber(qs_env, dispersion_env, cnumbers, dcnum, ghost, floating, IF (rcc > 1.e-6_dp) THEN za = atomnumber(ikind) zb = atomnumber(jkind) - rcova = dispersion_env%rcov(za) - rcovb = dispersion_env%rcov(zb) - CALL cnparam_d3(rcc, rcova, rcovb, dispersion_env%k1, cnab, dcnab) + rcovab = dispersion_env%rcov(za) + dispersion_env%rcov(zb) + IF (cnfun == 1) THEN + CALL cnparam_d3(rcc, rcovab, dispersion_env%k1, cnab, dcnab) + ELSEIF (cnfun == 2) THEN + CALL modcn_d3(rcc, rcovab, cnab, dcnab) + ELSEIF (cnfun == 3) THEN + den = ABS(dispersion_env%eneg(za) - dispersion_env%eneg(zb)) + CALL cn_d4per(rcc, rcovab, den, cnab, dcnab) + ELSE + CPABORT("cnfun in d3_cnumber") + END IF IF (cnab > eps_cn) THEN !$OMP ATOMIC cnumbers(iatom) = cnumbers(iatom) + cnab @@ -1112,7 +1211,7 @@ SUBROUTINE d3_cnumber(qs_env, dispersion_env, cnumbers, dcnum, ghost, floating, cnumbers(jatom) = cnumbers(jatom) + cnab END IF END IF - IF (calculate_forces .OR. debugall .AND. cnab > eps_cn) THEN + IF (derivatives .AND. cnab > eps_cn) THEN !$ CALL omp_set_lock(locks(iatom)) dcnum(iatom)%neighbors = dcnum(iatom)%neighbors + 1 ni = dcnum(iatom)%neighbors @@ -1161,6 +1260,55 @@ SUBROUTINE d3_cnumber(qs_env, dispersion_env, cnumbers, dcnum, ghost, floating, END SUBROUTINE d3_cnumber +! ************************************************************************************************** +!> \brief ... +!> \param rab ... +!> \param rcovab ... +!> \param cnab ... +!> \param dcnab ... +! ************************************************************************************************** + SUBROUTINE modcn_d3(rab, rcovab, cnab, dcnab) + + REAL(KIND=dp), INTENT(IN) :: rab, rcovab + REAL(KIND=dp), INTENT(OUT) :: cnab, dcnab + + REAL(KIND=dp) :: ee, k1, rr + + rr = rab/rcovab + k1 = 7.5_dp + ee = ERF(-k1*(rr - 1.0_dp)) + cnab = 0.5_dp*(1.0_dp + ee) + dcnab = -k1*oorootpi/rcovab*EXP(-k1*k1*(rr - 1.0_dp)**2) + + END SUBROUTINE modcn_d3 + +! ************************************************************************************************** +!> \brief ... +!> \param rab ... +!> \param rcovab ... +!> \param den ... +!> \param cnab ... +!> \param dcnab ... +! ************************************************************************************************** + SUBROUTINE cn_d4per(rab, rcovab, den, cnab, dcnab) + + REAL(KIND=dp), INTENT(IN) :: rab, rcovab, den + REAL(KIND=dp), INTENT(OUT) :: cnab, dcnab + + REAL(KIND=dp), PARAMETER :: k0 = 7.5_dp, k1 = 4.10451_dp, & + k2 = 19.08857_dp, k3 = 2*11.28174_dp**2 + + REAL(KIND=dp) :: dee, dij, ee, rr + + rr = rab/rcovab + dij = k1*EXP(-((den + k2)**2)/k3) + ee = ERF(-k0*(rr - 1.0_dp)) + cnab = 0.5_dp*dij*(1.0_dp + ee) + dee = -2.0_dp*k0/rcovab*oorootpi*EXP(-k0*k0*(rr - 1.0_dp)**2) + dcnab = 0.5_dp*dij*dee + + END SUBROUTINE cn_d4per + ! ************************************************************************************************** !> \brief ... !> \param exclude_list List of kind pairs to exclude @@ -1203,4 +1351,97 @@ SUBROUTINE exclude_d3_kind_pair(exclude_list, za, zb, zc, exclude) END SUBROUTINE exclude_d3_kind_pair +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param cnumbers ... +!> \param dcnum ... +!> \param ftype ... +!> \param derivatives ... +!> \param disp_env ... +! ************************************************************************************************** + SUBROUTINE cnumber_init(qs_env, cnumbers, dcnum, ftype, derivatives, disp_env) + + TYPE(qs_environment_type), POINTER :: qs_env + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: cnumbers + TYPE(dcnum_type), ALLOCATABLE, DIMENSION(:) :: dcnum + INTEGER, INTENT(IN) :: ftype + LOGICAL, INTENT(IN) :: derivatives + TYPE(qs_dispersion_type), OPTIONAL, POINTER :: disp_env + + INTEGER :: iatom, ikind, natom, nkind, za + INTEGER, ALLOCATABLE, DIMENSION(:) :: atomnumber + LOGICAL :: floating_a, ghost_a + LOGICAL, ALLOCATABLE, DIMENSION(:) :: exclude + TYPE(mp_para_env_type), POINTER :: para_env + TYPE(qs_dispersion_type), POINTER :: dispersion_env + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + + CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, & + dispersion_env=dispersion_env, & + para_env=para_env, & + nkind=nkind, natom=natom) + IF (PRESENT(disp_env)) dispersion_env => disp_env + + CALL cnumber_release(cnumbers, dcnum, derivatives) + + ALLOCATE (cnumbers(natom)) + cnumbers = 0._dp + IF (derivatives) THEN + ALLOCATE (dcnum(natom)) + dcnum(:)%neighbors = 0 + DO iatom = 1, natom + ALLOCATE (dcnum(iatom)%nlist(10), dcnum(iatom)%dvals(10), dcnum(iatom)%rik(3, 10)) + END DO + ELSE + ALLOCATE (dcnum(1)) + END IF + + ALLOCATE (exclude(nkind), atomnumber(nkind)) + DO ikind = 1, nkind + CALL get_qs_kind(qs_kind_set(ikind), zatom=za, ghost=ghost_a, floating=floating_a) + exclude(ikind) = ghost_a .OR. floating_a + atomnumber(ikind) = za + END DO + + CALL d3_cnumber(qs_env, dispersion_env, cnumbers, dcnum, exclude, atomnumber, & + derivatives, ftype) + + CALL para_env%sum(cnumbers) + IF (derivatives) THEN + CALL dcnum_distribute(dcnum, para_env) + END IF + + DEALLOCATE (exclude, atomnumber) + + END SUBROUTINE cnumber_init + +! ************************************************************************************************** +!> \brief ... +!> \param cnumbers ... +!> \param dcnum ... +!> \param derivatives ... +! ************************************************************************************************** + SUBROUTINE cnumber_release(cnumbers, dcnum, derivatives) + + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: cnumbers + TYPE(dcnum_type), ALLOCATABLE, DIMENSION(:) :: dcnum + LOGICAL, INTENT(IN) :: derivatives + + INTEGER :: iatom, natom + + ! deallocate coordination numbers + IF (ALLOCATED(cnumbers)) DEALLOCATE (cnumbers) + IF (ALLOCATED(dcnum)) THEN + IF (derivatives) THEN + natom = SIZE(dcnum) + DO iatom = 1, natom + DEALLOCATE (dcnum(iatom)%nlist, dcnum(iatom)%dvals, dcnum(iatom)%rik) + END DO + END IF + DEALLOCATE (dcnum) + END IF + + END SUBROUTINE cnumber_release + END MODULE qs_dispersion_cnum diff --git a/src/qs_dispersion_d2.F b/src/qs_dispersion_d2.F index d77b4d3c6b..df0a8310ca 100644 --- a/src/qs_dispersion_d2.F +++ b/src/qs_dispersion_d2.F @@ -71,8 +71,8 @@ SUBROUTINE calculate_dispersion_d2_pairpot(qs_env, dispersion_env, evdw, calcula jatom, jkind, mepos, natom, nkind, & num_pe, za, zb INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, atomnumber, kind_of - LOGICAL :: atenergy, atex, atstress, floating_a, & - ghost_a, use_virial + LOGICAL :: atenergy, atex, floating_a, ghost_a, & + use_virial LOGICAL, ALLOCATABLE, DIMENSION(:) :: dodisp, floating, ghost REAL(KIND=dp) :: c6, dd, devdw, dfdmp, dr, er, fac, fdmp, & rcc, rcut, s6, xp @@ -80,7 +80,6 @@ SUBROUTINE calculate_dispersion_d2_pairpot(qs_env, dispersion_env, evdw, calcula REAL(KIND=dp), DIMENSION(3) :: fdij, rij REAL(KIND=dp), DIMENSION(3, 3) :: pv_virial_thread REAL(KIND=dp), DIMENSION(:), POINTER :: atener - REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: atstr TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set TYPE(atprop_type), POINTER :: atprop TYPE(cell_type), POINTER :: cell @@ -108,8 +107,6 @@ SUBROUTINE calculate_dispersion_d2_pairpot(qs_env, dispersion_env, evdw, calcula CALL atprop_array_init(atprop%atevdw, natom) atener => atprop%atevdw END IF - atstress = atprop%stress - atstr => atprop%atstress ! external atomic energy atex = .FALSE. IF (PRESENT(atevdw)) THEN @@ -175,10 +172,6 @@ SUBROUTINE calculate_dispersion_d2_pairpot(qs_env, dispersion_env, evdw, calcula IF (use_virial) THEN CALL virial_pair_force(pv_virial_thread, -1._dp, fdij, rij) END IF - IF (atstress) THEN - CALL virial_pair_force(atstr(:, :, iatom), -0.5_dp, fdij, rij) - CALL virial_pair_force(atstr(:, :, jatom), -0.5_dp, fdij, rij) - END IF END IF IF (atenergy) THEN atener(iatom) = atener(iatom) - 0.5_dp*xp*fdmp*fac diff --git a/src/qs_dispersion_d3.F b/src/qs_dispersion_d3.F index f85aa7bfd7..1902807de5 100644 --- a/src/qs_dispersion_d3.F +++ b/src/qs_dispersion_d3.F @@ -92,9 +92,9 @@ SUBROUTINE calculate_dispersion_d3_pairpot(qs_env, dispersion_env, evdw, calcula INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, atomnumber, kind_of INTEGER, DIMENSION(3) :: cell_b, cell_c, ncell, periodic INTEGER, DIMENSION(:), POINTER :: atom_list - LOGICAL :: atenergy, atex, atstress, debugall, domol, exclude_pair, floating_a, floating_b, & + LOGICAL :: atenergy, atex, debugall, domol, exclude_pair, floating_a, floating_b, & floating_c, ghost_a, ghost_b, ghost_c, is000, use_virial - LOGICAL, ALLOCATABLE, DIMENSION(:) :: dodisp, floating, ghost + LOGICAL, ALLOCATABLE, DIMENSION(:) :: dodisp, exclude REAL(KIND=dp) :: a1, a2, alp6, alp8, ang, c6, c8, c9, cc6ab, cc6bc, cc6ca, cnum, dc6a, dc6b, & dc8a, dc8b, dcc6aba, dcc6abb, dcc6bcb, dcc6bcc, dcc6caa, dcc6cac, de6, de8, de91, de921, & de922, dea, dfdab6, dfdab8, dfdabc, dr, drk, e6, e6tot, e8, e8tot, e9, e9tot, elrc6, & @@ -108,7 +108,6 @@ SUBROUTINE calculate_dispersion_d3_pairpot(qs_env, dispersion_env, evdw, calcula rc0, rca, rij, rik, sab_max REAL(KIND=dp), DIMENSION(3, 3) :: pv_virial_thread REAL(KIND=dp), DIMENSION(:), POINTER :: atener - REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: atstr TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set TYPE(atprop_type), POINTER :: atprop TYPE(cell_type), POINTER :: cell @@ -142,8 +141,6 @@ SUBROUTINE calculate_dispersion_d3_pairpot(qs_env, dispersion_env, evdw, calcula CALL atprop_array_init(atprop%atevdw, natom) atener => atprop%atevdw END IF - atstress = atprop%stress - atstr => atprop%atstress ! external atomic energy atex = .FALSE. IF (PRESENT(atevdw)) THEN @@ -160,13 +157,12 @@ SUBROUTINE calculate_dispersion_d3_pairpot(qs_env, dispersion_env, evdw, calcula use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer) pv_virial_thread(:, :) = 0._dp - ALLOCATE (dodisp(nkind), ghost(nkind), floating(nkind), atomnumber(nkind), c6d2(nkind), radd2(nkind)) + ALLOCATE (dodisp(nkind), exclude(nkind), atomnumber(nkind), c6d2(nkind), radd2(nkind)) DO ikind = 1, nkind CALL get_atomic_kind(atomic_kind_set(ikind), z=za) CALL get_qs_kind(qs_kind_set(ikind), dispersion=disp_a, ghost=ghost_a, floating=floating_a) dodisp(ikind) = disp_a%defined - ghost(ikind) = ghost_a - floating(ikind) = floating_a + exclude(ikind) = ghost_a .OR. floating_a atomnumber(ikind) = za c6d2(ikind) = disp_a%c6 radd2(ikind) = disp_a%vdw_radii @@ -260,8 +256,8 @@ SUBROUTINE calculate_dispersion_d3_pairpot(qs_env, dispersion_env, evdw, calcula ALLOCATE (dcnum(1)) END IF - CALL d3_cnumber(qs_env, dispersion_env, cnumbers, dcnum, ghost, floating, atomnumber, & - calculate_forces, debugall) + CALL d3_cnumber(qs_env, dispersion_env, cnumbers, dcnum, exclude, atomnumber, & + calculate_forces, 1) CALL para_env%sum(cnumbers) ! for parallel runs we have to update dcnum on all processors @@ -346,7 +342,7 @@ SUBROUTINE calculate_dispersion_d3_pairpot(qs_env, dispersion_env, evdw, calcula DO WHILE (neighbor_list_iterate(nl_iterator, mepos=mepos) == 0) CALL get_iterator_info(nl_iterator, mepos=mepos, ikind=ikind, jkind=jkind, iatom=iatom, jatom=jatom, r=rij) - IF (ghost(ikind) .OR. ghost(jkind) .OR. floating(ikind) .OR. floating(jkind)) CYCLE + IF (exclude(ikind) .OR. exclude(jkind)) CYCLE IF (.NOT. (dodisp(ikind) .AND. dodisp(jkind))) CYCLE @@ -438,10 +434,6 @@ SUBROUTINE calculate_dispersion_d3_pairpot(qs_env, dispersion_env, evdw, calcula IF (use_virial) THEN CALL virial_pair_force(pv_virial_thread, -1._dp, fdij, rij) END IF - IF (atstress) THEN - CALL virial_pair_force(atstr(:, :, iatom), -0.5_dp, fdij, rij) - CALL virial_pair_force(atstr(:, :, jatom), -0.5_dp, fdij, rij) - END IF ! forces from the r-dependence of the coordination numbers IF (idmp == 1) THEN ! zero @@ -470,10 +462,6 @@ SUBROUTINE calculate_dispersion_d3_pairpot(qs_env, dispersion_env, evdw, calcula IF (use_virial) THEN CALL virial_pair_force(pv_virial_thread, -1._dp, fdik, rik) END IF - IF (atstress) THEN - CALL virial_pair_force(atstr(:, :, iatom), -0.5_dp, fdik, rik) - CALL virial_pair_force(atstr(:, :, katom), -0.5_dp, fdik, rik) - END IF END DO DO i = 1, dcnum(jatom)%neighbors katom = dcnum(jatom)%nlist(i) @@ -487,10 +475,6 @@ SUBROUTINE calculate_dispersion_d3_pairpot(qs_env, dispersion_env, evdw, calcula IF (use_virial) THEN CALL virial_pair_force(pv_virial_thread, -1._dp, fdik, rik) END IF - IF (atstress) THEN - CALL virial_pair_force(atstr(:, :, jatom), -0.5_dp, fdik, rik) - CALL virial_pair_force(atstr(:, :, katom), -0.5_dp, fdik, rik) - END IF END DO END IF IF (dispersion_env%doabc) THEN @@ -529,7 +513,7 @@ SUBROUTINE calculate_dispersion_d3_pairpot(qs_env, dispersion_env, evdw, calcula rc0 = MATMUL(cell%hmat, cell_c) DO katom = kstart, natom kkind = kind_of(katom) - IF (ghost(kkind) .OR. floating(kkind) .OR. .NOT. dodisp(kkind)) CYCLE + IF (exclude(kkind) .OR. .NOT. dodisp(kkind)) CYCLE rc(:) = rcpbc(:, katom) + rc0(:) r2bc = SUM((rb - rc)**2) IF (r2bc >= rc2) CYCLE @@ -607,10 +591,6 @@ SUBROUTINE calculate_dispersion_d3_pairpot(qs_env, dispersion_env, evdw, calcula IF (use_virial) THEN CALL virial_pair_force(pv_virial_thread, -1._dp, fdij, rab) END IF - IF (atstress) THEN - CALL virial_pair_force(atstr(:, :, iatom), -0.5_dp, fdij, rab) - CALL virial_pair_force(atstr(:, :, jatom), -0.5_dp, fdij, rab) - END IF fdij(:) = de91*rbc(:)/r2bc fdij(:) = fdij(:) + dea*s1*s2*s3*rbc(:)/r2bc fdij(:) = fdij(:) - dea*(s2*s3 - s1*s3 + s1*s2)*rbc(:) @@ -619,10 +599,6 @@ SUBROUTINE calculate_dispersion_d3_pairpot(qs_env, dispersion_env, evdw, calcula IF (use_virial) THEN CALL virial_pair_force(pv_virial_thread, -1._dp, fdij, rbc) END IF - IF (atstress) THEN - CALL virial_pair_force(atstr(:, :, jatom), -0.5_dp, fdij, rbc) - CALL virial_pair_force(atstr(:, :, katom), -0.5_dp, fdij, rbc) - END IF fdij(:) = de91*rca(:)/r2ca fdij(:) = fdij(:) + dea*s1*s2*s3*rca(:)/r2ca fdij(:) = fdij(:) - dea*(-s2*s3 + s1*s3 + s1*s2)*rca(:) @@ -631,10 +607,6 @@ SUBROUTINE calculate_dispersion_d3_pairpot(qs_env, dispersion_env, evdw, calcula IF (use_virial) THEN CALL virial_pair_force(pv_virial_thread, -1._dp, fdij, rca) END IF - IF (atstress) THEN - CALL virial_pair_force(atstr(:, :, iatom), -0.5_dp, fdij, rca) - CALL virial_pair_force(atstr(:, :, katom), -0.5_dp, fdij, rca) - END IF IF (.NOT. dispersion_env%c9cnst) THEN ! forces from the r-dependence of the coordination numbers @@ -870,7 +842,7 @@ SUBROUTINE calculate_dispersion_d3_pairpot(qs_env, dispersion_env, evdw, calcula END IF END IF - DEALLOCATE (dodisp, ghost, floating, atomnumber, rcpbc, radd2, c6d2) + DEALLOCATE (dodisp, exclude, atomnumber, rcpbc, radd2, c6d2) IF (domol) THEN DEALLOCATE (atom2mol) diff --git a/src/qs_dispersion_d4.F b/src/qs_dispersion_d4.F index bfd45314ff..20ae015a2f 100644 --- a/src/qs_dispersion_d4.F +++ b/src/qs_dispersion_d4.F @@ -10,10 +10,13 @@ !> \author Johann Pototschnig ! ************************************************************************************************** MODULE qs_dispersion_d4 - USE atomic_kind_types, ONLY: atomic_kind_type, & get_atomic_kind, & get_atomic_kind_set + USE distribution_1d_types, ONLY: distribution_1d_type + USE eeq_method, ONLY: eeq_charges, eeq_forces + USE machine, ONLY: m_flush, & + m_walltime USE cell_types, ONLY: cell_type, & plane_distance, & pbc, & @@ -30,11 +33,13 @@ MODULE qs_dispersion_d4 neighbor_list_iterator_p_type, & neighbor_list_iterator_release, & neighbor_list_set_p_type + USE virial_methods, ONLY: virial_pair_force USE virial_types, ONLY: virial_type USE kinds, ONLY: dp USE particle_types, ONLY: particle_type USE qs_dispersion_types, ONLY: qs_dispersion_type USE qs_dispersion_utils, ONLY: cellhash + USE qs_dispersion_cnum, ONLY: cnumber_init, dcnum_type, cnumber_release USE message_passing, ONLY: mp_para_env_type #if defined(__DFTD4) @@ -74,28 +79,38 @@ MODULE qs_dispersion_d4 !> \param dispersion_env ... !> \param evdw ... !> \param calculate_forces ... -!> \param unit_nr ... +!> \param iw ... +!> \param atomic_energy ... ! ************************************************************************************************** - SUBROUTINE calculate_dispersion_d4_pairpot(qs_env, dispersion_env, evdw, calculate_forces, unit_nr) + SUBROUTINE calculate_dispersion_d4_pairpot(qs_env, dispersion_env, evdw, calculate_forces, iw, & + atomic_energy) TYPE(qs_environment_type), POINTER :: qs_env TYPE(qs_dispersion_type), INTENT(IN), POINTER :: dispersion_env REAL(KIND=dp), INTENT(INOUT) :: evdw LOGICAL, INTENT(IN) :: calculate_forces - INTEGER, INTENT(IN) :: unit_nr + INTEGER, INTENT(IN) :: iw + REAL(KIND=dp), DIMENSION(:), OPTIONAL :: atomic_energy CHARACTER(LEN=*), PARAMETER :: routineN = 'calculate_dispersion_d4_pairpot' - LOGICAL, PARAMETER :: debug = .FALSE. - INTEGER :: atoma, handle, i, iatom, ikind, mref, & - natom + INTEGER :: atoma, cnfun, enshift, handle, iatom, & + ikind, mref, natom INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, atomtype, kind_of INTEGER, DIMENSION(3) :: periodic - LOGICAL :: grad, use_virial + LOGICAL :: debug, grad, use_virial LOGICAL, DIMENSION(3) :: lperiod - REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: gradient, xyz - REAL(KIND=dp), DIMENSION(3, 3) :: stress + REAL(KIND=dp) :: ed2, ed3, ev1, ev2, ev3, ev4, pd2, pd3, & + ta, tb, tc, td, te, ts + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: cn, cnd, dEdcn, dEdq, edcn, edq, enerd2, & + enerd3, energies, energies3, q, qd + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: ga, gradient, gwdcn, gwdq, gwvec, tvec, & + xyz + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: gdeb + REAL(KIND=dp), DIMENSION(3, 3) :: sigma, stress + REAL(KIND=dp), DIMENSION(3, 3, 4) :: sdeb TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set TYPE(cell_type), POINTER :: cell + TYPE(dcnum_type), ALLOCATABLE, DIMENSION(:) :: dcnum TYPE(mp_para_env_type), POINTER :: para_env TYPE(particle_type), DIMENSION(:), POINTER :: particle_set TYPE(qs_force_type), DIMENSION(:), POINTER :: force @@ -106,23 +121,15 @@ SUBROUTINE calculate_dispersion_d4_pairpot(qs_env, dispersion_env, evdw, calcula TYPE(d4_model) :: disp TYPE(structure_type) :: mol TYPE(realspace_cutoff) :: cutoff - REAL(dp), ALLOCATABLE :: cn(:), dcndr(:, :, :), dcndL(:, :, :) - REAL(dp), ALLOCATABLE :: q(:), dqdr(:, :, :), dqdL(:, :, :) - REAL(dp), ALLOCATABLE :: gwvec(:, :), gwdcn(:, :), gwdq(:, :) - REAL(dp), ALLOCATABLE :: c6(:, :), dc6dcn(:, :), dc6dq(:, :) - REAL(dp), ALLOCATABLE :: dEdcn(:), dEdq(:), energies(:) - REAL(dp), ALLOCATABLE :: lattr(:, :) - - MARK_USED(unit_nr) CALL timeset(routineN, handle) + debug = dispersion_env%d4_debug + CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, atomic_kind_set=atomic_kind_set, & cell=cell, force=force, virial=virial, para_env=para_env) CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of) - use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer) - !get information about particles natom = SIZE(particle_set) ALLOCATE (xyz(3, natom), atomtype(natom)) @@ -138,20 +145,36 @@ SUBROUTINE calculate_dispersion_d4_pairpot(qs_env, dispersion_env, evdw, calcula lperiod(1) = periodic(1) == 1 lperiod(2) = periodic(2) == 1 lperiod(3) = periodic(3) == 1 + ! enforce en shift method 1 (original/molecular) + ! method 2 from paper on PBC seems not to work + enshift = 1 + !IF (ALL(periodic == 0)) enshift = 1 !prepare for the call to the dispersion function CALL new(mol, atomtype, xyz, lattice=cell%hmat, periodic=lperiod) CALL new_d4_model(disp, mol) - CALL get_rational_damping(dispersion_env%ref_functional, param, s9=dispersion_env%s9) - SELECT TYPE (param) - TYPE is (rational_damping_param) - dispersion_env%s6 = param%s6 - dispersion_env%s8 = param%s8 - dispersion_env%a1 = param%a1 - dispersion_env%a2 = param%a2 - dispersion_env%alp = param%alp - END SELECT + IF (dispersion_env%ref_functional == "none") THEN + CALL get_rational_damping("pbe", param, s9=0.0_dp) + SELECT TYPE (param) + TYPE is (rational_damping_param) + param%s6 = dispersion_env%s6 + param%s8 = dispersion_env%s8 + param%a1 = dispersion_env%a1 + param%a2 = dispersion_env%a2 + param%alp = dispersion_env%alp + END SELECT + ELSE + CALL get_rational_damping(dispersion_env%ref_functional, param, s9=dispersion_env%s9) + SELECT TYPE (param) + TYPE is (rational_damping_param) + dispersion_env%s6 = param%s6 + dispersion_env%s8 = param%s8 + dispersion_env%a1 = param%a1 + dispersion_env%a2 = param%a2 + dispersion_env%alp = param%alp + END SELECT + END IF ! Coordination number cutoff cutoff%cn = dispersion_env%rc_cn @@ -159,131 +182,277 @@ SUBROUTINE calculate_dispersion_d4_pairpot(qs_env, dispersion_env, evdw, calcula cutoff%disp2 = dispersion_env%rc_d4*2._dp ! Three-body interaction cutoff cutoff%disp3 = dispersion_env%rc_disp*2._dp + IF (cutoff%disp3 > cutoff%disp2) THEN + CPABORT("D4: Three-body cutoff should be smaller than two-body cutoff") + END IF - IF (calculate_forces .OR. use_virial .OR. dispersion_env%verbose) THEN + IF (calculate_forces) THEN grad = .TRUE. + use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer) ELSE grad = .FALSE. + use_virial = .FALSE. END IF IF (dispersion_env%d4_reference_code) THEN !> Wrapper to handle the evaluation of dispersion energy and derivatives IF (.NOT. dispersion_env%doabc) THEN - CPABORT("Using D4_REFERENCE_CODE enforces calculation of C9 term.") + CPWARN("Using D4_REFERENCE_CODE enforces calculation of C9 term.") END IF IF (grad) THEN ALLOCATE (gradient(3, natom)) CALL get_dispersion(mol, disp, param, cutoff, evdw, gradient, stress) - IF (use_virial) THEN - virial%pv_virial = virial%pv_virial - stress/para_env%num_pe + IF (calculate_forces) THEN + IF (use_virial) THEN + virial%pv_virial = virial%pv_virial - stress/para_env%num_pe + END IF + DO iatom = 1, natom + ikind = kind_of(iatom) + atoma = atom_of_kind(iatom) + force(ikind)%dispersion(:, atoma) = & + force(ikind)%dispersion(:, atoma) + gradient(:, iatom)/para_env%num_pe + END DO END IF - DO iatom = 1, natom - ikind = kind_of(iatom) - atoma = atom_of_kind(iatom) - force(ikind)%dispersion(:, atoma) = & - force(ikind)%dispersion(:, atoma) + gradient(:, iatom)/para_env%num_pe - END DO DEALLOCATE (gradient) ELSE CALL get_dispersion(mol, disp, param, cutoff, evdw) END IF !dispersion energy is computed by every MPI process evdw = evdw/para_env%num_pe + IF (dispersion_env%ext_charges) dispersion_env%dcharges = 0.0_dp + IF (PRESENT(atomic_energy)) THEN + CPWARN("Atomic energies not available for D4 reference code") + atomic_energy = 0.0_dp + END IF ELSE - mref = MAXVAL(disp%ref) + IF (iw > 0) THEN + WRITE (iw, '(/,T2,A)') '!-----------------------------------------------------------------------------!' + WRITE (iw, FMT="(T32,A)") "DEBUG D4 DISPERSION" + WRITE (iw, '(T2,A)') '!-----------------------------------------------------------------------------!' + WRITE (iw, '(A,T71,A10)') " DEBUG D4| Reference functional ", TRIM(dispersion_env%ref_functional) + WRITE (iw, '(A,T71,F10.4)') " DEBUG D4| Scaling parameter (s6) ", dispersion_env%s6 + WRITE (iw, '(A,T71,F10.4)') " DEBUG D4| Scaling parameter (s8) ", dispersion_env%s8 + WRITE (iw, '(A,T71,F10.4)') " DEBUG D4| BJ Damping parameter (a1) ", dispersion_env%a1 + WRITE (iw, '(A,T71,F10.4)') " DEBUG D4| BJ Damping parameter (a2) ", dispersion_env%a2 + WRITE (iw, '(A,T71,E10.4)') " DEBUG D4| Cutoff value coordination numbers ", dispersion_env%eps_cn + WRITE (iw, '(A,T71,F10.4)') " DEBUG D4| Cutoff radius coordination numbers ", dispersion_env%rc_cn + WRITE (iw, '(A,T71,I10)') " DEBUG D4| Coordination number function type ", dispersion_env%cnfun + WRITE (iw, '(A,T71,F10.4)') " DEBUG D4| Cutoff radius 2-body terms [bohr]", 2._dp*dispersion_env%rc_d4 + WRITE (iw, '(A,T71,F10.4)') " DEBUG D4| Cutoff radius 3-body terms [bohr]", 2._dp*dispersion_env%rc_disp + END IF + + td = 0.0_dp + IF (debug .AND. iw > 0) THEN + ts = m_walltime() + CALL refd4_debug(param, disp, mol, cutoff, grad, dispersion_env%doabc, & + enerd2, enerd3, cnd, qd, Edcn, Edq, gdeb, sdeb) + te = m_walltime() + td = te - ts + END IF - IF (grad) ALLOCATE (gradient(3, natom)) + tc = 0.0_dp + ts = m_walltime() + mref = MAXVAL(disp%ref) ! Coordination numbers - ALLOCATE (cn(natom)) - IF (grad) ALLOCATE (dcndr(3, natom, natom), dcndL(3, 3, natom)) - CALL get_lattice_points(mol%periodic, mol%lattice, cutoff%cn, lattr) - CALL get_coordination_number(mol, lattr, cutoff%cn, disp%rcov, disp%en, & - & cn, dcndr, dcndL) + cnfun = dispersion_env%cnfun + CALL cnumber_init(qs_env, cn, dcnum, cnfun, grad) + IF (debug .AND. iw > 0) THEN + WRITE (iw, '(A,T71,F10.6)') " DEBUG D4| CN differences (max)", MAXVAL(ABS(cn - cnd)) + WRITE (iw, '(A,T71,F10.6)') " DEBUG D4| CN differences (ave)", SUM(ABS(cn - cnd))/natom + END IF ! EEQ charges ALLOCATE (q(natom)) - IF (grad) ALLOCATE (dqdr(3, natom, natom), dqdL(3, 3, natom)) - CALL get_charges(mol, q, dqdr, dqdL) - + IF (dispersion_env%ext_charges) THEN + q(1:natom) = dispersion_env%charges(1:natom) + ELSE + CALL eeq_charges(qs_env, q, dispersion_env%eeq_sparam, 2, enshift) + END IF + IF (debug .AND. iw > 0) THEN + WRITE (iw, '(A,T71,F10.6)') " DEBUG D4| Charge differences (max)", MAXVAL(ABS(q - qd)) + WRITE (iw, '(A,T71,F10.6)') " DEBUG D4| Charge differences (ave)", SUM(ABS(q - qd))/natom + END IF ! Weights for C6 calculation ALLOCATE (gwvec(mref, natom)) IF (grad) ALLOCATE (gwdcn(mref, natom), gwdq(mref, natom)) CALL disp%weight_references(mol, cn, q, gwvec, gwdcn, gwdq) - ! C6 calculation - ALLOCATE (c6(mol%nat, mol%nat)) - IF (grad) ALLOCATE (dc6dcn(natom, natom), dc6dq(natom, natom)) - CALL disp%get_atomic_c6(mol, gwvec, gwdcn, gwdq, c6, dc6dcn, dc6dq) - ALLOCATE (energies(natom)) energies(:) = 0.0_dp IF (grad) THEN + ALLOCATE (gradient(3, natom), ga(3, natom)) ALLOCATE (dEdcn(natom), dEdq(natom)) - dEdcn(:) = 0.0_dp - dEdq(:) = 0.0_dp - gradient(:, :) = 0.0_dp - stress(:, :) = 0.0_dp + dEdcn(:) = 0.0_dp; dEdq(:) = 0.0_dp + ga(:, :) = 0.0_dp + sigma(:, :) = 0.0_dp END IF - IF (debug) THEN - CALL get_lattice_points(mol%periodic, mol%lattice, cutoff%disp2, lattr) - CALL param%get_dispersion2(mol, lattr, cutoff%disp2, disp%r4r2, & - & c6, dc6dcn, dc6dq, energies, dEdcn, dEdq, gradient, stress) - ELSE - CALL dispersion_2b(qs_env, dispersion_env, cutoff%disp2, disp%r4r2, & - c6, dc6dcn, dc6dq, energies, dEdcn, dEdq, & - grad, gradient, stress) + CALL dispersion_2b(dispersion_env, cutoff%disp2, disp%r4r2, & + gwvec, gwdcn, gwdq, disp%c6, disp%ref, & + energies, dEdcn, dEdq, grad, ga, sigma) + IF (grad) THEN + gradient(1:3, 1:natom) = ga(1:3, 1:natom) + stress = sigma + IF (debug) THEN + CALL para_env%sum(ga) + CALL para_env%sum(sigma) + IF (iw > 0) THEN + CALL gerror(ga, gdeb(:, :, 1), ev1, ev2, ev3, ev4) + WRITE (iw, '(A,T51,F14.10,T69,F10.4,A)') " DEBUG D4| RMS error Gradient [2B]", ev1, ev2, " %" + WRITE (iw, '(A,T51,F14.10,T69,F10.4,A)') " DEBUG D4| MAV error Gradient [2B]", ev3, ev4, " %" + IF (use_virial) THEN + CALL serror(sigma, sdeb(:, :, 1), ev1, ev2) + WRITE (iw, '(A,T51,F14.10,T69,F10.4,A)') " DEBUG D4| MAV error Stress [2B]", ev1, ev2, " %" + END IF + END IF + END IF END IF + ! no contribution from dispersion_3b as q=0 (but q is changed!) + ! so we callculate this here IF (grad) THEN - DO i = 1, 3 - gradient(i, :) = gradient(i, :) + MATMUL(dqdr(i, :, :), dEdq(:)) - stress(i, :) = stress(i, :) + MATMUL(dqdL(i, :, :), dEdq(:)) - END DO + IF (dispersion_env%ext_charges) THEN + dispersion_env%dcharges = dEdq + ELSE + CALL para_env%sum(dEdq) + ga(:, :) = 0.0_dp + sigma = 0.0_dp + CALL eeq_forces(qs_env, q, dEdq, ga, sigma, dispersion_env%eeq_sparam, & + 2, enshift, response_only=.TRUE.) + gradient(1:3, 1:natom) = gradient(1:3, 1:natom) + ga(1:3, 1:natom) + stress = stress + sigma + IF (debug) THEN + CALL para_env%sum(ga) + CALL para_env%sum(sigma) + IF (iw > 0) THEN + CALL verror(dEdq, Edq, ev1, ev2) + WRITE (iw, '(A,T51,F14.10,T69,F10.4,A)') " DEBUG D4| MAV error Derivative dEdq", ev1, ev2, " %" + CALL gerror(ga, gdeb(:, :, 2), ev1, ev2, ev3, ev4) + WRITE (iw, '(A,T51,F14.10,T69,F10.4,A)') " DEBUG D4| RMS error Gradient [dEdq]", ev1, ev2, " %" + WRITE (iw, '(A,T51,F14.10,T69,F10.4,A)') " DEBUG D4| MAV error Gradient [dEdq]", ev3, ev4, " %" + IF (use_virial) THEN + CALL serror(sigma, sdeb(:, :, 2), ev1, ev2) + WRITE (iw, '(A,T51,F14.10,T69,F10.4,A)') " DEBUG D4| MAV error Stress [dEdq]", ev1, ev2, " %" + END IF + END IF + END IF + END IF END IF IF (dispersion_env%doabc) THEN + ALLOCATE (energies3(natom)) + energies3(:) = 0.0_dp q(:) = 0.0_dp + ! i.e. dc6dq = dEdq = 0 CALL disp%weight_references(mol, cn, q, gwvec, gwdcn, gwdq) - CALL disp%get_atomic_c6(mol, gwvec, gwdcn, gwdq, c6, dc6dcn, dc6dq) + ! + IF (grad) THEN + gwdq = 0.0_dp + ga(:, :) = 0.0_dp + sigma = 0.0_dp + END IF + CALL get_lattice_points(mol%periodic, mol%lattice, cutoff%disp3, tvec) + CALL dispersion_3b(qs_env, dispersion_env, tvec, cutoff%disp3, disp%r4r2, & + gwvec, gwdcn, gwdq, disp%c6, disp%ref, & + energies3, dEdcn, dEdq, grad, ga, sigma) + IF (grad) THEN + gradient(1:3, 1:natom) = gradient(1:3, 1:natom) + ga(1:3, 1:natom) + stress = stress + sigma + IF (debug) THEN + CALL para_env%sum(ga) + CALL para_env%sum(sigma) + IF (iw > 0) THEN + CALL gerror(ga, gdeb(:, :, 3), ev1, ev2, ev3, ev4) + WRITE (iw, '(A,T51,F14.10,T69,F10.4,A)') " DEBUG D4| RMS error Gradient [3B]", ev1, ev2, " %" + WRITE (iw, '(A,T51,F14.10,T69,F10.4,A)') " DEBUG D4| MAV error Gradient [3B]", ev3, ev4, " %" + IF (use_virial) THEN + CALL serror(sigma, sdeb(:, :, 3), ev1, ev2) + WRITE (iw, '(A,T51,F14.10,T69,F10.4,A)') " DEBUG D4| MAV error Stress [3B]", ev1, ev2, " %" + END IF + END IF + END IF + END IF + END IF + IF (grad) THEN + CALL para_env%sum(dEdcn) + ga(:, :) = 0.0_dp + sigma = 0.0_dp + CALL dEdcn_force(qs_env, dEdcn, dcnum, ga, sigma) + gradient(1:3, 1:natom) = gradient(1:3, 1:natom) + ga(1:3, 1:natom) + stress = stress + sigma IF (debug) THEN - CALL get_lattice_points(mol%periodic, mol%lattice, cutoff%disp3, lattr) - CALL param%get_dispersion3(mol, lattr, cutoff%disp3, disp%r4r2, & - & c6, dc6dcn, dc6dq, energies, dEdcn, dEdq, gradient, stress) - ELSE - CALL dispersion_3b(qs_env, dispersion_env, cutoff%disp3, disp%r4r2, & - c6, dc6dcn, dc6dq, energies, dEdcn, dEdq, & - grad, gradient, stress) + CALL para_env%sum(ga) + CALL para_env%sum(sigma) + IF (iw > 0) THEN + CALL verror(dEdcn, Edcn, ev1, ev2) + WRITE (iw, '(A,T51,F14.10,T69,F10.4,A)') " DEBUG D4| MAV error Derivative dEdcn", ev1, ev2, " %" + CALL gerror(ga, gdeb(:, :, 4), ev1, ev2, ev3, ev4) + WRITE (iw, '(A,T51,F14.10,T69,F10.4,A)') " DEBUG D4| RMS error Gradient [dEdcn]", ev1, ev2, " %" + WRITE (iw, '(A,T51,F14.10,T69,F10.4,A)') " DEBUG D4| MAV error Gradient [dEdcn]", ev3, ev4, " %" + IF (use_virial) THEN + CALL serror(sigma, sdeb(:, :, 4), ev1, ev2) + WRITE (iw, '(A,T51,F14.10,T69,F10.4,A)') " DEBUG D4| MAV error Stress [dEdcn]", ev1, ev2, " %" + END IF + END IF END IF END IF - IF (grad) THEN - DO i = 1, 3 - gradient(i, :) = gradient(i, :) + MATMUL(dcndr(i, :, :), dEdcn(:)) - stress(i, :) = stress(i, :) + MATMUL(dcndL(i, :, :), dEdcn(:)) - END DO + DEALLOCATE (q) + CALL cnumber_release(cn, dcnum, grad) + te = m_walltime() + tc = tc + te - ts + + IF (debug) THEN + ta = SUM(energies) + CALL para_env%sum(ta) + IF (iw > 0) THEN + tb = SUM(enerd2) + ed2 = ta - tb + pd2 = ABS(ed2)/ABS(tb)*100. + WRITE (iw, '(A,T51,F14.8,T69,F10.4,A)') " DEBUG D4| Energy error 2-body", ed2, pd2, " %" + END IF + IF (dispersion_env%doabc) THEN + ta = SUM(energies3) + CALL para_env%sum(ta) + IF (iw > 0) THEN + tb = SUM(enerd3) + ed3 = ta - tb + pd3 = ABS(ed3)/ABS(tb)*100. + WRITE (iw, '(A,T51,F14.8,T69,F10.4,A)') " DEBUG D4| Energy error 3-body", ed3, pd3, " %" + END IF + END IF + IF (iw > 0) THEN + WRITE (iw, '(A,T67,F14.4)') " DEBUG D4| Time for reference code [s]", td + WRITE (iw, '(A,T67,F14.4)') " DEBUG D4| Time for production code [s]", tc + END IF END IF + IF (dispersion_env%doabc) THEN + energies(:) = energies(:) + energies3(:) + END IF evdw = SUM(energies) - IF (debug) evdw = evdw/para_env%num_pe + IF (PRESENT(atomic_energy)) THEN + atomic_energy(1:natom) = energies(1:natom) + END IF - IF (use_virial) THEN - IF (debug) THEN - virial%pv_virial = virial%pv_virial - stress/para_env%num_pe - ELSE - virial%pv_virial = virial%pv_virial - stress - END IF + IF (use_virial .AND. calculate_forces) THEN + virial%pv_virial = virial%pv_virial - stress END IF - IF (grad) THEN + IF (calculate_forces) THEN DO iatom = 1, natom ikind = kind_of(iatom) atoma = atom_of_kind(iatom) force(ikind)%dispersion(:, atoma) = & force(ikind)%dispersion(:, atoma) + gradient(:, iatom) END DO - DEALLOCATE (gradient) + END IF + + DEALLOCATE (energies) + IF (dispersion_env%doabc) DEALLOCATE (energies3) + IF (grad) THEN + DEALLOCATE (gradient, ga) END IF END IF @@ -295,6 +464,102 @@ SUBROUTINE calculate_dispersion_d4_pairpot(qs_env, dispersion_env, evdw, calcula END SUBROUTINE calculate_dispersion_d4_pairpot ! ************************************************************************************************** +!> \brief ... +!> \param param ... +!> \param disp ... +!> \param mol ... +!> \param cutoff ... +!> \param grad ... +!> \param doabc ... +!> \param enerd2 ... +!> \param enerd3 ... +!> \param cnd ... +!> \param qd ... +!> \param dEdcn ... +!> \param dEdq ... +!> \param gradient ... +!> \param stress ... +! ************************************************************************************************** + SUBROUTINE refd4_debug(param, disp, mol, cutoff, grad, doabc, & + enerd2, enerd3, cnd, qd, dEdcn, dEdq, gradient, stress) + CLASS(damping_param) :: param + TYPE(d4_model) :: disp + TYPE(structure_type) :: mol + TYPE(realspace_cutoff) :: cutoff + LOGICAL, INTENT(IN) :: grad, doabc + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: enerd2, enerd3, cnd, qd, dEdcn, dEdq + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: gradient + REAL(KIND=dp), DIMENSION(3, 3, 4) :: stress + + INTEGER :: mref, natom, i + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: q, qq + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: lattr, gwdcn, gwdq, gwvec, & + c6, dc6dcn, dc6dq + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: cndr, cndL, qdr, qdL + + mref = MAXVAL(disp%ref) + natom = mol%nat + + ! Coordination numbers + ALLOCATE (cnd(natom)) + IF (grad) ALLOCATE (cndr(3, natom, natom), cndL(3, 3, natom)) + CALL get_lattice_points(mol%periodic, mol%lattice, cutoff%cn, lattr) + CALL get_coordination_number(mol, lattr, cutoff%cn, disp%rcov, disp%en, & + cnd, cndr, cndL) + ! EEQ charges + ALLOCATE (qd(natom)) + IF (grad) ALLOCATE (qdr(3, natom, natom), qdL(3, 3, natom)) + CALL get_charges(mol, qd, qdr, qdL) + ! C6 interpolation + ALLOCATE (gwvec(mref, natom)) + IF (grad) ALLOCATE (gwdcn(mref, natom), gwdq(mref, natom)) + CALL disp%weight_references(mol, cnd, qd, gwvec, gwdcn, gwdq) + ALLOCATE (c6(natom, natom)) + IF (grad) ALLOCATE (dc6dcn(natom, natom), dc6dq(natom, natom)) + CALL disp%get_atomic_c6(mol, gwvec, gwdcn, gwdq, c6, dc6dcn, dc6dq) + CALL get_lattice_points(mol%periodic, mol%lattice, cutoff%disp2, lattr) + ! + IF (grad) THEN + ALLOCATE (gradient(3, natom, 4)) + gradient = 0.0_dp + stress = 0.0_dp + END IF + ! + ALLOCATE (enerd2(natom)) + enerd2(:) = 0.0_dp + IF (grad) THEN + ALLOCATE (dEdcn(natom), dEdq(natom)) + dEdcn(:) = 0.0_dp; dEdq(:) = 0.0_dp + END IF + CALL param%get_dispersion2(mol, lattr, cutoff%disp2, disp%r4r2, c6, dc6dcn, dc6dq, & + enerd2, dEdcn, dEdq, gradient(:, :, 1), stress(:, :, 1)) + ! + IF (grad) THEN + DO i = 1, 3 + gradient(i, :, 2) = MATMUL(qdr(i, :, :), dEdq(:)) + stress(i, :, 2) = MATMUL(qdL(i, :, :), dEdq(:)) + END DO + END IF + ! + IF (doabc) THEN + ALLOCATE (q(natom), qq(natom)) + q(:) = 0.0_dp; qq(:) = 0.0_dp + ALLOCATE (enerd3(natom)) + enerd3(:) = 0.0_dp + CALL disp%weight_references(mol, cnd, q, gwvec, gwdcn, gwdq) + CALL disp%get_atomic_c6(mol, gwvec, gwdcn, gwdq, c6, dc6dcn, dc6dq) + CALL get_lattice_points(mol%periodic, mol%lattice, cutoff%disp3, lattr) + CALL param%get_dispersion3(mol, lattr, cutoff%disp3, disp%r4r2, c6, dc6dcn, dc6dq, & + enerd3, dEdcn, qq, gradient(:, :, 3), stress(:, :, 3)) + END IF + IF (grad) THEN + DO i = 1, 3 + gradient(i, :, 4) = MATMUL(cndr(i, :, :), dEdcn(:)) + stress(i, :, 4) = MATMUL(cndL(i, :, :), dEdcn(:)) + END DO + END IF + + END SUBROUTINE refd4_debug #else @@ -304,20 +569,24 @@ END SUBROUTINE calculate_dispersion_d4_pairpot !> \param dispersion_env ... !> \param evdw ... !> \param calculate_forces ... -!> \param unit_nr ... +!> \param iw ... +!> \param atomic_energy ... ! ************************************************************************************************** - SUBROUTINE calculate_dispersion_d4_pairpot(qs_env, dispersion_env, evdw, calculate_forces, unit_nr) + SUBROUTINE calculate_dispersion_d4_pairpot(qs_env, dispersion_env, evdw, calculate_forces, & + iw, atomic_energy) TYPE(qs_environment_type), POINTER :: qs_env TYPE(qs_dispersion_type), INTENT(IN), POINTER :: dispersion_env REAL(KIND=dp), INTENT(INOUT) :: evdw LOGICAL, INTENT(IN) :: calculate_forces - INTEGER, INTENT(IN) :: unit_nr + INTEGER, INTENT(IN) :: iw + REAL(KIND=dp), DIMENSION(:), OPTIONAL :: atomic_energy MARK_USED(qs_env) MARK_USED(dispersion_env) MARK_USED(evdw) MARK_USED(calculate_forces) - MARK_USED(unit_nr) + MARK_USED(iw) + MARK_USED(atomic_energy) CPABORT("CP2K build without DFTD4") @@ -327,13 +596,14 @@ END SUBROUTINE calculate_dispersion_d4_pairpot ! ************************************************************************************************** !> \brief ... -!> \param qs_env ... !> \param dispersion_env ... !> \param cutoff ... !> \param r4r2 ... -!> \param c6 ... -!> \param dc6dcn ... -!> \param dc6dq ... +!> \param gwvec ... +!> \param gwdcn ... +!> \param gwdq ... +!> \param c6ref ... +!> \param mrefs ... !> \param energies ... !> \param dEdcn ... !> \param dEdq ... @@ -341,22 +611,25 @@ END SUBROUTINE calculate_dispersion_d4_pairpot !> \param gradient ... !> \param stress ... ! ************************************************************************************************** - SUBROUTINE dispersion_2b(qs_env, dispersion_env, cutoff, r4r2, & - c6, dc6dcn, dc6dq, energies, dEdcn, dEdq, & + SUBROUTINE dispersion_2b(dispersion_env, cutoff, r4r2, & + gwvec, gwdcn, gwdq, c6ref, mrefs, & + energies, dEdcn, dEdq, & calculate_forces, gradient, stress) - TYPE(qs_environment_type), POINTER :: qs_env TYPE(qs_dispersion_type), POINTER :: dispersion_env REAL(KIND=dp), INTENT(IN) :: cutoff REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: r4r2 - REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: c6, dc6dcn, dc6dq + REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: gwvec, gwdcn, gwdq + REAL(KIND=dp), DIMENSION(:, :, :, :), INTENT(IN) :: c6ref + INTEGER, DIMENSION(:), INTENT(IN) :: mrefs REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: energies, dEdcn, dEdq LOGICAL, INTENT(IN) :: calculate_forces REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: gradient, stress INTEGER :: iatom, ikind, jatom, jkind, mepos, num_pe - REAL(KINd=dp) :: a1, a2, c6ij, d6, d8, dE, dr, dr2, & + REAL(KINd=dp) :: a1, a2, c6ij, cutoff2, d6, d8, dE, dr2, & edisp, fac, gdisp, r0ij, rrij, s6, s8, & t6, t8 + REAL(KINd=dp), DIMENSION(2) :: dcdcn, dcdq REAL(KINd=dp), DIMENSION(3) :: dG, rij REAL(KINd=dp), DIMENSION(3, 3) :: dS TYPE(neighbor_list_iterator_p_type), & @@ -364,12 +637,11 @@ SUBROUTINE dispersion_2b(qs_env, dispersion_env, cutoff, r4r2, & TYPE(neighbor_list_set_p_type), DIMENSION(:), & POINTER :: sab_vdw - MARK_USED(qs_env) - a1 = dispersion_env%a1 a2 = dispersion_env%a2 s6 = dispersion_env%s6 s8 = dispersion_env%s8 + cutoff2 = cutoff*cutoff sab_vdw => dispersion_env%sab_vdw @@ -382,11 +654,15 @@ SUBROUTINE dispersion_2b(qs_env, dispersion_env, cutoff, r4r2, & iatom=iatom, jatom=jatom, r=rij) ! vdW potential dr2 = SUM(rij(:)**2) - dr = SQRT(dr2) - IF (dr <= cutoff .AND. dr > 0.001_dp) THEN + IF (dr2 <= cutoff2 .AND. dr2 > 0.0000001_dp) THEN rrij = 3._dp*r4r2(ikind)*r4r2(jkind) r0ij = a1*SQRT(rrij) + a2 - c6ij = c6(jatom, iatom) + IF (calculate_forces) THEN + CALL get_c6derivs(c6ij, dcdcn, dcdq, iatom, jatom, ikind, jkind, & + gwvec, gwdcn, gwdq, c6ref, mrefs) + ELSE + CALL get_c6value(c6ij, iatom, jatom, ikind, jkind, gwvec, c6ref, mrefs) + END IF fac = 1._dp IF (iatom == jatom) fac = 0.5_dp t6 = 1.0_dp/(dr2**3 + r0ij**6) @@ -405,11 +681,11 @@ SUBROUTINE dispersion_2b(qs_env, dispersion_env, cutoff, r4r2, & gradient(:, iatom) = gradient(:, iatom) - dG gradient(:, jatom) = gradient(:, jatom) + dG dS(:, :) = SPREAD(dG, 1, 3)*SPREAD(rij, 2, 3) - dEdcn(iatom) = dEdcn(iatom) - dc6dcn(iatom, jatom)*edisp - dEdq(iatom) = dEdq(iatom) - dc6dq(iatom, jatom)*edisp - dEdcn(jatom) = dEdcn(jatom) - dc6dcn(jatom, iatom)*edisp - dEdq(jatom) = dEdq(jatom) - dc6dq(jatom, iatom)*edisp - stress(:, :) = stress + dS + stress(:, :) = stress(:, :) + dS(:, :) + dEdcn(iatom) = dEdcn(iatom) - dcdcn(1)*edisp + dEdq(iatom) = dEdq(iatom) - dcdq(1)*edisp + dEdcn(jatom) = dEdcn(jatom) - dcdcn(2)*edisp + dEdq(jatom) = dEdq(jatom) - dcdq(2)*edisp END IF END IF END DO @@ -422,11 +698,14 @@ END SUBROUTINE dispersion_2b !> \brief ... !> \param qs_env ... !> \param dispersion_env ... +!> \param tvec ... !> \param cutoff ... !> \param r4r2 ... -!> \param c6 ... -!> \param dc6dcn ... -!> \param dc6dq ... +!> \param gwvec ... +!> \param gwdcn ... +!> \param gwdq ... +!> \param c6ref ... +!> \param mrefs ... !> \param energies ... !> \param dEdcn ... !> \param dEdq ... @@ -434,32 +713,35 @@ END SUBROUTINE dispersion_2b !> \param gradient ... !> \param stress ... ! ************************************************************************************************** - SUBROUTINE dispersion_3b(qs_env, dispersion_env, cutoff, r4r2, & - c6, dc6dcn, dc6dq, energies, dEdcn, dEdq, & + SUBROUTINE dispersion_3b(qs_env, dispersion_env, tvec, cutoff, r4r2, & + gwvec, gwdcn, gwdq, c6ref, mrefs, & + energies, dEdcn, dEdq, & calculate_forces, gradient, stress) TYPE(qs_environment_type), POINTER :: qs_env TYPE(qs_dispersion_type), POINTER :: dispersion_env + REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: tvec REAL(KIND=dp), INTENT(IN) :: cutoff REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: r4r2 - REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: c6, dc6dcn, dc6dq + REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: gwvec, gwdcn, gwdq + REAL(KIND=dp), DIMENSION(:, :, :, :), INTENT(IN) :: c6ref + INTEGER, DIMENSION(:), INTENT(IN) :: mrefs REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: energies, dEdcn, dEdq LOGICAL, INTENT(IN) :: calculate_forces REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: gradient, stress - INTEGER :: hashb, hashc, iatom, icx, icy, icz, & - ikind, jatom, jkind, katom, kkind, & - kstart, mepos, natom, num_pe + INTEGER :: iatom, ikind, jatom, jkind, katom, & + kkind, ktr, mepos, natom, num_pe INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of - INTEGER, DIMENSION(3) :: cell_b, cell_c, ncell, periodic - LOGICAL :: is000 + INTEGER, DIMENSION(3) :: cell_b REAL(KINd=dp) :: a1, a2, alp, ang, c6ij, c6ik, c6jk, c9, & - cutoff2, dang, dE, dfdmp, fac, fac0, & - fdmp, r0, r0ij, r0ik, r0jk, r1, r2, & - r2ij, r2ik, r2jk, r3, r5, rr, s6, s8, & - s9 + cutoff2, dang, dE, dfdmp, fac, fdmp, & + r0, r0ij, r0ik, r0jk, r1, r2, r2ij, & + r2ik, r2jk, r3, r5, rr, s6, s8, s9 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rcpbc - REAL(KINd=dp), DIMENSION(3) :: dGij, dGik, dGjk, ra, rb, rb0, rc, rc0, & - rij, sab_max, vij, vik, vjk + REAL(KINd=dp), DIMENSION(2) :: dc6dcnij, dc6dcnik, dc6dcnjk, dc6dqij, & + dc6dqik, dc6dqjk + REAL(KINd=dp), DIMENSION(3) :: dGij, dGik, dGjk, ra, rb, rb0, rij, vij, & + vik, vjk REAL(KINd=dp), DIMENSION(3, 3) :: dS TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set TYPE(cell_type), POINTER :: cell @@ -486,11 +768,6 @@ SUBROUTINE dispersion_3b(qs_env, dispersion_env, cutoff, r4r2, & alp = dispersion_env%alp cutoff2 = cutoff**2 - CALL get_cell(cell=cell, periodic=periodic) - sab_max(1) = cutoff/plane_distance(1, 0, 0, cell) - sab_max(2) = cutoff/plane_distance(0, 1, 0, cell) - sab_max(3) = cutoff/plane_distance(0, 0, 1, cell) - ncell(:) = (INT(sab_max(:)) + 1)*periodic(:) sab_vdw => dispersion_env%sab_vdw @@ -502,132 +779,109 @@ SUBROUTINE dispersion_3b(qs_env, dispersion_env, cutoff, r4r2, & CALL get_iterator_info(nl_iterator, mepos=mepos, ikind=ikind, jkind=jkind, iatom=iatom, jatom=jatom, r=rij) r2ij = SUM(rij(:)**2) - c6ij = c6(jatom, iatom) + IF (calculate_forces) THEN + CALL get_c6derivs(c6ij, dc6dcnij, dc6dqij, iatom, jatom, ikind, jkind, & + gwvec, gwdcn, gwdq, c6ref, mrefs) + ELSE + CALL get_c6value(c6ij, iatom, jatom, ikind, jkind, gwvec, c6ref, mrefs) + END IF r0ij = a1*SQRT(3._dp*r4r2(jkind)*r4r2(ikind)) + a2 IF (r2ij <= cutoff2 .AND. r2ij > EPSILON(1._dp)) THEN CALL get_iterator_info(nl_iterator, cell=cell_b) - hashb = cellhash(cell_b, ncell) - is000 = (ALL(cell_b == 0)) rb0(:) = MATMUL(cell%hmat, cell_b) - ra(:) = pbc(particle_set(iatom)%r(:), cell) - rb(:) = pbc(particle_set(jatom)%r(:), cell) + rb0 - DO icx = -ncell(1), ncell(1) - DO icy = -ncell(2), ncell(2) - DO icz = -ncell(3), ncell(3) - cell_c(1) = icx - cell_c(2) = icy - cell_c(3) = icz - hashc = cellhash(cell_c, ncell) - IF (is000 .AND. (ALL(cell_c == 0))) THEN - ! CASE 1: all atoms in (000), use only ordered triples - kstart = MAX(jatom + 1, iatom + 1) - fac0 = 1.0_dp - ELSE IF (is000) THEN - ! CASE 2: AB in (000), C in other cell - ! This case covers also all instances with BC in same - ! cell not (000) - kstart = 1 - fac0 = 1.0_dp - ELSE - ! These are case 2 again, cycle - IF (hashc == hashb) CYCLE - IF (ALL(cell_c == 0)) CYCLE - ! CASE 3: A in (000) and B and C in different cells - kstart = 1 - fac0 = 1.0_dp/3.0_dp - END IF - ! - rc0 = MATMUL(cell%hmat, cell_c) - ! - DO katom = kstart, natom - kkind = kind_of(katom) - c6ik = c6(katom, iatom) - c6jk = c6(katom, jatom) - c9 = -s9*SQRT(ABS(c6ij*c6ik*c6jk)) - r0ik = a1*SQRT(3._dp*r4r2(kkind)*r4r2(ikind)) + a2 - r0jk = a1*SQRT(3._dp*r4r2(kkind)*r4r2(jkind)) + a2 - r0 = r0ij*r0ik*r0jk - rc(:) = rcpbc(:, katom) + rc0(:) - r2jk = SUM((rb - rc)**2) - IF (r2jk >= cutoff2 .OR. r2jk < EPSILON(1._dp)) CYCLE - r2ik = SUM((rc - ra)**2) - IF (r2ik >= cutoff2 .OR. r2ik < EPSILON(1._dp)) CYCLE - r2 = r2ij*r2jk*r2ik - r1 = SQRT(r2) - r3 = r2*r1 - r5 = r3*r2 - fdmp = 1.0_dp/(1.0_dp + 6.0_dp*(r0/r1)**(alp/3.0_dp)) - ang = 0.375_dp*(r2ij + r2jk - r2ik)*(r2ij - r2jk + r2ik)* & - (-r2ij + r2jk + r2ik)/r5 + 1.0_dp/r3 - - ! avoid double counting! - fac = 1._dp - IF (iatom == jatom .OR. iatom == katom .OR. jatom == katom) fac = 0.5_dp - IF (iatom == jatom .AND. iatom == katom) fac = 1._dp/3._dp - fac = fac*fac0 - - rr = ang*fdmp - dE = rr*c9*fac - energies(iatom) = energies(iatom) - dE/3._dp - energies(jatom) = energies(jatom) - dE/3._dp - energies(katom) = energies(katom) - dE/3._dp - - IF (calculate_forces) THEN - vij = rb - ra - vjk = rc - rb - vik = rc - ra - - dfdmp = -2.0_dp*alp*(r0/r1)**(alp/3.0_dp)*fdmp**2 - - ! d/drij - dang = -0.375_dp*(r2ij**3 + r2ij**2*(r2jk + r2ik) & - + r2ij*(3.0_dp*r2jk**2 + 2.0_dp*r2jk*r2ik & - + 3.0_dp*r2ik**2) & - - 5.0_dp*(r2jk - r2ik)**2*(r2jk + r2ik))/r5 - dGij(:) = c9*(-dang*fdmp + ang*dfdmp)/r2ij*vij - - ! d/drik - dang = -0.375_dp*(r2ik**3 + r2ik**2*(r2jk + r2ij) & - + r2ik*(3.0_dp*r2jk**2 + 2.0_dp*r2jk*r2ij & - + 3.0_dp*r2ij**2) & - - 5.0_dp*(r2jk - r2ij)**2*(r2jk + r2ij))/r5 - dGik(:) = c9*(-dang*fdmp + ang*dfdmp)/r2ik*vik - - ! d/drjk - dang = -0.375_dp*(r2jk**3 + r2jk**2*(r2ik + r2ij) & - + r2jk*(3.0_dp*r2ik**2 + 2.0_dp*r2ik*r2ij & - + 3.0_dp*r2ij**2) & - - 5.0_dp*(r2ik - r2ij)**2*(r2ik + r2ij))/r5 - dGjk(:) = c9*(-dang*fdmp + ang*dfdmp)/r2jk*vjk - - gradient(:, iatom) = gradient(:, iatom) - dGij - dGik - gradient(:, jatom) = gradient(:, jatom) + dGij - dGjk - gradient(:, katom) = gradient(:, katom) + dGik + dGjk - - dS(:, :) = SPREAD(dGij, 1, 3)*SPREAD(vij, 2, 3) & - + SPREAD(dGik, 1, 3)*SPREAD(vik, 2, 3) & - + SPREAD(dGjk, 1, 3)*SPREAD(vjk, 2, 3) - - stress(:, :) = stress + dS*fac - - dEdcn(iatom) = dEdcn(iatom) - dE*0.5_dp & - & *(dc6dcn(iatom, jatom)/c6ij + dc6dcn(iatom, katom)/c6ik) - dEdcn(jatom) = dEdcn(jatom) - dE*0.5_dp & - & *(dc6dcn(jatom, iatom)/c6ij + dc6dcn(jatom, katom)/c6jk) - dEdcn(katom) = dEdcn(katom) - dE*0.5_dp & - & *(dc6dcn(katom, iatom)/c6ik + dc6dcn(katom, jatom)/c6jk) - - dEdq(iatom) = dEdq(iatom) - dE*0.5_dp & - & *(dc6dq(iatom, jatom)/c6ij + dc6dq(iatom, katom)/c6ik) - dEdq(jatom) = dEdq(jatom) - dE*0.5_dp & - & *(dc6dq(jatom, iatom)/c6ij + dc6dq(jatom, katom)/c6jk) - dEdq(katom) = dEdq(katom) - dE*0.5_dp & - & *(dc6dq(katom, iatom)/c6ik + dc6dq(katom, jatom)/c6jk) - - END IF - - END DO - END DO + ra(:) = rcpbc(:, iatom) + rb(:) = rcpbc(:, jatom) + rb0 + vij(:) = rb(:) - ra(:) + + DO katom = 1, MIN(iatom, jatom) + kkind = kind_of(katom) + IF (calculate_forces) THEN + CALL get_c6derivs(c6ik, dc6dcnik, dc6dqik, katom, iatom, kkind, ikind, & + gwvec, gwdcn, gwdq, c6ref, mrefs) + CALL get_c6derivs(c6jk, dc6dcnjk, dc6dqjk, katom, jatom, kkind, jkind, & + gwvec, gwdcn, gwdq, c6ref, mrefs) + ELSE + CALL get_c6value(c6ik, katom, iatom, kkind, ikind, gwvec, c6ref, mrefs) + CALL get_c6value(c6jk, katom, jatom, kkind, jkind, gwvec, c6ref, mrefs) + END IF + c9 = -s9*SQRT(ABS(c6ij*c6ik*c6jk)) + r0ik = a1*SQRT(3._dp*r4r2(kkind)*r4r2(ikind)) + a2 + r0jk = a1*SQRT(3._dp*r4r2(kkind)*r4r2(jkind)) + a2 + r0 = r0ij*r0ik*r0jk + fac = triple_scale(iatom, jatom, katom) + DO ktr = 1, SIZE(tvec, 2) + vik(:) = rcpbc(:, katom) + tvec(:, ktr) - rcpbc(:, iatom) + r2ik = vik(1)*vik(1) + vik(2)*vik(2) + vik(3)*vik(3) + IF (r2ik > cutoff2 .OR. r2ik < EPSILON(1.0_dp)) CYCLE + vjk(:) = rcpbc(:, katom) + tvec(:, ktr) - rb(:) + r2jk = vjk(1)*vjk(1) + vjk(2)*vjk(2) + vjk(3)*vjk(3) + IF (r2jk > cutoff2 .OR. r2jk < EPSILON(1.0_dp)) CYCLE + r2 = r2ij*r2ik*r2jk + r1 = SQRT(r2) + r3 = r2*r1 + r5 = r3*r2 + + fdmp = 1.0_dp/(1.0_dp + 6.0_dp*(r0/r1)**(alp/3.0_dp)) + ang = 0.375_dp*(r2ij + r2jk - r2ik)*(r2ij - r2jk + r2ik)* & + (-r2ij + r2jk + r2ik)/r5 + 1.0_dp/r3 + + rr = ang*fdmp + dE = rr*c9*fac + energies(iatom) = energies(iatom) - dE/3._dp + energies(jatom) = energies(jatom) - dE/3._dp + energies(katom) = energies(katom) - dE/3._dp + + IF (calculate_forces) THEN + + dfdmp = -2.0_dp*alp*(r0/r1)**(alp/3.0_dp)*fdmp**2 + + ! d/drij + dang = -0.375_dp*(r2ij**3 + r2ij**2*(r2jk + r2ik) & + + r2ij*(3.0_dp*r2jk**2 + 2.0_dp*r2jk*r2ik & + + 3.0_dp*r2ik**2) & + - 5.0_dp*(r2jk - r2ik)**2*(r2jk + r2ik))/r5 + dGij(:) = c9*(-dang*fdmp + ang*dfdmp)/r2ij*vij + + ! d/drik + dang = -0.375_dp*(r2ik**3 + r2ik**2*(r2jk + r2ij) & + + r2ik*(3.0_dp*r2jk**2 + 2.0_dp*r2jk*r2ij & + + 3.0_dp*r2ij**2) & + - 5.0_dp*(r2jk - r2ij)**2*(r2jk + r2ij))/r5 + dGik(:) = c9*(-dang*fdmp + ang*dfdmp)/r2ik*vik + + ! d/drjk + dang = -0.375_dp*(r2jk**3 + r2jk**2*(r2ik + r2ij) & + + r2jk*(3.0_dp*r2ik**2 + 2.0_dp*r2ik*r2ij & + + 3.0_dp*r2ij**2) & + - 5.0_dp*(r2ik - r2ij)**2*(r2ik + r2ij))/r5 + dGjk(:) = c9*(-dang*fdmp + ang*dfdmp)/r2jk*vjk + + gradient(:, iatom) = gradient(:, iatom) - dGij - dGik + gradient(:, jatom) = gradient(:, jatom) + dGij - dGjk + gradient(:, katom) = gradient(:, katom) + dGik + dGjk + + dS(:, :) = SPREAD(dGij, 1, 3)*SPREAD(vij, 2, 3) & + + SPREAD(dGik, 1, 3)*SPREAD(vik, 2, 3) & + + SPREAD(dGjk, 1, 3)*SPREAD(vjk, 2, 3) + + stress(:, :) = stress + dS*fac + + dEdcn(iatom) = dEdcn(iatom) - dE*0.5_dp & + *(dc6dcnij(1)/c6ij + dc6dcnik(2)/c6ik) + dEdcn(jatom) = dEdcn(jatom) - dE*0.5_dp & + *(dc6dcnij(2)/c6ij + dc6dcnjk(2)/c6jk) + dEdcn(katom) = dEdcn(katom) - dE*0.5_dp & + *(dc6dcnik(1)/c6ik + dc6dcnjk(1)/c6jk) + + dEdq(iatom) = dEdq(iatom) - dE*0.5_dp & + *(dc6dqij(1)/c6ij + dc6dqik(2)/c6ik) + dEdq(jatom) = dEdq(jatom) - dE*0.5_dp & + *(dc6dqij(2)/c6ij + dc6dqjk(2)/c6jk) + dEdq(katom) = dEdq(katom) - dE*0.5_dp & + *(dc6dqik(1)/c6ik + dc6dqjk(1)/c6jk) + + END IF + END DO END DO END IF @@ -639,4 +893,243 @@ SUBROUTINE dispersion_3b(qs_env, dispersion_env, cutoff, r4r2, & END SUBROUTINE dispersion_3b +! ************************************************************************************************** +!> \brief ... +!> \param ii ... +!> \param jj ... +!> \param kk ... +!> \return ... +! ************************************************************************************************** + FUNCTION triple_scale(ii, jj, kk) RESULT(triple) + INTEGER, INTENT(IN) :: ii, jj, kk + REAL(KIND=dp) :: triple + + IF (ii == jj) THEN + IF (ii == kk) THEN + ! ii'i" -> 1/6 + triple = 1.0_dp/6.0_dp + ELSE + ! ii'j -> 1/2 + triple = 0.5_dp + END IF + ELSE + IF (ii /= kk .AND. jj /= kk) THEN + ! ijk -> 1 (full) + triple = 1.0_dp + ELSE + ! ijj' and iji' -> 1/2 + triple = 0.5_dp + END IF + END IF + + END FUNCTION triple_scale + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param dEdcn ... +!> \param dcnum ... +!> \param gradient ... +!> \param stress ... +! ************************************************************************************************** + SUBROUTINE dEdcn_force(qs_env, dEdcn, dcnum, gradient, stress) + TYPE(qs_environment_type), POINTER :: qs_env + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: dEdcn + TYPE(dcnum_type), DIMENSION(:), INTENT(IN) :: dcnum + REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: gradient + REAL(KIND=dp), DIMENSION(3, 3), INTENT(INOUT) :: stress + + CHARACTER(len=*), PARAMETER :: routineN = 'dEdcn_force' + + INTEGER :: handle, i, ia, iatom, ikind, katom, & + natom, nkind + LOGICAL :: use_virial + REAL(KIND=dp) :: drk + REAL(KIND=dp), DIMENSION(3) :: fdik, rik + TYPE(distribution_1d_type), POINTER :: local_particles + TYPE(virial_type), POINTER :: virial + + CALL timeset(routineN, handle) + + CALL get_qs_env(qs_env, nkind=nkind, natom=natom, & + local_particles=local_particles, & + virial=virial) + use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer) + + DO ikind = 1, nkind + DO ia = 1, local_particles%n_el(ikind) + iatom = local_particles%list(ikind)%array(ia) + DO i = 1, dcnum(iatom)%neighbors + katom = dcnum(iatom)%nlist(i) + rik = dcnum(iatom)%rik(:, i) + drk = SQRT(SUM(rik(:)**2)) + fdik(:) = -(dEdcn(iatom) + dEdcn(katom))*dcnum(iatom)%dvals(i)*rik(:)/drk + gradient(:, iatom) = gradient(:, iatom) + fdik(:) + IF (use_virial) THEN + CALL virial_pair_force(stress, -0.5_dp, fdik, rik) + END IF + END DO + END DO + END DO + + CALL timestop(handle) + + END SUBROUTINE dEdcn_force + +! ************************************************************************************************** +!> \brief ... +!> \param c6ij ... +!> \param ia ... +!> \param ja ... +!> \param ik ... +!> \param jk ... +!> \param gwvec ... +!> \param c6ref ... +!> \param mrefs ... +! ************************************************************************************************** + SUBROUTINE get_c6value(c6ij, ia, ja, ik, jk, gwvec, c6ref, mrefs) + REAL(KIND=dp), INTENT(OUT) :: c6ij + INTEGER, INTENT(IN) :: ia, ja, ik, jk + REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: gwvec + REAL(KIND=dp), DIMENSION(:, :, :, :), INTENT(IN) :: c6ref + INTEGER, DIMENSION(:), INTENT(IN) :: mrefs + + INTEGER :: iref, jref + REAL(KIND=dp) :: refc6 + + c6ij = 0.0_dp + DO jref = 1, mrefs(jk) + DO iref = 1, mrefs(ik) + refc6 = c6ref(iref, jref, ik, jk) + c6ij = c6ij + gwvec(iref, ia)*gwvec(jref, ja)*refc6 + END DO + END DO + + END SUBROUTINE get_c6value + +! ************************************************************************************************** +!> \brief ... +!> \param c6ij ... +!> \param dc6dcn ... +!> \param dc6dq ... +!> \param ia ... +!> \param ja ... +!> \param ik ... +!> \param jk ... +!> \param gwvec ... +!> \param gwdcn ... +!> \param gwdq ... +!> \param c6ref ... +!> \param mrefs ... +! ************************************************************************************************** + SUBROUTINE get_c6derivs(c6ij, dc6dcn, dc6dq, ia, ja, ik, jk, & + gwvec, gwdcn, gwdq, c6ref, mrefs) + REAL(KIND=dp), INTENT(OUT) :: c6ij + REAL(KIND=dp), DIMENSION(2), INTENT(OUT) :: dc6dcn, dc6dq + INTEGER, INTENT(IN) :: ia, ja, ik, jk + REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: gwvec, gwdcn, gwdq + REAL(KIND=dp), DIMENSION(:, :, :, :), INTENT(IN) :: c6ref + INTEGER, DIMENSION(:), INTENT(IN) :: mrefs + + INTEGER :: iref, jref + REAL(KIND=dp) :: refc6 + + c6ij = 0.0_dp + dc6dcn = 0.0_dp + dc6dq = 0.0_dp + DO jref = 1, mrefs(jk) + DO iref = 1, mrefs(ik) + refc6 = c6ref(iref, jref, ik, jk) + c6ij = c6ij + gwvec(iref, ia)*gwvec(jref, ja)*refc6 + dc6dcn(1) = dc6dcn(1) + gwdcn(iref, ia)*gwvec(jref, ja)*refc6 + dc6dcn(2) = dc6dcn(2) + gwvec(iref, ia)*gwdcn(jref, ja)*refc6 + dc6dq(1) = dc6dq(1) + gwdq(iref, ia)*gwvec(jref, ja)*refc6 + dc6dq(2) = dc6dq(2) + gwvec(iref, ia)*gwdq(jref, ja)*refc6 + END DO + END DO + + END SUBROUTINE get_c6derivs + +! ************************************************************************************************** +!> \brief ... +!> \param ga ... +!> \param gd ... +!> \param ev1 ... +!> \param ev2 ... +!> \param ev3 ... +!> \param ev4 ... +! ************************************************************************************************** + SUBROUTINE gerror(ga, gd, ev1, ev2, ev3, ev4) + REAL(KIND=dp), DIMENSION(:, :) :: ga, gd + REAL(KIND=dp), INTENT(OUT) :: ev1, ev2, ev3, ev4 + + INTEGER :: na, np(2) + + na = SIZE(ga, 2) + ev1 = SQRT(SUM((gd - ga)**2)/na) + ev2 = ev1/SQRT(SUM(gd**2)/na)*100._dp + np = MAXLOC(ABS(gd - ga)) + ev3 = ABS(gd(np(1), np(2)) - ga(np(1), np(2))) + ev4 = ABS(gd(np(1), np(2))) + IF (ev4 > 1.E-6) THEN + ev4 = ev3/ev4*100._dp + ELSE + ev4 = 100.0_dp + END IF + + END SUBROUTINE gerror + +! ************************************************************************************************** +!> \brief ... +!> \param sa ... +!> \param sd ... +!> \param ev1 ... +!> \param ev2 ... +! ************************************************************************************************** + SUBROUTINE serror(sa, sd, ev1, ev2) + REAL(KIND=dp), DIMENSION(3, 3) :: sa, sd + REAL(KIND=dp), INTENT(OUT) :: ev1, ev2 + + INTEGER :: i, j + REAL(KIND=dp) :: rel + + ev1 = MAXVAL(ABS(sd - sa)) + ev2 = 0.0_dp + DO i = 1, 3 + DO j = 1, 3 + IF (ABS(sd(i, j)) > 1.E-6_dp) THEN + rel = ABS(sd(i, j) - sa(i, j))/ABS(sd(i, j))*100._dp + ev2 = MAX(ev2, rel) + END IF + END DO + END DO + + END SUBROUTINE serror + +! ************************************************************************************************** +!> \brief ... +!> \param va ... +!> \param vd ... +!> \param ev1 ... +!> \param ev2 ... +! ************************************************************************************************** + SUBROUTINE verror(va, vd, ev1, ev2) + REAL(KIND=dp), DIMENSION(:) :: va, vd + REAL(KIND=dp), INTENT(OUT) :: ev1, ev2 + + INTEGER :: i, na + REAL(KIND=dp) :: rel + + na = SIZE(va) + ev1 = MAXVAL(ABS(vd - va)) + ev2 = 0.0_dp + DO i = 1, na + IF (ABS(vd(i)) > 1.E-8_dp) THEN + rel = ABS(vd(i) - va(i))/ABS(vd(i))*100._dp + ev2 = MAX(ev2, rel) + END IF + END DO + + END SUBROUTINE verror + END MODULE qs_dispersion_d4 diff --git a/src/qs_dispersion_pairpot.F b/src/qs_dispersion_pairpot.F index e5b1e022b6..252f5f18ae 100644 --- a/src/qs_dispersion_pairpot.F +++ b/src/qs_dispersion_pairpot.F @@ -14,7 +14,8 @@ MODULE qs_dispersion_pairpot USE atomic_kind_types, ONLY: atomic_kind_type,& get_atomic_kind,& get_atomic_kind_set - USE atprop_types, ONLY: atprop_type + USE atprop_types, ONLY: atprop_array_init,& + atprop_type USE bibliography, ONLY: Caldeweyher2017,& Caldeweyher2019,& Caldeweyher2020,& @@ -25,6 +26,7 @@ MODULE qs_dispersion_pairpot grimme2011 USE cell_types, ONLY: cell_type USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_io_unit,& cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr @@ -33,12 +35,14 @@ MODULE qs_dispersion_pairpot USE cp_parser_types, ONLY: cp_parser_type,& parser_create,& parser_release + USE eeq_input, ONLY: read_eeq_param USE input_constants, ONLY: vdw_pairpot_dftd2,& vdw_pairpot_dftd3,& vdw_pairpot_dftd3bj,& vdw_pairpot_dftd4,& xc_vdw_fun_pairpot - USE input_section_types, ONLY: section_vals_type,& + USE input_section_types, ONLY: section_vals_get_subs_vals,& + section_vals_type,& section_vals_val_get USE kinds, ONLY: default_string_length,& dp @@ -46,8 +50,11 @@ MODULE qs_dispersion_pairpot USE physcon, ONLY: bohr,& kcalmol,& kjmol - USE qs_dispersion_cnum, ONLY: setcn,& - setr0ab + USE qs_dispersion_cnum, ONLY: get_cn_radius,& + setcn,& + seten,& + setr0ab,& + setrcov USE qs_dispersion_d2, ONLY: calculate_dispersion_d2_pairpot,& dftd2_param USE qs_dispersion_d3, ONLY: calculate_dispersion_d3_pairpot,& @@ -107,6 +114,7 @@ SUBROUTINE qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_e LOGICAL :: at_end, explicit, found, is_available REAL(KIND=dp) :: dum TYPE(qs_atom_dispersion_type), POINTER :: disp + TYPE(section_vals_type), POINTER :: eeq_section CALL timeset(routineN, handle) @@ -202,6 +210,7 @@ SUBROUTINE qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_e ALLOCATE (dispersion_env%c6ab(max_elem, max_elem, maxc, maxc, 3)) ALLOCATE (dispersion_env%r0ab(max_elem, max_elem)) ALLOCATE (dispersion_env%rcov(max_elem)) + ALLOCATE (dispersion_env%eneg(max_elem)) ALLOCATE (dispersion_env%r2r4(max_elem)) ALLOCATE (dispersion_env%cn(max_elem)) @@ -209,6 +218,8 @@ SUBROUTINE qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_e filename = dispersion_env%parameter_file_name CALL dftd3_c6_param(dispersion_env%c6ab, dispersion_env%maxci, filename, para_env) CALL setr0ab(dispersion_env%r0ab, dispersion_env%rcov, dispersion_env%r2r4) + ! Electronegativity + CALL seten(dispersion_env%eneg) ! the default coordination numbers CALL setcn(dispersion_env%cn) ! scale r4/r2 values of the atoms by sqrt(Z) @@ -314,6 +325,34 @@ SUBROUTINE qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_e disp%defined = .TRUE. CALL set_qs_kind(qs_kind_set(ikind), dispersion=disp) END DO + ! maybe needed in cnumber calculations + max_elem = 94 + maxc = 5 + dispersion_env%max_elem = max_elem + dispersion_env%maxc = maxc + ALLOCATE (dispersion_env%maxci(max_elem)) + ALLOCATE (dispersion_env%rcov(max_elem)) + ALLOCATE (dispersion_env%eneg(max_elem)) + ALLOCATE (dispersion_env%cn(max_elem)) + ! the default covalent radii + CALL setrcov(dispersion_env%rcov) + ! the default coordination numbers + CALL setcn(dispersion_env%cn) + ! Electronegativity + CALL seten(dispersion_env%eneg) + ! parameters + dispersion_env%k1 = 16.0_dp + dispersion_env%k2 = 4._dp/3._dp + dispersion_env%k3 = -4._dp + dispersion_env%rcov = dispersion_env%k2*dispersion_env%rcov*bohr + dispersion_env%alp = 14._dp + ! + dispersion_env%cnfun = 3 + dispersion_env%rc_cn = get_cn_radius(dispersion_env) + IF (PRESENT(pp_section)) THEN + eeq_section => section_vals_get_subs_vals(pp_section, "EEQ") + CALL read_eeq_param(eeq_section, dispersion_env%eeq_sparam) + END IF END SELECT END SELECT @@ -339,15 +378,14 @@ SUBROUTINE calculate_dispersion_pairpot(qs_env, dispersion_env, energy, calculat CHARACTER(LEN=*), PARAMETER :: routineN = 'calculate_dispersion_pairpot' - INTEGER :: atom_a, handle, iatom, ikind, natom, & + INTEGER :: atom_a, handle, iatom, ikind, iw, natom, & nkind, unit_nr INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of - LOGICAL :: atenergy, atex, atstress, debugall, & - use_virial + LOGICAL :: atenergy, atex, debugall, use_virial REAL(KIND=dp) :: evdw, gnorm + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: atomic_energy REAL(KIND=dp), DIMENSION(3) :: fdij REAL(KIND=dp), DIMENSION(3, 3) :: dvirial, pv_loc, pv_virial_thread - REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: atstr TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set TYPE(atprop_type), POINTER :: atprop TYPE(cell_type), POINTER :: cell @@ -384,8 +422,6 @@ SUBROUTINE calculate_dispersion_pairpot(qs_env, dispersion_env, energy, calculat ! atomic energy and stress arrays atenergy = atprop%energy - atstress = atprop%stress - atstr => atprop%atstress ! external atomic energy atex = .FALSE. IF (PRESENT(atevdw)) THEN @@ -429,15 +465,6 @@ SUBROUTINE calculate_dispersion_pairpot(qs_env, dispersion_env, energy, calculat CALL calculate_dispersion_d3_pairpot(qs_env, dispersion_env, evdw, calculate_forces, & unit_nr, atevdw) ELSEIF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN - IF (atenergy) THEN - CPABORT("Atomic energy with DFTD4 not implemented") - END IF - IF (atex) THEN - CPABORT("Atomic energy with DFTD4 not implemented") - END IF - IF (atstress) THEN - CPABORT("Atomic stress with DFTD4 not implemented") - END IF IF (dispersion_env%lrc) THEN CPABORT("Long range correction with DFTD4 not implemented") END IF @@ -448,7 +475,27 @@ SUBROUTINE calculate_dispersion_pairpot(qs_env, dispersion_env, energy, calculat CPABORT("Molecular approximation with DFTD4 not implemented") END IF ! - CALL calculate_dispersion_d4_pairpot(qs_env, dispersion_env, evdw, calculate_forces, unit_nr) + iw = -1 + IF (dispersion_env%verbose) iw = cp_logger_get_default_io_unit(logger) + ! + IF (atenergy .OR. atex) THEN + ALLOCATE (atomic_energy(natom)) + CALL calculate_dispersion_d4_pairpot(qs_env, dispersion_env, evdw, calculate_forces, & + iw, atomic_energy=atomic_energy) + ELSE + CALL calculate_dispersion_d4_pairpot(qs_env, dispersion_env, evdw, calculate_forces, iw) + END IF + ! + IF (atex) THEN + atevdw(1:natom) = atomic_energy(1:natom) + END IF + IF (atenergy) THEN + CALL atprop_array_init(atprop%atevdw, natom) + atprop%atevdw(1:natom) = atomic_energy(1:natom) + END IF + IF (atenergy .OR. atex) THEN + DEALLOCATE (atomic_energy) + END IF END IF ! set dispersion energy diff --git a/src/qs_dispersion_types.F b/src/qs_dispersion_types.F index fa7627288c..c2667fe21f 100644 --- a/src/qs_dispersion_types.F +++ b/src/qs_dispersion_types.F @@ -11,6 +11,7 @@ ! ************************************************************************************************** MODULE qs_dispersion_types + USE eeq_input, ONLY: eeq_solver_type USE input_section_types, ONLY: section_vals_type USE kinds, ONLY: default_string_length,& dp @@ -33,7 +34,7 @@ MODULE qs_dispersion_types INTEGER :: TYPE = -1 INTEGER :: pp_type = -1 INTEGER :: nl_type = -1 - CHARACTER(LEN=default_string_length) :: ref_functional = "" + CHARACTER(LEN=default_string_length) :: ref_functional = "" REAL(KIND=dp) :: scaling = -1.0_dp REAL(KIND=dp) :: rc_disp = -1.0_dp REAL(KIND=dp) :: rc_d4 = -1.0_dp @@ -41,12 +42,13 @@ MODULE qs_dispersion_types REAL(KIND=dp) :: exp_pre = -1.0_dp TYPE(section_vals_type), POINTER :: dftd_section => NULL() LOGICAL :: verbose = .FALSE. !extended output - CHARACTER(LEN=default_string_length) :: parameter_file_name = "" - CHARACTER(LEN=default_string_length) :: kernel_file_name = "" + CHARACTER(LEN=default_string_length) :: parameter_file_name = "" + CHARACTER(LEN=default_string_length) :: kernel_file_name = "" !charges LOGICAL :: ext_charges = .FALSE. - REAL(KIND=dp), DIMENSION(:), POINTER :: charges => NULL() !charges for D4 - REAL(KIND=dp), DIMENSION(:), POINTER :: dcharges => NULL() !derivatives of D4 energy wrt charges + REAL(KIND=dp), DIMENSION(:), POINTER :: charges => NULL() !charges for D4 + REAL(KIND=dp), DIMENSION(:), POINTER :: dcharges => NULL() !derivatives of D4 energy wrt charges + TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver !DFT-D3 global parameters INTEGER :: max_elem = -1 !elements parametrized INTEGER :: maxc = -1 !max coordination number references per element @@ -56,6 +58,7 @@ MODULE qs_dispersion_types REAL(KIND=dp) :: a1 = -1.0_dp, a2 = -1.0_dp !BJ scaling parameters REAL(KIND=dp) :: eps_cn = -1.0_dp LOGICAL :: d4_reference_code = .FALSE. !Use D4 calculation from ext. library + LOGICAL :: d4_debug = .FALSE. !Output debug information for D4 LOGICAL :: doabc = .FALSE. !neglect C9 terms LOGICAL :: c9cnst = .FALSE. !use constant c9 terms LOGICAL :: lrc = .FALSE. !calculate a long range correction @@ -63,24 +66,25 @@ MODULE qs_dispersion_types REAL(KIND=dp), DIMENSION(4) :: srb_params = -1.0_dp ! parameters for SRB (s,g,t1,t2) REAL(KIND=dp) :: s9 = -1.0_dp !scale the many-body dispersion energy (default=1.0), dftd4 TYPE(neighbor_list_set_p_type), & - DIMENSION(:), POINTER :: sab_vdw => NULL(), sab_cn => NULL() ! neighborlists for pair interactions + DIMENSION(:), POINTER :: sab_vdw => NULL(), sab_cn => NULL() ! neighborlists for pair interactions REAL(KIND=dp), DIMENSION(:, :, :, :, :), POINTER & :: c6ab => NULL() - INTEGER, DIMENSION(:), POINTER :: maxci => NULL() - REAL(KIND=dp), DIMENSION(:, :), POINTER :: r0ab => NULL() - REAL(KIND=dp), DIMENSION(:), POINTER :: rcov => NULL() !covalent radii - REAL(KIND=dp), DIMENSION(:), POINTER :: r2r4 => NULL() !atomic / values - REAL(KIND=dp), DIMENSION(:), POINTER :: cn => NULL() !coordination numbers (defaults) - TYPE(cn_kind_list), DIMENSION(:), POINTER & - :: cnkind => NULL() - TYPE(cn_atom_list), DIMENSION(:), POINTER & - :: cnlist => NULL() + INTEGER, DIMENSION(:), POINTER :: maxci => NULL() + REAL(KIND=dp), DIMENSION(:, :), POINTER :: r0ab => NULL() + REAL(KIND=dp), DIMENSION(:), POINTER :: rcov => NULL() !covalent radii + REAL(KIND=dp), DIMENSION(:), POINTER :: eneg => NULL() !electronegativity + REAL(KIND=dp), DIMENSION(:), POINTER :: r2r4 => NULL() !atomic / values + INTEGER :: cnfun = 1 ! CN function to be used + REAL(KIND=dp), DIMENSION(:), POINTER :: cn => NULL() + TYPE(cn_kind_list), DIMENSION(:), POINTER :: cnkind => NULL() + TYPE(cn_atom_list), DIMENSION(:), POINTER :: cnlist => NULL() ! KG molecular corrections LOGICAL :: domol = .FALSE. REAL(KIND=dp) :: kgc8 = -1.0_dp !s8 scaling parameter !vdW-DF variables REAL(KIND=dp) :: pw_cutoff = -1.0_dp - REAL(KIND=dp) :: b_value = -1.0_dp, c_value = -1.0_dp, scale_rvv10 = -1.0_dp !parameters for the rVV10 functional + !parameters for the rVV10 functional + REAL(KIND=dp) :: b_value = -1.0_dp, c_value = -1.0_dp, scale_rvv10 = -1.0_dp INTEGER :: nqs = -1, nr_points = -1 !! The number of q points and radial points !! used in generating the kernel phi(q1*r, q2*r) @@ -141,23 +145,36 @@ SUBROUTINE qs_dispersion_release(dispersion_env) INTEGER :: i IF (ASSOCIATED(dispersion_env)) THEN + ! DFT-D3 arrays IF (ASSOCIATED(dispersion_env%maxci)) THEN - ! DFT-D3 arrays DEALLOCATE (dispersion_env%maxci) + END IF + IF (ASSOCIATED(dispersion_env%c6ab)) THEN DEALLOCATE (dispersion_env%c6ab) + END IF + IF (ASSOCIATED(dispersion_env%r0ab)) THEN DEALLOCATE (dispersion_env%r0ab) + END IF + IF (ASSOCIATED(dispersion_env%rcov)) THEN DEALLOCATE (dispersion_env%rcov) + END IF + IF (ASSOCIATED(dispersion_env%eneg)) THEN + DEALLOCATE (dispersion_env%eneg) + END IF + IF (ASSOCIATED(dispersion_env%r2r4)) THEN DEALLOCATE (dispersion_env%r2r4) + END IF + IF (ASSOCIATED(dispersion_env%cn)) THEN DEALLOCATE (dispersion_env%cn) - IF (ASSOCIATED(dispersion_env%cnkind)) THEN - DEALLOCATE (dispersion_env%cnkind) - END IF - IF (ASSOCIATED(dispersion_env%cnlist)) THEN - DO i = 1, SIZE(dispersion_env%cnlist) - DEALLOCATE (dispersion_env%cnlist(i)%atom) - END DO - DEALLOCATE (dispersion_env%cnlist) - END IF + END IF + IF (ASSOCIATED(dispersion_env%cnkind)) THEN + DEALLOCATE (dispersion_env%cnkind) + END IF + IF (ASSOCIATED(dispersion_env%cnlist)) THEN + DO i = 1, SIZE(dispersion_env%cnlist) + DEALLOCATE (dispersion_env%cnlist(i)%atom) + END DO + DEALLOCATE (dispersion_env%cnlist) END IF ! vdD-DF IF (ASSOCIATED(dispersion_env%q_mesh)) THEN diff --git a/src/qs_dispersion_utils.F b/src/qs_dispersion_utils.F index 2f6005c30a..dfc91f6058 100644 --- a/src/qs_dispersion_utils.F +++ b/src/qs_dispersion_utils.F @@ -123,7 +123,8 @@ SUBROUTINE qs_dispersion_env_set(dispersion_env, xc_section) CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun) CPASSERT(exfun) IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN - CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, dispersion_env%s8, vdw_section) + CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, & + dispersion_env%s8, vdw_section) ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN CALL qs_scaling_dftd3bj(dispersion_env%s6, dispersion_env%a1, dispersion_env%s8, & dispersion_env%a2, vdw_section) @@ -156,14 +157,29 @@ SUBROUTINE qs_dispersion_env_set(dispersion_env, xc_section) dispersion_env%eps_cn = 0._dp END IF IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN - CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun) - IF (.NOT. exfun) THEN - CPABORT("D4 vdW functional needs specification of REFERENCE_FUNCTIONAL") + CALL section_vals_val_get(pp_section, "D4_SCALING", explicit=explicit) + IF (.NOT. explicit) THEN + CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun) + IF (.NOT. exfun) THEN + CPABORT("D4 vdW REFERENCE_FUNCTIONAL or D4_SCALING expected") + ELSE + CALL section_vals_val_get(vdw_section, & + "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", & + c_val=dispersion_env%ref_functional) + END IF + ELSE + CALL section_vals_val_get(pp_section, "D4_SCALING", r_vals=scal) + dispersion_env%s6 = scal(1) + dispersion_env%a1 = scal(2) + dispersion_env%s8 = scal(3) + dispersion_env%a2 = scal(4) + dispersion_env%sr6 = 0.0_dp + dispersion_env%ref_functional = "none" END IF + CALL section_vals_val_get(pp_section, "EPS_CN", r_val=dispersion_env%eps_cn) CALL section_vals_val_get(pp_section, "D4_REFERENCE_CODE", & l_val=dispersion_env%d4_reference_code) - CALL section_vals_val_get(vdw_section, "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", & - c_val=dispersion_env%ref_functional) + CALL section_vals_val_get(pp_section, "D4_DEBUG", l_val=dispersion_env%d4_debug) CALL section_vals_val_get(pp_section, "D4_CUTOFF", r_val=dispersion_env%rc_d4) CALL section_vals_val_get(pp_section, "D4_CN_CUTOFF", r_val=dispersion_env%rc_cn) CALL section_vals_val_get(pp_section, "FACTOR_S9_TERM", r_val=dispersion_env%s9) diff --git a/src/qs_energy.F b/src/qs_energy.F index 9b5a3a00fc..6fe43980fa 100644 --- a/src/qs_energy.F +++ b/src/qs_energy.F @@ -109,7 +109,7 @@ SUBROUTINE qs_energies(qs_env, consistent_energies, calc_forces) ! *** Perform a SCF run *** IF (.NOT. loverlap_deltat) THEN - IF (scf_control%non_selfconsistent) THEN + IF (scf_control%non_selfconsistent .AND. .NOT. scf_control%force_scf_calculation) THEN CALL nonscf(qs_env) ELSE IF (dft_control%qs_control%do_ls_scf) THEN CALL ls_scf(qs_env) diff --git a/src/qs_energy_init.F b/src/qs_energy_init.F index b3466c2694..53ebb29c89 100644 --- a/src/qs_energy_init.F +++ b/src/qs_energy_init.F @@ -191,7 +191,7 @@ SUBROUTINE qs_energies_init_kg(qs_env) subset_of_mol=kg_env%subset_of_mol, current_subset=isubset) END DO CASE (kg_tnadd_embed_ri) -!deb should be deleted as soon as atomic grids work + ! should be deleted as soon as atomic grids work ! allocate the subset list IF (.NOT. ASSOCIATED(kg_env%subset_of_mol)) THEN ALLOCATE (kg_env%subset_of_mol(SIZE(molecule_set))) @@ -204,7 +204,7 @@ SUBROUTINE qs_energies_init_kg(qs_env) CALL kg_build_neighborlist(qs_env, sab_orb=kg_env%subset(isubset)%sab_orb, molecular=.TRUE., & subset_of_mol=kg_env%subset_of_mol, current_subset=isubset) END DO -!deb + ! ! LRI neighborlist NULLIFY (soo_list) CALL kg_build_neighborlist(qs_env, sab_orb=soo_list, molecular=.TRUE.) @@ -306,10 +306,7 @@ SUBROUTINE qs_energies_init_hamiltonians(qs_env, calc_forces, molecule_only) calculate_forces=.FALSE.) CALL qs_env_update_s_mstruct(qs_env) ELSEIF (dft_control%qs_control%xtb) THEN - CALL build_xtb_matrices(qs_env=qs_env, para_env=para_env, & - calculate_forces=.FALSE.) - CALL get_qs_env(qs_env=qs_env, dispersion_env=dispersion_env, energy=energy) - CALL calculate_dispersion_pairpot(qs_env, dispersion_env, energy%dispersion, calc_forces) + CALL build_xtb_matrices(qs_env=qs_env, calculate_forces=.FALSE.) CALL qs_env_update_s_mstruct(qs_env) ELSE CALL build_core_hamiltonian_matrix(qs_env=qs_env, calculate_forces=.FALSE.) diff --git a/src/qs_energy_types.F b/src/qs_energy_types.F index 8952633347..4efe17b777 100644 --- a/src/qs_energy_types.F +++ b/src/qs_energy_types.F @@ -30,6 +30,9 @@ MODULE qs_energy_types repulsive = 0.0_dp, & dispersion = 0.0_dp, & gcp = 0.0_dp, & + srb = 0.0_dp, & + eeq = 0.0_dp, & + ies = 0.0_dp, & ex = 0.0_dp, & exc = 0.0_dp, & exc_aux_fit = 0.0_dp, & diff --git a/src/qs_environment.F b/src/qs_environment.F index 740f8a421e..53cc00d40c 100644 --- a/src/qs_environment.F +++ b/src/qs_environment.F @@ -26,7 +26,6 @@ MODULE qs_environment USE basis_set_types, ONLY: basis_sort_zet,& create_primitive_basis_set,& deallocate_gto_basis_set,& - get_gto_basis_set,& gto_basis_set_type USE bibliography, ONLY: Iannuzzi2006,& Iannuzzi2007,& @@ -95,9 +94,10 @@ MODULE qs_environment do_method_mndod, do_method_ofgpw, do_method_pdg, do_method_pm3, do_method_pm6, & do_method_pm6fm, do_method_pnnl, do_method_rigpw, do_method_rm1, do_method_xtb, & do_qmmm_gauss, do_qmmm_swave, general_roks, hden_atomic, kg_tnadd_embed_ri, rel_none, & - rel_trans_atom, vdw_pairpot_dftd2, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, wfi_aspc_nr, & - wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_ps_method_nr, & - wfi_use_guess_method_nr, xc_vdw_fun_none, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot + rel_trans_atom, vdw_pairpot_dftd2, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, & + vdw_pairpot_dftd4, wfi_aspc_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, & + wfi_ps_method_nr, wfi_use_guess_method_nr, xc_vdw_fun_none, xc_vdw_fun_nonloc, & + xc_vdw_fun_pairpot, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none USE input_section_types, ONLY: section_vals_get,& section_vals_get_subs_vals,& section_vals_type,& @@ -204,8 +204,8 @@ MODULE qs_environment USE transport, ONLY: transport_env_create USE xtb_parameters, ONLY: init_xtb_basis,& xtb_parameters_init,& - xtb_parameters_read,& xtb_parameters_set + USE xtb_potentials, ONLY: xtb_pp_radius USE xtb_types, ONLY: allocate_xtb_atom_param #include "./base/base_uses.f90" @@ -595,9 +595,9 @@ SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell CHARACTER(len=*), PARAMETER :: routineN = 'qs_init_subsys' CHARACTER(len=2) :: element_symbol - INTEGER :: handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, maxlppl, & - maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, natom, nelectron, ngauss, & - nkind, output_unit, sort_basis, tnadd_method + INTEGER :: gfn_type, handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, & + maxlppl, maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, natom, nelectron, & + ngauss, nkind, output_unit, sort_basis, tnadd_method INTEGER, DIMENSION(2) :: n_mo, nelectron_spin LOGICAL :: all_potential_present, be_silent, do_kpoints, do_ri_hfx, do_ri_mp2, do_ri_rpa, & do_ri_sos_mp2, do_rpa_ri_exx, do_wfc_im_time, e1terms, has_unit_metric, lribas, & @@ -645,7 +645,7 @@ SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell TYPE(se_taper_type), POINTER :: se_taper TYPE(section_vals_type), POINTER :: dft_section, et_coupling_section, et_ddapc_section, & ewald_section, harris_section, lri_section, mp2_section, nl_section, poisson_section, & - pp_section, print_section, qs_section, se_section, tddfpt_section, xc_section, xtb_section + pp_section, print_section, qs_section, se_section, tddfpt_section, xc_section TYPE(semi_empirical_control_type), POINTER :: se_control TYPE(semi_empirical_si_type), POINTER :: se_store_int_env TYPE(xtb_control_type), POINTER :: xtb_control @@ -691,6 +691,11 @@ SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell IF (dft_control%do_tddfpt_calculation) THEN CALL read_tddfpt_control(dft_control%tddfpt_control, dft_section) END IF + ! set periodicity flag + dft_control%qs_control%periodicity = SUM(cell%perd) + + ! Read the input section with the Quickstep control parameters + CALL read_qs_section(dft_control%qs_control, qs_section) ! *** Print the Quickstep program banner (copyright and version number) *** IF (.NOT. be_silent) THEN @@ -705,17 +710,13 @@ SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell CASE (do_method_dftb) CALL dftb_header(iw) CASE (do_method_xtb) - CALL xtb_header(iw) + gfn_type = dft_control%qs_control%xtb_control%gfn_type + CALL xtb_header(iw, gfn_type) END SELECT CALL cp_print_key_finished_output(iw, logger, dft_section, & "PRINT%PROGRAM_BANNER") END IF - ! set periodicity flag - dft_control%qs_control%periodicity = SUM(cell%perd) - - ! Read the input section with the Quickstep control parameters - CALL read_qs_section(dft_control%qs_control, qs_section) IF (dft_control%do_sccs .AND. dft_control%qs_control%gapw) THEN CPABORT("SCCS is not yet implemented with GAPW") END IF @@ -784,13 +785,11 @@ SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell CPASSERT(.NOT. ASSOCIATED(qs_kind%xtb_parameter)) CALL allocate_xtb_atom_param(qs_kind%xtb_parameter) ! Set default parameters + gfn_type = dft_control%qs_control%xtb_control%gfn_type CALL get_qs_kind(qs_kind, element_symbol=element_symbol) - CALL xtb_parameters_init(qs_kind%xtb_parameter, element_symbol, & + CALL xtb_parameters_init(qs_kind%xtb_parameter, gfn_type, element_symbol, & xtb_control%parameter_file_path, xtb_control%parameter_file_name, & para_env) - ! Read specific parameters from input - xtb_section => section_vals_get_subs_vals(qs_section, "xTB") - CALL xtb_parameters_read(qs_kind%xtb_parameter, element_symbol, xtb_section) ! set dependent parameters CALL xtb_parameters_set(qs_kind%xtb_parameter) ! Generate basis set @@ -823,6 +822,10 @@ SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell END IF END DO ! + ! set repulsive potential range + ! + ALLOCATE (xtb_control%rcpair(nkind, nkind)) + CALL xtb_pp_radius(qs_kind_set, xtb_control%rcpair, xtb_control%eps_pair, xtb_control%kf) ! check for Ewald IF (xtb_control%do_ewald) THEN ALLOCATE (ewald_env) @@ -831,7 +834,11 @@ SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell CALL ewald_env_set(ewald_env, poisson_section=poisson_section) ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD") print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION") - CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat) + IF (gfn_type == 0) THEN + CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, pset="EEQ") + ELSE + CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat) + END IF ALLOCATE (ewald_pw) CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section) CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw) @@ -1080,16 +1087,11 @@ SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell qs_kind => qs_kind_set(ikind) IF (qs_kind%xtb_parameter%defined) THEN CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set) - IF (xtb_control%old_coulomb_damping) THEN - CALL get_gto_basis_set(tmp_basis_set, kind_radius=rcut) - qs_kind%xtb_parameter%rcut = rcut - ELSE - rcut = xtb_control%coulomb_sr_cut - fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2 - fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp - rcut = MIN(rcut, xtb_control%coulomb_sr_cut) - qs_kind%xtb_parameter%rcut = MIN(rcut, fxx) - END IF + rcut = xtb_control%coulomb_sr_cut + fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2 + fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp + rcut = MIN(rcut, xtb_control%coulomb_sr_cut) + qs_kind%xtb_parameter%rcut = MIN(rcut, fxx) ELSE qs_kind%xtb_parameter%rcut = 0.0_dp END IF @@ -1121,6 +1123,9 @@ SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell IF (dft_control%qs_control%dftb) THEN scf_control%non_selfconsistent = .NOT. dft_control%qs_control%dftb_control%self_consistent END IF + IF (dft_control%qs_control%xtb) THEN + scf_control%non_selfconsistent = (dft_control%qs_control%xtb_control%gfn_type == 0) + END IF IF (qs_env%harris_method) THEN scf_control%non_selfconsistent = .TRUE. END IF @@ -1379,14 +1384,15 @@ SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell dispersion_env%lrc = .FALSE. dispersion_env%srb = .FALSE. dispersion_env%verbose = .FALSE. - NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, & - dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, & + NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, & + dispersion_env%r0ab, dispersion_env%rcov, & + dispersion_env%r2r4, dispersion_env%cn, & + dispersion_env%cnkind, dispersion_env%cnlist, & dispersion_env%d3_exclude_pair) NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, & dispersion_env%d2y_dx2, dispersion_env%dftd_section) NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn) dispersion_env%type = xc_vdw_fun_pairpot - dispersion_env%pp_type = vdw_pairpot_dftd3bj dispersion_env%eps_cn = xtb_control%epscn dispersion_env%s6 = xtb_control%s6 dispersion_env%s8 = xtb_control%s8 @@ -1395,11 +1401,26 @@ SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell dispersion_env%domol = .FALSE. dispersion_env%kgc8 = 0._dp dispersion_env%rc_disp = xtb_control%rcdisp + dispersion_env%rc_d4 = xtb_control%rcdisp dispersion_env%exp_pre = 0._dp dispersion_env%scaling = 0._dp dispersion_env%nd3_exclude_pair = 0 dispersion_env%parameter_file_name = xtb_control%dispersion_parameter_file - CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env) + ! + SELECT CASE (xtb_control%vdw_type) + CASE (xtb_vdw_type_none, xtb_vdw_type_d3) + dispersion_env%pp_type = vdw_pairpot_dftd3bj + CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env) + IF (xtb_control%vdw_type == xtb_vdw_type_none) dispersion_env%type = xc_vdw_fun_none + CASE (xtb_vdw_type_d4) + dispersion_env%pp_type = vdw_pairpot_dftd4 + dispersion_env%ref_functional = "none" + CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, & + dispersion_env, para_env=para_env) + dispersion_env%cnfun = 2 + CASE DEFAULT + CPABORT("vdw type") + END SELECT CALL set_qs_env(qs_env, dispersion_env=dispersion_env) ELSE IF (dft_control%qs_control%semi_empirical) THEN ALLOCATE (dispersion_env) diff --git a/src/qs_environment_types.F b/src/qs_environment_types.F index cc43487430..0eb82022f6 100644 --- a/src/qs_environment_types.F +++ b/src/qs_environment_types.F @@ -346,6 +346,7 @@ MODULE qs_environment_types !> \param sab_tbe ... !> \param sab_core ... !> \param sab_xb ... +!> \param sab_xtb_pp ... !> \param sab_xtb_nonbond ... !> \param sab_almo ... !> \param sab_kp ... @@ -482,7 +483,8 @@ MODULE qs_environment_types SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, & dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, & sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, & - sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, & + sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, & + sab_kp, sab_kp_nosym, particle_set, energy, force, & matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, & matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, & matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, & @@ -520,7 +522,7 @@ SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, ce LOGICAL, OPTIONAL :: qmmm, qmmm_periodic TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sac_ae, sac_ppl, sac_lri, & sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, & - sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym + sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym TYPE(particle_type), DIMENSION(:), OPTIONAL, & POINTER :: particle_set TYPE(qs_energy_type), OPTIONAL, POINTER :: energy @@ -791,6 +793,7 @@ SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, ce sab_xtbe=sab_xtbe, & sab_core=sab_core, & sab_xb=sab_xb, & + sab_xtb_pp=sab_xtb_pp, & sab_xtb_nonbond=sab_xtb_nonbond, & sab_almo=sab_almo, & sab_kp=sab_kp, & diff --git a/src/qs_force.F b/src/qs_force.F index eddaa674d6..3bbad26c06 100644 --- a/src/qs_force.F +++ b/src/qs_force.F @@ -287,8 +287,7 @@ SUBROUTINE qs_forces(qs_env) CALL calculate_dftb_dispersion(qs_env=qs_env, para_env=para_env, & calculate_forces=.TRUE.) ELSEIF (dft_control%qs_control%xtb) THEN - CALL build_xtb_matrices(qs_env=qs_env, para_env=para_env, & - calculate_forces=.TRUE.) + CALL build_xtb_matrices(qs_env=qs_env, calculate_forces=.TRUE.) ELSEIF (perform_ec) THEN ! Calculates core and grid based forces CALL energy_correction(qs_env, ec_init=.FALSE., calculate_forces=.TRUE.) diff --git a/src/qs_gcp_method.F b/src/qs_gcp_method.F index a9bbd36ec3..27505865ec 100644 --- a/src/qs_gcp_method.F +++ b/src/qs_gcp_method.F @@ -73,8 +73,7 @@ SUBROUTINE calculate_gcp_pairpot(qs_env, gcp_env, energy, calculate_forces, ateg jatom, jkind, mepos, natom, nkind, & nsto, unit_nr INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of, ngcpat - LOGICAL :: atenergy, atex, atstress, use_virial, & - verbose + LOGICAL :: atenergy, atex, use_virial, verbose REAL(KIND=dp) :: eama, eamb, egcp, expab, fac, fda, fdb, & gnorm, nvirta, nvirtb, rcc, sint, sqa, & sqb @@ -85,7 +84,6 @@ SUBROUTINE calculate_gcp_pairpot(qs_env, gcp_env, energy, calculate_forces, ateg REAL(KIND=dp), DIMENSION(6, 6) :: sab REAL(KIND=dp), DIMENSION(6, 6, 3) :: dab REAL(KIND=dp), DIMENSION(:), POINTER :: atener - REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: atstr TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set TYPE(atprop_type), POINTER :: atprop TYPE(cell_type), POINTER :: cell @@ -125,8 +123,6 @@ SUBROUTINE calculate_gcp_pairpot(qs_env, gcp_env, energy, calculate_forces, ateg CALL atprop_array_init(atprop%ategcp, natom) atener => atprop%ategcp END IF - atstress = atprop%stress - atstr => atprop%atstress ! external atomic energy atex = .FALSE. IF (PRESENT(ategcp)) atex = .TRUE. @@ -235,10 +231,6 @@ SUBROUTINE calculate_gcp_pairpot(qs_env, gcp_env, energy, calculate_forces, ateg IF (use_virial) THEN CALL virial_pair_force(virial%pv_virial, -1._dp, fdij, rij) END IF - IF (atstress) THEN - CALL virial_pair_force(atstr(:, :, iatom), -0.5_dp, fdij, rij) - CALL virial_pair_force(atstr(:, :, jatom), -0.5_dp, fdij, rij) - END IF END IF IF (atenergy) THEN atener(iatom) = atener(iatom) + fda*fac diff --git a/src/qs_kind_types.F b/src/qs_kind_types.F index 65273cd226..0eb6eef42a 100644 --- a/src/qs_kind_types.F +++ b/src/qs_kind_types.F @@ -2684,6 +2684,7 @@ SUBROUTINE check_qs_kind(qs_kind, dft_control, subsys_section) TYPE(dft_control_type), INTENT(IN) :: dft_control TYPE(section_vals_type), POINTER :: subsys_section + INTEGER :: gfn_type LOGICAL :: defined TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter TYPE(semi_empirical_type), POINTER :: se_parameter @@ -2704,7 +2705,8 @@ SUBROUTINE check_qs_kind(qs_kind, dft_control, subsys_section) ELSE IF (dft_control%qs_control%xtb) THEN CALL get_qs_kind(qs_kind, xtb_parameter=xtb_parameter) CPASSERT(ASSOCIATED(xtb_parameter)) - CALL write_xtb_atom_param(xtb_parameter, subsys_section) + gfn_type = dft_control%qs_control%xtb_control%gfn_type + CALL write_xtb_atom_param(xtb_parameter, gfn_type, subsys_section) END IF END SUBROUTINE check_qs_kind diff --git a/src/qs_ks_methods.F b/src/qs_ks_methods.F index f7a3945985..ddc4485f48 100644 --- a/src/qs_ks_methods.F +++ b/src/qs_ks_methods.F @@ -133,7 +133,7 @@ MODULE qs_ks_methods USE smeagol_interface, ONLY: smeagol_shift_v_hartree USE surface_dipole, ONLY: calc_dipsurf_potential USE virial_types, ONLY: virial_type - USE xtb_matrices, ONLY: build_xtb_ks_matrix + USE xtb_ks_matrix, ONLY: build_xtb_ks_matrix #include "./base/base_uses.f90" IMPLICIT NONE diff --git a/src/qs_ks_types.F b/src/qs_ks_types.F index 024a4393c5..7d1d8fb568 100644 --- a/src/qs_ks_types.F +++ b/src/qs_ks_types.F @@ -109,6 +109,7 @@ MODULE qs_ks_types !> Ewald terms (DFTB) !> \param sab_core neighbor lists for the calculation of the core interactions !> \param sab_xb neighbor lists for the calculation of the XB interactions in xTB +!> \param sab_xtb_pp neighbor lists for the calculation of the repulsive interactions in xTB !> \param sab_xtb_nonbond neighbor lists for the calculation of the nonbonded interactions in xTB !> \param sab_all neighbor lists for the calculation of the matrix element of !> non-symmetric operators @@ -143,7 +144,7 @@ MODULE qs_ks_types ! hartree is supposed to contain the hartree potential (for cube output) ! ugly to keep it always around only for a cube output... - TYPE(pw_r3d_rs_type), POINTER :: v_hartree_rspace => Null() + TYPE(pw_r3d_rs_type), POINTER :: v_hartree_rspace => Null() TYPE(kpoint_transitional_type) :: matrix_ks, & matrix_s, & @@ -155,18 +156,18 @@ MODULE qs_ks_types matrix_ks_im, & matrix_h_im - TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p_mp2 => Null(), & - matrix_p_mp2_admm => Null() + TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p_mp2 => Null(), & + matrix_p_mp2_admm => Null() TYPE(qs_rho_type), POINTER :: rho => Null(), & rho_xc => Null() - TYPE(pw_r3d_rs_type), POINTER :: vppl => Null(), & - rho_nlcc => Null() - TYPE(pw_c1d_gs_type), POINTER :: rho_nlcc_g => Null() + TYPE(pw_r3d_rs_type), POINTER :: vppl => Null(), & + rho_nlcc => Null() + TYPE(pw_c1d_gs_type), POINTER :: rho_nlcc_g => Null() - TYPE(pw_c1d_gs_type), POINTER :: rho_core => NULL() - TYPE(pw_r3d_rs_type), POINTER :: vee => NULL() + TYPE(pw_c1d_gs_type), POINTER :: rho_core => NULL() + TYPE(pw_r3d_rs_type), POINTER :: vee => NULL() INTEGER :: neighbor_list_id = -1 TYPE(neighbor_list_set_p_type), DIMENSION(:), POINTER :: sab_orb => Null(), & @@ -182,6 +183,7 @@ MODULE qs_ks_types sab_xtbe => Null(), & sab_core => Null(), & sab_xb => Null(), & + sab_xtb_pp => Null(), & sab_xtb_nonbond => Null(), & sab_all => Null(), & sab_lrc => Null(), & @@ -195,7 +197,7 @@ MODULE qs_ks_types TYPE(kpoint_type), POINTER :: kpoints => Null() TYPE(qs_subsys_type), POINTER :: subsys => Null() TYPE(dft_control_type), POINTER :: dft_control => Null() - TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist => Null() + TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist => Null() TYPE(distribution_2d_type), POINTER :: distribution_2d => Null() TYPE(pw_env_type), POINTER :: pw_env => Null() TYPE(mp_para_env_type), POINTER :: para_env => Null() @@ -268,6 +270,7 @@ END SUBROUTINE qs_ks_env_create !> \param sab_tbe ... !> \param sab_core ... !> \param sab_xb ... +!> \param sab_xtb_pp ... !> \param sab_xtb_nonbond ... !> \param sab_vdw ... !> \param sab_scp ... @@ -318,8 +321,8 @@ SUBROUTINE get_ks_env(ks_env, v_hartree_rspace, & vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, & neighbor_list_id, & sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, & - sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, & - sab_almo, sab_kp, sab_kp_nosym, & + sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, & + sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, & task_list, task_list_soft, & kpoints, do_kpoints, & atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, & @@ -348,7 +351,7 @@ SUBROUTINE get_ks_env(ks_env, v_hartree_rspace, & INTEGER, OPTIONAL :: neighbor_list_id TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sab_orb, sab_all, sac_ae, & sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, & - sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym + sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym TYPE(task_list_type), OPTIONAL, POINTER :: task_list, task_list_soft TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints LOGICAL, OPTIONAL :: do_kpoints @@ -438,6 +441,7 @@ SUBROUTINE get_ks_env(ks_env, v_hartree_rspace, & IF (PRESENT(sab_xtbe)) sab_xtbe => ks_env%sab_xtbe IF (PRESENT(sab_core)) sab_core => ks_env%sab_core IF (PRESENT(sab_xb)) sab_xb => ks_env%sab_xb + IF (PRESENT(sab_xtb_pp)) sab_xtb_pp => ks_env%sab_xtb_pp IF (PRESENT(sab_xtb_nonbond)) sab_xtb_nonbond => ks_env%sab_xtb_nonbond IF (PRESENT(sab_almo)) sab_almo => ks_env%sab_almo IF (PRESENT(sab_kp)) sab_kp => ks_env%sab_kp @@ -531,6 +535,7 @@ END SUBROUTINE get_ks_env !> \param sab_tbe ... !> \param sab_core ... !> \param sab_xb ... +!> \param sab_xtb_pp ... !> \param sab_xtb_nonbond ... !> \param sab_vdw ... !> \param sab_scp ... @@ -559,8 +564,8 @@ SUBROUTINE set_ks_env(ks_env, v_hartree_rspace, & neighbor_list_id, & kpoints, & sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, & - sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, & - sab_almo, sab_kp, sab_kp_nosym, & + sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, & + sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, & task_list, task_list_soft, & subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, & para_env, blacs_env) @@ -585,7 +590,7 @@ SUBROUTINE set_ks_env(ks_env, v_hartree_rspace, & TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sab_orb, sab_all, sac_ae, & sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, & - sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym + sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym TYPE(task_list_type), OPTIONAL, POINTER :: task_list, task_list_soft TYPE(qs_subsys_type), OPTIONAL, POINTER :: subsys TYPE(dft_control_type), OPTIONAL, POINTER :: dft_control @@ -656,6 +661,7 @@ SUBROUTINE set_ks_env(ks_env, v_hartree_rspace, & IF (PRESENT(sab_xtbe)) ks_env%sab_xtbe => sab_xtbe IF (PRESENT(sab_core)) ks_env%sab_core => sab_core IF (PRESENT(sab_xb)) ks_env%sab_xb => sab_xb + IF (PRESENT(sab_xtb_pp)) ks_env%sab_xtb_pp => sab_xtb_pp IF (PRESENT(sab_xtb_nonbond)) ks_env%sab_xtb_nonbond => sab_xtb_nonbond IF (PRESENT(sab_almo)) ks_env%sab_almo => sab_almo IF (PRESENT(sab_kp)) ks_env%sab_kp => sab_kp @@ -795,6 +801,7 @@ SUBROUTINE qs_ks_release(ks_env) CALL release_neighbor_list_sets(ks_env%sab_xtbe) CALL release_neighbor_list_sets(ks_env%sab_core) CALL release_neighbor_list_sets(ks_env%sab_xb) + CALL release_neighbor_list_sets(ks_env%sab_xtb_pp) CALL release_neighbor_list_sets(ks_env%sab_xtb_nonbond) CALL release_neighbor_list_sets(ks_env%sab_all) CALL release_neighbor_list_sets(ks_env%sab_lrc) @@ -888,6 +895,7 @@ SUBROUTINE qs_ks_part_release(ks_env) CALL release_neighbor_list_sets(ks_env%sab_xtbe) CALL release_neighbor_list_sets(ks_env%sab_core) CALL release_neighbor_list_sets(ks_env%sab_xb) + CALL release_neighbor_list_sets(ks_env%sab_xtb_pp) CALL release_neighbor_list_sets(ks_env%sab_xtb_nonbond) CALL release_neighbor_list_sets(ks_env%sab_all) CALL release_neighbor_list_sets(ks_env%sab_lrc) diff --git a/src/qs_neighbor_lists.F b/src/qs_neighbor_lists.F index eb5ef61a40..0d22f228dd 100644 --- a/src/qs_neighbor_lists.F +++ b/src/qs_neighbor_lists.F @@ -48,8 +48,7 @@ MODULE qs_neighbor_lists sgp_potential_type USE input_constants, ONLY: & dispersion_uff, do_method_lrigpw, do_method_rigpw, do_potential_id, do_potential_short, & - do_potential_truncated, do_se_IS_slater, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, & - vdw_pairpot_dftd4, xc_vdw_fun_pairpot + do_potential_truncated, do_se_IS_slater, vdw_pairpot_dftd4, xc_vdw_fun_pairpot USE input_section_types, ONLY: section_vals_get,& section_vals_get_subs_vals,& section_vals_type,& @@ -322,8 +321,8 @@ SUBROUTINE build_qs_neighbor_lists(qs_env, para_env, molecular, force_env_sectio TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set TYPE(neighbor_list_set_p_type), DIMENSION(:), POINTER :: saa_list, sab_all, sab_almo, & sab_cn, sab_core, sab_gcp, sab_kp, sab_kp_nosym, sab_lrc, sab_orb, sab_scp, sab_se, & - sab_tbe, sab_vdw, sab_xb, sab_xtb_nonbond, sab_xtbe, sac_ae, sac_lri, sac_ppl, sap_oce, & - sap_ppnl, soa_list, soo_list + sab_tbe, sab_vdw, sab_xb, sab_xtb_nonbond, sab_xtb_pp, sab_xtbe, sac_ae, sac_lri, & + sac_ppl, sap_oce, sap_ppnl, soa_list, soo_list TYPE(particle_type), DIMENSION(:), POINTER :: particle_set TYPE(paw_proj_set_type), POINTER :: paw_proj TYPE(qs_dftb_atom_type), POINTER :: dftb_atom @@ -355,6 +354,7 @@ SUBROUTINE build_qs_neighbor_lists(qs_env, para_env, molecular, force_env_sectio NULLIFY (sab_xtbe) NULLIFY (sab_core) NULLIFY (sab_xb) + NULLIFY (sab_xtb_pp) NULLIFY (sab_xtb_nonbond) NULLIFY (sab_all) NULLIFY (sab_vdw) @@ -398,6 +398,7 @@ SUBROUTINE build_qs_neighbor_lists(qs_env, para_env, molecular, force_env_sectio sab_xtbe=sab_xtbe, & sab_core=sab_core, & sab_xb=sab_xb, & + sab_xtb_pp=sab_xtb_pp, & sab_xtb_nonbond=sab_xtb_nonbond, & sab_scp=sab_scp, & sab_all=sab_all, & @@ -783,6 +784,12 @@ SUBROUTINE build_qs_neighbor_lists(qs_env, para_env, molecular, force_env_sectio subcells=subcells, nlname="sab_tbe") CALL set_ks_env(ks_env=ks_env, sab_tbe=sab_tbe) END IF + ! Repulsive Potential + pair_radius(1:nkind, 1:nkind) = dft_control%qs_control%xtb_control%rcpair(1:nkind, 1:nkind) + default_present = .TRUE. + CALL build_neighbor_lists(sab_xtb_pp, particle_set, atom2d, cell, pair_radius, & + subcells=subcells, nlname="sab_xtb_pp") + CALL set_ks_env(ks_env=ks_env, sab_xtb_pp=sab_xtb_pp) ! SR part of Coulomb interaction DO ikind = 1, nkind CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom) @@ -865,19 +872,16 @@ SUBROUTINE build_qs_neighbor_lists(qs_env, para_env, molecular, force_env_sectio subcells=subcells, operator_type="PP", nlname="sab_vdw") dispersion_env%sab_vdw => sab_vdw - IF (xtb .OR. dispersion_env%pp_type == vdw_pairpot_dftd3 .OR. & - dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN - ! Build the neighbor lists for coordination numbers as needed by the DFT-D3 method - ! This is also needed for the xTB Hamiltonian - DO ikind = 1, nkind - CALL get_atomic_kind(atomic_kind_set(ikind), z=zat) - c_radius(ikind) = 4._dp*ptable(zat)%covalent_radius*bohr - END DO - CALL pair_radius_setup(default_present, default_present, c_radius, c_radius, pair_radius) - CALL build_neighbor_lists(sab_cn, particle_set, atom2d, cell, pair_radius, & - subcells=subcells, operator_type="PP", nlname="sab_cn") - dispersion_env%sab_cn => sab_cn - END IF + ! Build the neighbor lists for coordination numbers as needed by the DFT-D3/D4 method + ! This is also needed for the xTB Hamiltonian + DO ikind = 1, nkind + CALL get_atomic_kind(atomic_kind_set(ikind), z=zat) + c_radius(ikind) = 4._dp*ptable(zat)%covalent_radius*bohr + END DO + CALL pair_radius_setup(default_present, default_present, c_radius, c_radius, pair_radius) + CALL build_neighbor_lists(sab_cn, particle_set, atom2d, cell, pair_radius, & + subcells=subcells, operator_type="PP", nlname="sab_cn") + dispersion_env%sab_cn => sab_cn END IF ! Build the neighbor lists for the gCP pair potential diff --git a/src/qs_nonscf.F b/src/qs_nonscf.F index b688da168a..71814bf6a2 100644 --- a/src/qs_nonscf.F +++ b/src/qs_nonscf.F @@ -304,14 +304,13 @@ SUBROUTINE qs_nonscf_print_summary(qs_env, tdiag, iounit) energy%total = energy%total + energy%band + energy%qmmm_el WRITE (UNIT=iounit, FMT="(/,T2,A,T40,A,F10.2,T61,F20.10)") & "Diagonalization", "Time:", tdiag, energy%total + CPASSERT(dft_control%qs_control%xtb_control%gfn_type == 0) WRITE (UNIT=iounit, FMT="((T3,A,T56,F25.14))") & "Core Hamiltonian energy: ", energy%core, & "Repulsive potential energy: ", energy%repulsive, & - "Electronic energy: ", energy%hartree, & + "SRB Correction energy: ", energy%srb, & + "Charge equilibration energy: ", energy%eeq, & "Dispersion energy: ", energy%dispersion - IF (dft_control%qs_control%xtb_control%xb_interaction) & - WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") & - "Correction for halogen bonding: ", energy%xtb_xb_inter IF (dft_control%qs_control%xtb_control%do_nonbonded) & WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") & "Correction for nonbonded interactions: ", energy%xtb_nonbonded @@ -336,12 +335,8 @@ SUBROUTINE qs_nonscf_print_summary(qs_env, tdiag, iounit) END IF END IF - IF (dft_control%qs_control%semi_empirical) THEN - CPABORT("NONSCF not available") - ELSEIF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN - WRITE (UNIT=iounit, FMT="(/,(T3,A,T56,F25.14))") & - "Total energy: ", energy%total - END IF + WRITE (UNIT=iounit, FMT="(/,(T3,A,T56,F25.14))") & + "Total energy: ", energy%total CALL m_flush(iounit) END IF diff --git a/src/qs_rho_types.F b/src/qs_rho_types.F index 0e806109f5..b55857af83 100644 --- a/src/qs_rho_types.F +++ b/src/qs_rho_types.F @@ -61,26 +61,28 @@ MODULE qs_rho_types ! ************************************************************************************************** TYPE qs_rho_type PRIVATE - TYPE(kpoint_transitional_type) :: rho_ao = kpoint_transitional_type() - TYPE(kpoint_transitional_type) :: rho_ao_im = kpoint_transitional_type() + TYPE(kpoint_transitional_type) :: rho_ao = kpoint_transitional_type() + TYPE(kpoint_transitional_type) :: rho_ao_im = kpoint_transitional_type() TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r => Null() - TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g => Null() - TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: tau_r => Null() - TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: tau_g => Null() - TYPE(pw_r3d_rs_type), DIMENSION(:, :), POINTER :: drho_r => NULL() - TYPE(pw_c1d_gs_type), DIMENSION(:, :), POINTER :: drho_g => NULL() + TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g => Null() + TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: tau_r => Null() + TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: tau_g => Null() + TYPE(pw_r3d_rs_type), DIMENSION(:, :), POINTER :: drho_r => NULL() + TYPE(pw_c1d_gs_type), DIMENSION(:, :), POINTER :: drho_g => NULL() ! Final rho_iter of last SCCS cycle (r-space) TYPE(pw_r3d_rs_type), POINTER :: rho_r_sccs => Null() - LOGICAL :: rho_g_valid = .FALSE., & - rho_r_valid = .FALSE., & - drho_r_valid = .FALSE., & - drho_g_valid = .FALSE., & - tau_r_valid = .FALSE., & - tau_g_valid = .FALSE., & - soft_valid = .FALSE., & - complex_rho_ao = .FALSE. - REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r => Null(), & - tot_rho_g => Null() + ! + LOGICAL :: rho_g_valid = .FALSE., & + rho_r_valid = .FALSE., & + drho_r_valid = .FALSE., & + drho_g_valid = .FALSE., & + tau_r_valid = .FALSE., & + tau_g_valid = .FALSE., & + soft_valid = .FALSE., & + complex_rho_ao = .FALSE. + ! + REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r => Null(), & + tot_rho_g => Null() END TYPE qs_rho_type ! ************************************************************************************************** @@ -175,10 +177,8 @@ SUBROUTINE qs_rho_clear(rho_struct) CALL kpoint_transitional_release(rho_struct%rho_ao_im) - IF (ASSOCIATED(rho_struct%tot_rho_r)) & - DEALLOCATE (rho_struct%tot_rho_r) - IF (ASSOCIATED(rho_struct%tot_rho_g)) & - DEALLOCATE (rho_struct%tot_rho_g) + IF (ASSOCIATED(rho_struct%tot_rho_r)) DEALLOCATE (rho_struct%tot_rho_r) + IF (ASSOCIATED(rho_struct%tot_rho_g)) DEALLOCATE (rho_struct%tot_rho_g) END SUBROUTINE qs_rho_clear diff --git a/src/qs_scf_output.F b/src/qs_scf_output.F index 38ee1919cb..8e0c331d4c 100644 --- a/src/qs_scf_output.F +++ b/src/qs_scf_output.F @@ -670,15 +670,28 @@ SUBROUTINE qs_scf_print_scf_summary(output_unit, rho, qs_charges, energy, nelect WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") & "Electric field interaction energy: ", energy%efield ELSEIF (dft_control%qs_control%xtb) THEN - WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") & - "Core Hamiltonian energy: ", energy%core, & - "Repulsive potential energy: ", energy%repulsive, & - "Electronic energy: ", energy%hartree, & - "DFTB3 3rd order energy: ", energy%dftb3, & - "Dispersion energy: ", energy%dispersion - IF (dft_control%qs_control%xtb_control%xb_interaction) & - WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") & - "Correction for halogen bonding: ", energy%xtb_xb_inter + IF (dft_control%qs_control%xtb_control%gfn_type == 0) THEN + WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") & + "Core Hamiltonian energy: ", energy%core, & + "Repulsive potential energy: ", energy%repulsive, & + "SRB Correction energy: ", energy%srb, & + "Charge equilibration energy: ", energy%eeq, & + "Dispersion energy: ", energy%dispersion + ELSEIF (dft_control%qs_control%xtb_control%gfn_type == 1) THEN + WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") & + "Core Hamiltonian energy: ", energy%core, & + "Repulsive potential energy: ", energy%repulsive, & + "Electronic energy: ", energy%hartree, & + "DFTB3 3rd order energy: ", energy%dftb3, & + "Dispersion energy: ", energy%dispersion + IF (dft_control%qs_control%xtb_control%xb_interaction) & + WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") & + "Correction for halogen bonding: ", energy%xtb_xb_inter + ELSEIF (dft_control%qs_control%xtb_control%gfn_type == 2) THEN + CPABORT("gfn_typ 2 NYA") + ELSE + CPABORT("invalid gfn_typ") + END IF IF (dft_control%qs_control%xtb_control%do_nonbonded) & WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") & "Correction for nonbonded interactions: ", energy%xtb_nonbonded diff --git a/src/qs_scf_post_gpw.F b/src/qs_scf_post_gpw.F index c2651d2006..0e820e5e75 100644 --- a/src/qs_scf_post_gpw.F +++ b/src/qs_scf_post_gpw.F @@ -54,6 +54,7 @@ MODULE qs_scf_post_gpw USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube USE dct, ONLY: pw_shrink USE ed_analysis, ONLY: edmf_analysis + USE eeq_method, ONLY: eeq_print USE et_coupling_types, ONLY: set_et_coupling_type USE hfx_ri, ONLY: print_ri_hfx USE hirshfeld_methods, ONLY: comp_hirshfeld_charges,& @@ -2662,6 +2663,15 @@ SUBROUTINE write_mo_free_results(qs_env) END IF END IF + ! Compute EEQ charges + print_key => section_vals_get_subs_vals(input, "DFT%PRINT%EEQ_CHARGES") + IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN + unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EEQ_CHARGES", extension=".eeq", log_filename=.FALSE.) + print_level = 1 + CALL eeq_print(qs_env, unit_nr, print_level) + CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MULLIKEN") + END IF + ! Do a Voronoi Integration or write a compressed BQB File print_key_voro => section_vals_get_subs_vals(input, "DFT%PRINT%VORONOI") print_key_bqb => section_vals_get_subs_vals(input, "DFT%PRINT%E_DENSITY_BQB") diff --git a/src/qs_scf_post_se.F b/src/qs_scf_post_se.F index 75f6e346dd..9e8fec44cf 100644 --- a/src/qs_scf_post_se.F +++ b/src/qs_scf_post_se.F @@ -35,6 +35,7 @@ MODULE qs_scf_post_se USE cp_result_methods, ONLY: cp_results_erase,& put_results USE cp_result_types, ONLY: cp_result_type + USE eeq_method, ONLY: eeq_print USE input_section_types, ONLY: section_get_ival,& section_vals_get,& section_vals_get_subs_vals,& @@ -560,6 +561,15 @@ SUBROUTINE qs_scf_post_charges(input, logger, qs_env, rho, para_env) DEALLOCATE (charges, mcharge) END IF + ! EEQ Charges + print_key => section_vals_get_subs_vals(input, "DFT%PRINT%EEQ_CHARGES") + IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN + unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EEQ_CHARGES", & + extension=".eeq", log_filename=.FALSE.) + CALL eeq_print(qs_env, unit_nr, print_level=1) + CALL cp_print_key_finished_output(unit_nr, logger, print_key) + END IF + ! Compute the Lowdin charges print_key => section_vals_get_subs_vals(input, "DFT%PRINT%LOWDIN") IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN diff --git a/src/qs_scf_post_tb.F b/src/qs_scf_post_tb.F index b1b9963c42..01868415f2 100644 --- a/src/qs_scf_post_tb.F +++ b/src/qs_scf_post_tb.F @@ -48,6 +48,9 @@ MODULE qs_scf_post_tb USE cp_result_methods, ONLY: cp_results_erase,& put_results USE cp_result_types, ONLY: cp_result_type + USE eeq_input, ONLY: eeq_solver_type + USE eeq_method, ONLY: eeq_charges,& + eeq_print USE input_constants, ONLY: ot_precond_full_all USE input_section_types, ONLY: section_get_ival,& section_get_ivals,& @@ -170,18 +173,17 @@ SUBROUTINE scf_post_calculation_tb(qs_env, tb_type, no_mos) CHARACTER(LEN=6) :: ana CHARACTER(LEN=default_string_length) :: aname - INTEGER :: after, handle, homo, iat, iatom, ikind, & - img, ispin, iw, nat, natom, nkind, & - nlumo_stm, nlumos, nspins, & - print_level, unit_nr + INTEGER :: after, enshift_type, handle, homo, iat, iatom, ikind, img, ispin, iw, nat, natom, & + nkind, nlumo_stm, nlumos, nspins, print_level, unit_nr LOGICAL :: do_cube, do_kpoints, explicit, has_homo, & omit_headers, print_it, rebuild REAL(KIND=dp) :: zeff - REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: mcharge + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: echarge, mcharge REAL(KIND=dp), DIMENSION(2, 2) :: homo_lumo REAL(KIND=dp), DIMENSION(:), POINTER :: mo_eigenvalues REAL(KIND=dp), DIMENSION(:, :), POINTER :: charges TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(cell_type), POINTER :: cell TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: unoccupied_evals_stm TYPE(cp_fm_type), DIMENSION(:), POINTER :: unoccupied_orbs_stm TYPE(cp_fm_type), POINTER :: mo_coeff @@ -190,6 +192,7 @@ SUBROUTINE scf_post_calculation_tb(qs_env, tb_type, no_mos) TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_p, matrix_s TYPE(dbcsr_type), POINTER :: mo_coeff_deriv TYPE(dft_control_type), POINTER :: dft_control + TYPE(eeq_solver_type) :: eeq_sparam TYPE(kpoint_type), POINTER :: kpoints TYPE(mo_set_type), DIMENSION(:), POINTER :: mos TYPE(mp_para_env_type), POINTER :: para_env @@ -337,6 +340,15 @@ SUBROUTINE scf_post_calculation_tb(qs_env, tb_type, no_mos) END SELECT END IF + ! EEQ Charges + print_key => section_vals_get_subs_vals(print_section, "EEQ_CHARGES") + IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN + unit_nr = cp_print_key_unit_nr(logger, print_section, "EEQ_CHARGES", & + extension=".eeq", log_filename=.FALSE.) + CALL eeq_print(qs_env, unit_nr, print_level) + CALL cp_print_key_finished_output(unit_nr, logger, print_key) + END IF + ! Hirshfeld print_key => section_vals_get_subs_vals(print_section, "HIRSHFELD") CALL section_vals_get(print_key, explicit=explicit) @@ -370,7 +382,21 @@ SUBROUTINE scf_post_calculation_tb(qs_env, tb_type, no_mos) unit_nr = cp_print_key_unit_nr(logger, print_section, "MOMENTS", & extension=".data", middle_name="tb_dipole", log_filename=.FALSE.) moments_section => section_vals_get_subs_vals(print_section, "MOMENTS") - CALL tb_dipole(qs_env, moments_section, unit_nr, mcharge) + IF (tb_type == "xTB" .AND. dft_control%qs_control%xtb_control%gfn_type == 0) THEN + enshift_type = dft_control%qs_control%xtb_control%enshift_type + IF (enshift_type == 0) THEN + CALL get_qs_env(qs_env, cell=cell) + enshift_type = 1 + IF (.NOT. ALL(cell%perd == 0)) enshift_type = 2 + END IF + ALLOCATE (echarge(natom)) + echarge = 0.0_dp + CALL eeq_charges(qs_env, echarge, eeq_sparam, 1, enshift_type) + CALL tb_dipole(qs_env, moments_section, unit_nr, echarge) + DEALLOCATE (echarge) + ELSE + CALL tb_dipole(qs_env, moments_section, unit_nr, mcharge) + END IF CALL cp_print_key_finished_output(unit_nr, logger, print_key) END IF diff --git a/src/qs_tddfpt2_fprint.F b/src/qs_tddfpt2_fprint.F index e2376950ce..36d1445206 100644 --- a/src/qs_tddfpt2_fprint.F +++ b/src/qs_tddfpt2_fprint.F @@ -66,8 +66,8 @@ MODULE qs_tddfpt2_fprint response_force,& response_force_xtb USE ri_environment_methods, ONLY: build_ri_matrices - USE xtb_matrices, ONLY: build_xtb_ks_matrix,& - build_xtb_matrices + USE xtb_ks_matrix, ONLY: build_xtb_ks_matrix + USE xtb_matrices, ONLY: build_xtb_matrices #include "./base/base_uses.f90" IMPLICIT NONE @@ -332,8 +332,7 @@ SUBROUTINE gs_forces(qs_env, gs_force) ELSEIF (dft_control%qs_control%dftb) THEN CPABORT("TDDFPT| DFTB not available") ELSEIF (dft_control%qs_control%xtb) THEN - CALL build_xtb_matrices(qs_env=qs_env, para_env=para_env, & - calculate_forces=.TRUE.) + CALL build_xtb_matrices(qs_env=qs_env, calculate_forces=.TRUE.) CALL build_xtb_ks_matrix(qs_env, calculate_forces=.TRUE., just_energy=.FALSE.) ELSE CALL build_core_hamiltonian_matrix(qs_env=qs_env, calculate_forces=.TRUE.) diff --git a/src/qs_tddfpt2_utils.F b/src/qs_tddfpt2_utils.F index 8c4900b42f..20e7cec964 100644 --- a/src/qs_tddfpt2_utils.F +++ b/src/qs_tddfpt2_utils.F @@ -68,7 +68,7 @@ MODULE qs_tddfpt2_utils USE qs_tddfpt2_types, ONLY: tddfpt_ground_state_mos USE util, ONLY: sort USE xc_pot_saop, ONLY: add_saop_pot - USE xtb_matrices, ONLY: build_xtb_ks_matrix + USE xtb_ks_matrix, ONLY: build_xtb_ks_matrix #include "./base/base_uses.f90" IMPLICIT NONE diff --git a/src/response_solver.F b/src/response_solver.F index 2a819c424d..6e20509f0a 100644 --- a/src/response_solver.F +++ b/src/response_solver.F @@ -147,7 +147,7 @@ MODULE response_solver USE virial_types, ONLY: virial_type USE xtb_ehess, ONLY: xtb_coulomb_hessian USE xtb_ehess_force, ONLY: calc_xtb_ehess_force - USE xtb_matrices, ONLY: xtb_hab_force + USE xtb_hab_force, ONLY: build_xtb_hab_force USE xtb_types, ONLY: get_xtb_atom_param,& xtb_atom_type #include "./base/base_uses.f90" @@ -2606,7 +2606,7 @@ SUBROUTINE response_force_xtb(qs_env, p_env, matrix_hz, ex_env, debug) END IF ! Hcore matrix IF (debug_forces) fodeb(1:3) = force(1)%all_potential(1:3, 1) - CALL xtb_hab_force(qs_env, mpa(1)%matrix) + CALL build_xtb_hab_force(qs_env, mpa(1)%matrix) IF (debug_forces) THEN fodeb(1:3) = force(1)%all_potential(1:3, 1) - fodeb(1:3) CALL para_env%sum(fodeb) diff --git a/src/scf_control_types.F b/src/scf_control_types.F index 2627158c31..9e6951fbaa 100644 --- a/src/scf_control_types.F +++ b/src/scf_control_types.F @@ -136,6 +136,7 @@ MODULE scf_control_types use_cholesky = .FALSE., use_ot = .FALSE., & use_diag = .FALSE., do_outer_scf_reortho = .FALSE., & ignore_convergence_failure = .FALSE. + LOGICAL :: force_scf_calculation = .FALSE. LOGICAL :: non_selfconsistent = .FALSE. INTEGER, DIMENSION(2) :: added_mos = -1 INTEGER :: roks_scheme = -1 @@ -185,6 +186,7 @@ SUBROUTINE scf_c_create(scf_control) scf_control%do_diag_sub = .FALSE. scf_control%use_ot = .FALSE. scf_control%ignore_convergence_failure = .FALSE. + scf_control%force_scf_calculation = .FALSE. scf_control%do_outer_scf_reortho = .TRUE. scf_control%max_diis = 4 scf_control%eps_diis = 0.1_dp @@ -348,6 +350,7 @@ SUBROUTINE scf_c_read_parameters(scf_control, inp_section) scf_control%use_cholesky = .TRUE. END IF CALL section_vals_val_get(scf_section, "IGNORE_CONVERGENCE_FAILURE", l_val=scf_control%ignore_convergence_failure) + CALL section_vals_val_get(scf_section, "FORCE_SCF_CALCULATION", l_val=scf_control%force_scf_calculation) CALL section_vals_val_get(scf_section, "eps_scf", r_val=scf_control%eps_scf) CALL section_vals_val_get(scf_section, "level_shift", r_val=scf_control%level_shift) CALL section_vals_val_get(scf_section, "max_diis", i_val=scf_control%max_diis) @@ -565,7 +568,7 @@ SUBROUTINE scf_c_write_parameters(scf_control, dft_section) keyword => section_get_keyword(section, "SCF_GUESS") CALL keyword_get(keyword, enum=enum) - IF (.NOT. scf_control%non_selfconsistent) THEN + IF (.NOT. scf_control%non_selfconsistent .OR. scf_control%force_scf_calculation) THEN WRITE (UNIT=output_unit, & FMT="(/,/,T2,A,T25,A,T51,A30,/,T25,56('-'),3(/,T25,A,T76,I5),/, "// & "T25,56('-'),4(/,T25,A,T72,ES9.2),/,T25,56('-'), "// & diff --git a/src/spme.F b/src/spme.F index 5c0421b72b..2649b52d95 100644 --- a/src/spme.F +++ b/src/spme.F @@ -27,15 +27,14 @@ MODULE spme ewald_pw_type USE kinds, ONLY: dp USE mathconstants, ONLY: fourpi - USE message_passing, ONLY: mp_comm_type + USE message_passing, ONLY: mp_comm_type,& + mp_para_env_type USE particle_types, ONLY: particle_type USE pme_tools, ONLY: get_center,& set_list USE pw_grid_types, ONLY: pw_grid_type USE pw_grids, ONLY: get_pw_grid_info - USE pw_methods, ONLY: pw_copy,& - pw_derive,& - pw_integral_a2b,& + USE pw_methods, ONLY: pw_integral_a2b,& pw_multiply_with,& pw_transfer USE pw_poisson_methods, ONLY: pw_poisson_rebuild,& @@ -61,7 +60,7 @@ MODULE spme CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'spme' PRIVATE - PUBLIC :: spme_evaluate, spme_potential, spme_forces, get_patch + PUBLIC :: spme_evaluate, spme_potential, spme_forces, spme_virial, get_patch INTERFACE get_patch MODULE PROCEDURE get_patch_a, get_patch_b @@ -110,12 +109,12 @@ SUBROUTINE spme_evaluate(ewald_env, ewald_pw, box, particle_set, & CHARACTER(len=*), PARAMETER :: routineN = 'spme_evaluate' - INTEGER :: handle, i, ig, ipart, j, n, ncore, & - npart, nshell, o_spline, p1, p1_shell + INTEGER :: handle, i, ipart, j, n, ncore, npart, & + nshell, o_spline, p1, p1_shell INTEGER, ALLOCATABLE, DIMENSION(:, :) :: center, core_center, shell_center - INTEGER, DIMENSION(3) :: nd, npts + INTEGER, DIMENSION(3) :: npts LOGICAL :: do_shell - REAL(KIND=dp) :: alpha, dvols, fat1, ffa, ffb + REAL(KIND=dp) :: alpha, dvols, fat1, ffa REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: core_delta, delta, shell_delta REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: rhos REAL(KIND=dp), DIMENSION(3) :: fat @@ -240,8 +239,8 @@ SUBROUTINE spme_evaluate(ewald_env, ewald_pw, box, particle_set, & h_stress) !---------- END OF ELECTROSTATIC CALCULATION -------- - ! Atomic Energy and Stress - IF (atprop%energy .OR. atprop%stress) THEN + ! Atomic Energy + IF (atprop%energy) THEN ALLOCATE (rpot) CALL rs_grid_create(rpot, rs_desc) CALL rs_grid_set_box(grid_spme, rs=rpot) @@ -262,11 +261,6 @@ SUBROUTINE spme_evaluate(ewald_env, ewald_pw, box, particle_set, & IF (atprop%energy) THEN atprop%atener(p1) = atprop%atener(p1) + 0.5_dp*fat1*dvols END IF - IF (atprop%stress) THEN - atprop%atstress(1, 1, p1) = atprop%atstress(1, 1, p1) + 0.5_dp*fat1*dvols - atprop%atstress(2, 2, p1) = atprop%atstress(2, 2, p1) + 0.5_dp*fat1*dvols - atprop%atstress(3, 3, p1) = atprop%atstress(3, 3, p1) + 0.5_dp*fat1*dvols - END IF END DO ! Core-shell model IF (PRESENT(shell_particle_set) .AND. PRESENT(core_particle_set)) THEN @@ -295,40 +289,6 @@ SUBROUTINE spme_evaluate(ewald_env, ewald_pw, box, particle_set, & END IF END DO END IF - IF (atprop%stress) THEN - ffa = (0.5_dp/alpha)**2 - ffb = 1.0_dp/fourpi - DO i = 1, 3 - DO ig = grid_spme%first_gne0, grid_spme%ngpts_cut_local - phi_g%array(ig) = ffb*dphi_g(i)%array(ig)*(ffa*grid_spme%gsq(ig) + 1.0_dp) - phi_g%array(ig) = phi_g%array(ig)*poisson_env%green_fft%influence_fn%array(ig) - END DO - IF (grid_spme%have_g0) phi_g%array(1) = 0.0_dp - DO j = 1, i - nd = 0 - nd(j) = 1 - CALL pw_copy(phi_g, rhob_g) - CALL pw_derive(rhob_g, nd) - CALL pw_multiply_with(rhob_g, green%p3m_charge) - CALL pw_transfer(rhob_g, rhob_r) - CALL transfer_pw2rs(rpot, rhob_r) - - ipart = 0 - DO - CALL set_list(particle_set, npart, center, p1, rden, ipart) - IF (p1 == 0) EXIT - ! calculate function on small boxes - CALL get_patch(particle_set, delta, green, p1, rhos, & - is_core=.FALSE., is_shell=.FALSE., unit_charge=.FALSE., charges=charges) - ! integrate box and potential - CALL dg_sum_patch_force_1d(rpot, rhos, center(:, p1), fat1) - atprop%atstress(i, j, p1) = atprop%atstress(i, j, p1) + fat1*dvols - IF (i /= j) atprop%atstress(j, i, p1) = atprop%atstress(j, i, p1) + fat1*dvols - END DO - - END DO - END DO - END IF CALL rs_grid_release(rpot) DEALLOCATE (rpot) END IF @@ -746,6 +706,155 @@ SUBROUTINE spme_forces(ewald_env, ewald_pw, box, particle_set_a, charges_a, & END SUBROUTINE spme_forces +! ************************************************************************************************** +!> \brief Internal Virial for 1/2 [rho||rho] (rho=mcharge) +!> \param ewald_env ... +!> \param ewald_pw ... +!> \param particle_set ... +!> \param box ... +!> \param mcharge ... +!> \param virial ... +! ************************************************************************************************** + SUBROUTINE spme_virial(ewald_env, ewald_pw, particle_set, box, mcharge, virial) + + TYPE(ewald_environment_type), POINTER :: ewald_env + TYPE(ewald_pw_type), POINTER :: ewald_pw + TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set + TYPE(cell_type), POINTER :: box + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: mcharge + REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT) :: virial + + CHARACTER(len=*), PARAMETER :: routineN = 'spme_virial' + + INTEGER :: handle, i, ipart, j, n, npart, o_spline, & + p1 + INTEGER, ALLOCATABLE, DIMENSION(:, :) :: center + INTEGER, DIMENSION(3) :: npts + REAL(KIND=dp) :: alpha, dvols, ffa, vgc + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: delta + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: rhos + REAL(KIND=dp), DIMENSION(3, 3) :: f_stress, h_stress + TYPE(greens_fn_type), POINTER :: green + TYPE(mp_comm_type) :: group + TYPE(mp_para_env_type), POINTER :: para_env + TYPE(pw_c1d_gs_type), DIMENSION(3) :: dphi_g + TYPE(pw_c1d_gs_type), POINTER :: phi_g, rhob_g + TYPE(pw_grid_type), POINTER :: grid_spme + TYPE(pw_poisson_type), POINTER :: poisson_env + TYPE(pw_pool_type), POINTER :: pw_pool + TYPE(pw_r3d_rs_type), POINTER :: rhob_r + TYPE(realspace_grid_desc_type), POINTER :: rs_desc + TYPE(realspace_grid_type) :: rden, rpot + + CALL timeset(routineN, handle) + !-------------- INITIALISATION --------------------- + virial = 0.0_dp + CALL ewald_env_get(ewald_env, alpha=alpha, o_spline=o_spline, group=group, & + para_env=para_env) + NULLIFY (green, poisson_env, pw_pool) + CALL ewald_pw_get(ewald_pw, pw_big_pool=pw_pool, rs_desc=rs_desc, & + poisson_env=poisson_env) + CALL pw_poisson_rebuild(poisson_env) + green => poisson_env%green_fft + grid_spme => pw_pool%pw_grid + + CALL get_pw_grid_info(grid_spme, dvol=dvols, npts=npts) + + npart = SIZE(particle_set) + + n = o_spline + ALLOCATE (rhos(n, n, n)) + + CALL rs_grid_create(rden, rs_desc) + CALL rs_grid_set_box(grid_spme, rs=rden) + CALL rs_grid_zero(rden) + + ALLOCATE (center(3, npart), delta(3, npart)) + CALL get_center(particle_set, box, center, delta, npts, n) + + !-------------- DENSITY CALCULATION ---------------- + ipart = 0 + DO + CALL set_list(particle_set, npart, center, p1, rden, ipart) + IF (p1 == 0) EXIT + + ! calculate function on small boxes + CALL get_patch(particle_set, delta, green, p1, rhos, is_core=.FALSE., & + is_shell=.FALSE., unit_charge=.TRUE.) + rhos(:, :, :) = rhos(:, :, :)*mcharge(p1) + + ! add boxes to real space grid (big box) + CALL dg_sum_patch(rden, rhos, center(:, p1)) + END DO + + NULLIFY (rhob_r) + ALLOCATE (rhob_r) + CALL pw_pool%create_pw(rhob_r) + + CALL transfer_rs2pw(rden, rhob_r) + + ! transform density to G space and add charge function + NULLIFY (rhob_g) + ALLOCATE (rhob_g) + CALL pw_pool%create_pw(rhob_g) + CALL pw_transfer(rhob_r, rhob_g) + ! update charge function + CALL pw_multiply_with(rhob_g, green%p3m_charge) + + !-------------- ELECTROSTATIC CALCULATION ----------- + + ! allocate intermediate arrays + DO i = 1, 3 + CALL pw_pool%create_pw(dphi_g(i)) + END DO + NULLIFY (phi_g) + ALLOCATE (phi_g) + CALL pw_pool%create_pw(phi_g) + CALL pw_poisson_solve(poisson_env, rhob_g, vgc, phi_g, dphi_g, h_stress=h_stress) + + CALL rs_grid_create(rpot, rs_desc) + CALL rs_grid_set_box(grid_spme, rs=rpot) + + CALL pw_pool%give_back_pw(rhob_g) + DEALLOCATE (rhob_g) + + CALL rs_grid_zero(rpot) + CALL pw_multiply_with(phi_g, green%p3m_charge) + CALL pw_transfer(phi_g, rhob_r) + CALL pw_pool%give_back_pw(phi_g) + DEALLOCATE (phi_g) + CALL transfer_pw2rs(rpot, rhob_r) + + !---------- END OF ELECTROSTATIC CALCULATION -------- + + !------------- STRESS TENSOR CALCULATION ------------ + + DO i = 1, 3 + DO j = i, 3 + f_stress(i, j) = pw_integral_a2b(dphi_g(i), dphi_g(j)) + f_stress(j, i) = f_stress(i, j) + END DO + END DO + ffa = (1.0_dp/fourpi)*(0.5_dp/alpha)**2 + virial = virial - (ffa*f_stress - h_stress)/REAL(para_env%num_pe, dp) + + !--------END OF STRESS TENSOR CALCULATION ----------- + + DO i = 1, 3 + CALL pw_pool%give_back_pw(dphi_g(i)) + END DO + CALL pw_pool%give_back_pw(rhob_r) + DEALLOCATE (rhob_r) + + CALL rs_grid_release(rden) + CALL rs_grid_release(rpot) + DEALLOCATE (rhos) + DEALLOCATE (center, delta) + + CALL timestop(handle) + + END SUBROUTINE spme_virial + ! ************************************************************************************************** !> \brief Calculates local density in a small box !> \param part ... diff --git a/src/subsys/atprop_types.F b/src/subsys/atprop_types.F index 8ed2eb78fb..888d82913f 100644 --- a/src/subsys/atprop_types.F +++ b/src/subsys/atprop_types.F @@ -30,7 +30,6 @@ MODULE atprop_types ! ************************************************************************************************** TYPE atprop_type LOGICAL :: energy = .FALSE. - LOGICAL :: stress = .FALSE. REAL(KIND=dp), DIMENSION(:), POINTER :: atener => NULL() REAL(KIND=dp), DIMENSION(:), POINTER :: ateb => NULL() REAL(KIND=dp), DIMENSION(:), POINTER :: atexc => NULL() @@ -40,7 +39,6 @@ MODULE atprop_types REAL(KIND=dp), DIMENSION(:), POINTER :: atecc => NULL() REAL(KIND=dp), DIMENSION(:), POINTER :: ate1c => NULL() REAL(KIND=dp), DIMENSION(:), POINTER :: atecoul => NULL() - REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: atstress => NULL() END TYPE atprop_type CONTAINS @@ -78,15 +76,6 @@ SUBROUTINE atprop_init(atprop_env, natom) CALL atprop_array_release(atprop_env%ate1c) END IF - IF (atprop_env%stress) THEN - IF (ASSOCIATED(atprop_env%atstress)) THEN - CPASSERT(SIZE(atprop_env%atstress, 3) == natom) - ELSE - ALLOCATE (atprop_env%atstress(3, 3, natom)) - END IF - atprop_env%atstress = 0._dp - END IF - END SUBROUTINE atprop_init ! ************************************************************************************************** @@ -154,10 +143,6 @@ SUBROUTINE atprop_release(atprop_env) CALL atprop_array_release(atprop_env%atecc) CALL atprop_array_release(atprop_env%ate1c) CALL atprop_array_release(atprop_env%atecoul) - ! stress - IF (ASSOCIATED(atprop_env%atstress)) THEN - DEALLOCATE (atprop_env%atstress) - END IF ! atprop type DEALLOCATE (atprop_env) END IF diff --git a/src/xtb_coulomb.F b/src/xtb_coulomb.F index 5687f95a7e..577603ac01 100644 --- a/src/xtb_coulomb.F +++ b/src/xtb_coulomb.F @@ -201,11 +201,7 @@ SUBROUTINE build_xtb_coulomb(qs_env, ks_matrix, rho, charges, mcharge, energy, & ! loop over all atom pairs (sab_xtbe) kg = xtb_control%kg NULLIFY (n_list) - IF (xtb_control%old_coulomb_damping) THEN - CALL get_qs_env(qs_env=qs_env, sab_orb=n_list) - ELSE - CALL get_qs_env(qs_env=qs_env, sab_xtbe=n_list) - END IF + CALL get_qs_env(qs_env=qs_env, sab_xtbe=n_list) CALL neighbor_list_iterator_create(nl_iterator, n_list) DO WHILE (neighbor_list_iterate(nl_iterator) == 0) CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, & @@ -249,10 +245,6 @@ SUBROUTINE build_xtb_coulomb(qs_env, ks_matrix, rho, charges, mcharge, energy, & fi = 1.0_dp IF (iatom == jatom) fi = 0.5_dp CALL virial_pair_force(virial%pv_virial, fi, fij, rij) - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, iatom), fi*0.5_dp, fij, rij) - CALL virial_pair_force(atprop%atstress(:, :, jatom), fi*0.5_dp, fij, rij) - END IF END IF END IF END IF @@ -272,21 +264,19 @@ SUBROUTINE build_xtb_coulomb(qs_env, ks_matrix, rho, charges, mcharge, energy, & CALL get_cell(cell=cell, periodic=periodic, deth=deth) CALL ewald_env_get(ewald_env, alpha=alpha, ewald_type=ewald_type) CALL get_qs_env(qs_env=qs_env, sab_tbe=n_list) - CALL tb_ewald_overlap(gmcharge, mcharge, alpha, n_list, virial, & - use_virial, atprop=atprop) + CALL tb_ewald_overlap(gmcharge, mcharge, alpha, n_list, virial, use_virial) SELECT CASE (ewald_type) CASE DEFAULT CPABORT("Invalid Ewald type") CASE (do_ewald_none) - CPABORT("Not allowed with DFTB") + CPABORT("Not allowed with xTB/DFTB") CASE (do_ewald_ewald) - CPABORT("Standard Ewald not implemented in DFTB") + CPABORT("Standard Ewald not implemented in xTB/DFTB") CASE (do_ewald_pme) - CPABORT("PME not implemented in DFTB") + CPABORT("PME not implemented in xTB/DFTB") CASE (do_ewald_spme) CALL tb_spme_evaluate(ewald_env, ewald_pw, particle_set, cell, & - gmcharge, mcharge, calculate_forces, virial, & - use_virial, atprop=atprop) + gmcharge, mcharge, calculate_forces, virial, use_virial) END SELECT ELSE ! direct sum @@ -525,10 +515,6 @@ SUBROUTINE build_xtb_coulomb(qs_env, ks_matrix, rho, charges, mcharge, energy, & fi = 1.0_dp IF (iatom == jatom) fi = 0.5_dp CALL virial_pair_force(virial%pv_virial, fi, fij, rij) - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, iatom), fi*0.5_dp, fij, rij) - CALL virial_pair_force(atprop%atstress(:, :, jatom), fi*0.5_dp, fij, rij) - END IF END IF END DO END DO @@ -620,10 +606,6 @@ SUBROUTINE build_xtb_coulomb(qs_env, ks_matrix, rho, charges, mcharge, energy, & fi = 1.0_dp IF (iatom == jatom) fi = 0.5_dp CALL virial_pair_force(virial%pv_virial, fi, fij, rij) - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, iatom), fi*0.5_dp, fij, rij) - CALL virial_pair_force(atprop%atstress(:, :, jatom), fi*0.5_dp, fij, rij) - END IF END IF END IF END IF diff --git a/src/xtb_eeq.F b/src/xtb_eeq.F new file mode 100644 index 0000000000..e187407f42 --- /dev/null +++ b/src/xtb_eeq.F @@ -0,0 +1,491 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2024 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \brief Calculation of charge equilibration in xTB +!> \author JGH +! ************************************************************************************************** +MODULE xtb_eeq + USE atomic_kind_types, ONLY: atomic_kind_type,& + get_atomic_kind_set + USE atprop_types, ONLY: atprop_array_init,& + atprop_type + USE cell_types, ONLY: cell_type,& + pbc + USE cp_blacs_env, ONLY: cp_blacs_env_type + USE cp_control_types, ONLY: dft_control_type,& + xtb_control_type + USE cp_log_handling, ONLY: cp_logger_get_default_unit_nr + USE distribution_1d_types, ONLY: distribution_1d_type + USE eeq_input, ONLY: eeq_solver_type + USE eeq_method, ONLY: eeq_efield_energy,& + eeq_efield_force_loc,& + eeq_efield_force_periodic,& + eeq_efield_pot,& + eeq_solver + USE ewald_environment_types, ONLY: ewald_env_get,& + ewald_environment_type + USE ewald_pw_types, ONLY: ewald_pw_type + USE kinds, ONLY: dp + USE mathconstants, ONLY: oorootpi + USE message_passing, ONLY: mp_para_env_type + USE particle_types, ONLY: particle_type + USE qs_dispersion_cnum, ONLY: dcnum_type + USE qs_environment_types, ONLY: get_qs_env,& + qs_environment_type + USE qs_force_types, ONLY: qs_force_type + USE qs_kind_types, ONLY: get_qs_kind,& + qs_kind_type + USE qs_neighbor_list_types, ONLY: get_iterator_info,& + neighbor_list_iterate,& + neighbor_list_iterator_create,& + neighbor_list_iterator_p_type,& + neighbor_list_iterator_release,& + neighbor_list_set_p_type + USE spme, ONLY: spme_forces,& + spme_virial + USE virial_methods, ONLY: virial_pair_force + USE virial_types, ONLY: virial_type + USE xtb_types, ONLY: get_xtb_atom_param,& + xtb_atom_type +#include "./base/base_uses.f90" + + IMPLICIT NONE + + PRIVATE + + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xtb_eeq' + + PUBLIC :: xtb_eeq_calculation, xtb_eeq_forces + +CONTAINS + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param charges ... +!> \param cnumbers ... +!> \param eeq_sparam ... +!> \param eeq_energy ... +!> \param ef_energy ... +!> \param lambda ... +! ************************************************************************************************** + SUBROUTINE xtb_eeq_calculation(qs_env, charges, cnumbers, & + eeq_sparam, eeq_energy, ef_energy, lambda) + + TYPE(qs_environment_type), POINTER :: qs_env + REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: charges + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: cnumbers + TYPE(eeq_solver_type), INTENT(IN) :: eeq_sparam + REAL(KIND=dp), INTENT(INOUT) :: eeq_energy, ef_energy, lambda + + CHARACTER(len=*), PARAMETER :: routineN = 'xtb_eeq_calculation' + + INTEGER :: enshift_type, handle, iatom, ikind, & + iunit, jkind, natom, nkind + INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of + LOGICAL :: defined, do_ewald + REAL(KIND=dp) :: ala, alb, cn, esg, gama, kappa, scn, & + sgamma, totalcharge, xi + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: chia, efr, gam + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: gab + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(atprop_type), POINTER :: atprop + TYPE(cell_type), POINTER :: cell + TYPE(cp_blacs_env_type), POINTER :: blacs_env + TYPE(dft_control_type), POINTER :: dft_control + TYPE(ewald_environment_type), POINTER :: ewald_env + TYPE(ewald_pw_type), POINTER :: ewald_pw + TYPE(mp_para_env_type), POINTER :: para_env + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b + TYPE(xtb_control_type), POINTER :: xtb_control + + CALL timeset(routineN, handle) + + iunit = cp_logger_get_default_unit_nr() + + CALL get_qs_env(qs_env, & + qs_kind_set=qs_kind_set, & + atomic_kind_set=atomic_kind_set, & + particle_set=particle_set, & + cell=cell, & + atprop=atprop, & + dft_control=dft_control) + CALL get_qs_env(qs_env, nkind=nkind, natom=natom) + + xtb_control => dft_control%qs_control%xtb_control + + totalcharge = dft_control%charge + + IF (atprop%energy) THEN + CALL atprop_array_init(atprop%atecoul, natom) + END IF + + ! gamma[a,b] + ALLOCATE (gab(nkind, nkind), gam(nkind)) + gab = 0.0_dp + gam = 0.0_dp + DO ikind = 1, nkind + CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) + CALL get_xtb_atom_param(xtb_atom_a, defined=defined) + IF (.NOT. defined) CYCLE + CALL get_xtb_atom_param(xtb_atom_a, alpg=ala, eta=gama) + gam(ikind) = gama + DO jkind = 1, nkind + CALL get_qs_kind(qs_kind_set(jkind), xtb_parameter=xtb_atom_b) + CALL get_xtb_atom_param(xtb_atom_b, defined=defined) + IF (.NOT. defined) CYCLE + CALL get_xtb_atom_param(xtb_atom_b, alpg=alb) + ! + gab(ikind, jkind) = SQRT(1._dp/(ala*ala + alb*alb)) + ! + END DO + END DO + + ! Chi[a,a] + enshift_type = xtb_control%enshift_type + IF (enshift_type == 0) THEN + enshift_type = 2 + IF (ALL(cell%perd == 0)) enshift_type = 1 + END IF + sgamma = 8.0_dp ! see D4 for periodic systems paper + esg = 1.0_dp + EXP(sgamma) + ALLOCATE (chia(natom)) + CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of) + DO iatom = 1, natom + ikind = kind_of(iatom) + CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) + CALL get_xtb_atom_param(xtb_atom_a, xi=xi, kappa0=kappa) + ! + IF (enshift_type == 1) THEN + scn = SQRT(cnumbers(iatom)) + 1.0e-14_dp + ELSE IF (enshift_type == 2) THEN + cn = cnumbers(iatom)/esg + scn = LOG(esg/(esg - cnumbers(iatom))) + ELSE + CPABORT("Unknown enshift_type") + END IF + chia(iatom) = xi - kappa*scn + ! + END DO + + ef_energy = 0.0_dp + IF (dft_control%apply_period_efield .OR. dft_control%apply_efield .OR. & + dft_control%apply_efield_field) THEN + ALLOCATE (efr(natom)) + efr(1:natom) = 0.0_dp + CALL eeq_efield_pot(qs_env, efr) + chia(1:natom) = chia(1:natom) + efr(1:natom) + END IF + + do_ewald = xtb_control%do_ewald + + CALL get_qs_env(qs_env, para_env=para_env, blacs_env=blacs_env) + IF (do_ewald) THEN + CALL get_qs_env(qs_env=qs_env, & + ewald_env=ewald_env, ewald_pw=ewald_pw) + CALL eeq_solver(charges, lambda, eeq_energy, & + particle_set, kind_of, cell, chia, gam, gab, & + para_env, blacs_env, dft_control, eeq_sparam, & + totalcharge=totalcharge, ewald=do_ewald, & + ewald_env=ewald_env, ewald_pw=ewald_pw, iounit=iunit) + ELSE + CALL eeq_solver(charges, lambda, eeq_energy, & + particle_set, kind_of, cell, chia, gam, gab, & + para_env, blacs_env, dft_control, eeq_sparam, & + totalcharge=totalcharge, iounit=iunit) + END IF + + IF (dft_control%apply_period_efield .OR. dft_control%apply_efield .OR. & + dft_control%apply_efield_field) THEN + CALL eeq_efield_energy(qs_env, charges, ef_energy) + eeq_energy = eeq_energy - SUM(charges*efr) + DEALLOCATE (efr) + END IF + + DEALLOCATE (gab, gam, chia) + + CALL timestop(handle) + + END SUBROUTINE xtb_eeq_calculation + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param charges ... +!> \param dcharges ... +!> \param cnumbers ... +!> \param dcnum ... +!> \param eeq_sparam ... +! ************************************************************************************************** + SUBROUTINE xtb_eeq_forces(qs_env, charges, dcharges, cnumbers, dcnum, eeq_sparam) + + TYPE(qs_environment_type), POINTER :: qs_env + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: charges, dcharges, cnumbers + TYPE(dcnum_type), DIMENSION(:), INTENT(IN) :: dcnum + TYPE(eeq_solver_type), INTENT(IN) :: eeq_sparam + + CHARACTER(len=*), PARAMETER :: routineN = 'xtb_eeq_forces' + + INTEGER :: atom_a, atom_b, atom_c, enshift_type, & + handle, i, ia, iatom, ikind, iunit, & + jatom, jkind, katom, kkind, natom, & + nkind + INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of + LOGICAL :: defined, do_ewald, use_virial + REAL(KIND=dp) :: ala, alb, alpha, cn, ctot, dr, dr2, drk, & + elag, esg, gam2, gama, grc, kappa, & + qlam, qq, qq1, qq2, rcut, scn, sgamma, & + totalcharge, xi + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: gam + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: epforce, gab + REAL(KIND=dp), DIMENSION(3) :: fdik, ri, rij, rik, rj + REAL(KIND=dp), DIMENSION(3, 3) :: pvir + REAL(KIND=dp), DIMENSION(:), POINTER :: chrgx, dchia, qlag + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(atprop_type), POINTER :: atprop + TYPE(cell_type), POINTER :: cell + TYPE(cp_blacs_env_type), POINTER :: blacs_env + TYPE(dft_control_type), POINTER :: dft_control + TYPE(distribution_1d_type), POINTER :: local_particles + TYPE(ewald_environment_type), POINTER :: ewald_env + TYPE(ewald_pw_type), POINTER :: ewald_pw + TYPE(mp_para_env_type), POINTER :: para_env + TYPE(neighbor_list_iterator_p_type), & + DIMENSION(:), POINTER :: nl_iterator + TYPE(neighbor_list_set_p_type), DIMENSION(:), & + POINTER :: sab_tbe + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + TYPE(qs_force_type), DIMENSION(:), POINTER :: force + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + TYPE(virial_type), POINTER :: virial + TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b + TYPE(xtb_control_type), POINTER :: xtb_control + + CALL timeset(routineN, handle) + + iunit = cp_logger_get_default_unit_nr() + + CALL get_qs_env(qs_env, & + qs_kind_set=qs_kind_set, & + atomic_kind_set=atomic_kind_set, & + particle_set=particle_set, & + atprop=atprop, & + force=force, & + virial=virial, & + cell=cell, & + dft_control=dft_control) + CALL get_qs_env(qs_env, nkind=nkind, natom=natom) + use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer) + + xtb_control => dft_control%qs_control%xtb_control + + totalcharge = dft_control%charge + + CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, & + atom_of_kind=atom_of_kind, kind_of=kind_of) + + ! gamma[a,b] + ALLOCATE (gab(nkind, nkind), gam(nkind)) + gab = 0.0_dp + DO ikind = 1, nkind + CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) + CALL get_xtb_atom_param(xtb_atom_a, defined=defined) + IF (.NOT. defined) CYCLE + CALL get_xtb_atom_param(xtb_atom_a, alpg=ala, eta=gama) + gam(ikind) = gama + DO jkind = 1, nkind + CALL get_qs_kind(qs_kind_set(jkind), xtb_parameter=xtb_atom_b) + CALL get_xtb_atom_param(xtb_atom_b, defined=defined) + IF (.NOT. defined) CYCLE + CALL get_xtb_atom_param(xtb_atom_b, alpg=alb) + ! + gab(ikind, jkind) = SQRT(1._dp/(ala*ala + alb*alb)) + ! + END DO + END DO + + ALLOCATE (qlag(natom)) + + do_ewald = xtb_control%do_ewald + + CALL get_qs_env(qs_env, para_env=para_env, blacs_env=blacs_env) + IF (do_ewald) THEN + CALL get_qs_env(qs_env=qs_env, & + ewald_env=ewald_env, ewald_pw=ewald_pw) + CALL eeq_solver(qlag, qlam, elag, & + particle_set, kind_of, cell, -dcharges, gam, gab, & + para_env, blacs_env, dft_control, eeq_sparam, & + ewald=do_ewald, ewald_env=ewald_env, ewald_pw=ewald_pw, iounit=iunit) + ELSE + CALL eeq_solver(qlag, qlam, elag, & + particle_set, kind_of, cell, -dcharges, gam, gab, & + para_env, blacs_env, dft_control, eeq_sparam, iounit=iunit) + END IF + + enshift_type = xtb_control%enshift_type + IF (enshift_type == 0) THEN + enshift_type = 2 + IF (ALL(cell%perd == 0)) enshift_type = 1 + END IF + sgamma = 8.0_dp ! see D4 for periodic systems paper + esg = 1.0_dp + EXP(sgamma) + ALLOCATE (chrgx(natom), dchia(natom)) + DO iatom = 1, natom + ikind = kind_of(iatom) + CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) + CALL get_xtb_atom_param(xtb_atom_a, xi=xi, kappa0=kappa) + ! + ctot = 0.5_dp*(charges(iatom) - qlag(iatom)) + IF (enshift_type == 1) THEN + scn = SQRT(cnumbers(iatom)) + 1.0e-14_dp + dchia(iatom) = -ctot*kappa/scn + ELSE IF (enshift_type == 2) THEN + cn = cnumbers(iatom) + scn = 1.0_dp/(esg - cn) + dchia(iatom) = -ctot*kappa*scn + ELSE + CPABORT("Unknown enshift_type") + END IF + END DO + + ! Efield + IF (dft_control%apply_period_efield) THEN + CALL eeq_efield_force_periodic(qs_env, charges, qlag) + ELSE IF (dft_control%apply_efield) THEN + CALL eeq_efield_force_loc(qs_env, charges, qlag) + ELSE IF (dft_control%apply_efield_field) THEN + CPABORT("apply field") + END IF + + ! Forces from q*X + CALL get_qs_env(qs_env=qs_env, & + local_particles=local_particles) + DO ikind = 1, nkind + DO ia = 1, local_particles%n_el(ikind) + iatom = local_particles%list(ikind)%array(ia) + atom_a = atom_of_kind(iatom) + DO i = 1, dcnum(iatom)%neighbors + katom = dcnum(iatom)%nlist(i) + kkind = kind_of(katom) + atom_c = atom_of_kind(katom) + rik = dcnum(iatom)%rik(:, i) + drk = SQRT(SUM(rik(:)**2)) + IF (drk > 1.e-3_dp) THEN + fdik(:) = dchia(iatom)*dcnum(iatom)%dvals(i)*rik(:)/drk + force(ikind)%rho_elec(:, atom_a) = force(ikind)%rho_elec(:, atom_a) - fdik(:) + force(kkind)%rho_elec(:, atom_c) = force(kkind)%rho_elec(:, atom_c) + fdik(:) + IF (use_virial) THEN + CALL virial_pair_force(virial%pv_virial, -1._dp, fdik, rik) + END IF + END IF + END DO + END DO + END DO + + ! Forces from (0.5*q+l)*dA/dR*q + IF (do_ewald) THEN + CALL get_qs_env(qs_env, sab_tbe=sab_tbe) + CALL ewald_env_get(ewald_env, alpha=alpha, rcut=rcut) + rcut = 2.0_dp*rcut + CALL neighbor_list_iterator_create(nl_iterator, sab_tbe) + DO WHILE (neighbor_list_iterate(nl_iterator) == 0) + CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, & + iatom=iatom, jatom=jatom, r=rij) + atom_a = atom_of_kind(iatom) + atom_b = atom_of_kind(jatom) + ! + dr2 = SUM(rij**2) + dr = SQRT(dr2) + IF (dr > rcut .OR. dr < 1.E-6_dp) CYCLE + qq = (0.5_dp*charges(iatom) - qlag(iatom))*charges(jatom) + gama = gab(ikind, jkind) + gam2 = gama*gama + grc = 2._dp*gama*EXP(-gam2*dr2)*oorootpi/dr - erf(gama*dr)/dr2 & + - 2._dp*alpha*EXP(-alpha**2*dr2)*oorootpi/dr + erf(alpha*dr)/dr2 + qq1 = (0.5_dp*charges(iatom) - qlag(iatom))*charges(jatom) + qq2 = (0.5_dp*charges(jatom) - qlag(jatom))*charges(iatom) + fdik(:) = -qq1*grc*rij(:)/dr + force(ikind)%rho_elec(:, atom_a) = force(ikind)%rho_elec(:, atom_a) + fdik(:) + force(jkind)%rho_elec(:, atom_b) = force(jkind)%rho_elec(:, atom_b) - fdik(:) + IF (use_virial) THEN + CALL virial_pair_force(virial%pv_virial, 1._dp, fdik, rij) + END IF + fdik(:) = qq2*grc*rij(:)/dr + force(ikind)%rho_elec(:, atom_a) = force(ikind)%rho_elec(:, atom_a) - fdik(:) + force(jkind)%rho_elec(:, atom_b) = force(jkind)%rho_elec(:, atom_b) + fdik(:) + IF (use_virial) THEN + CALL virial_pair_force(virial%pv_virial, -1._dp, fdik, rij) + END IF + END DO + CALL neighbor_list_iterator_release(nl_iterator) + ELSE + DO ikind = 1, nkind + DO ia = 1, local_particles%n_el(ikind) + iatom = local_particles%list(ikind)%array(ia) + atom_a = atom_of_kind(iatom) + ri(1:3) = particle_set(iatom)%r(1:3) + DO jatom = 1, natom + IF (iatom == jatom) CYCLE + jkind = kind_of(jatom) + atom_b = atom_of_kind(jatom) + qq = (0.5_dp*charges(iatom) - qlag(iatom))*charges(jatom) + rj(1:3) = particle_set(jatom)%r(1:3) + rij(1:3) = ri(1:3) - rj(1:3) + rij = pbc(rij, cell) + dr2 = SUM(rij**2) + dr = SQRT(dr2) + gama = gab(ikind, jkind) + gam2 = gama*gama + grc = 2._dp*gama*EXP(-gam2*dr2)*oorootpi/dr - erf(gama*dr)/dr2 + fdik(:) = qq*grc*rij(:)/dr + force(ikind)%rho_elec(:, atom_a) = force(ikind)%rho_elec(:, atom_a) + fdik(:) + force(jkind)%rho_elec(:, atom_b) = force(jkind)%rho_elec(:, atom_b) - fdik(:) + END DO + END DO + END DO + END IF + + ! Forces from Ewald potential: (q+l)*A*q + IF (do_ewald) THEN + ALLOCATE (epforce(3, natom)) + epforce = 0.0_dp + dchia = -charges + qlag + chrgx = charges + CALL spme_forces(ewald_env, ewald_pw, cell, particle_set, chrgx, & + particle_set, dchia, epforce) + dchia = charges + chrgx = qlag + CALL spme_forces(ewald_env, ewald_pw, cell, particle_set, chrgx, & + particle_set, dchia, epforce) + DO iatom = 1, natom + ikind = kind_of(iatom) + i = atom_of_kind(iatom) + force(ikind)%rho_elec(:, i) = force(ikind)%rho_elec(:, i) + epforce(:, iatom) + END DO + DEALLOCATE (epforce) + + ! virial + IF (use_virial) THEN + chrgx = charges - qlag + CALL spme_virial(ewald_env, ewald_pw, particle_set, cell, chrgx, pvir) + virial%pv_virial = virial%pv_virial + pvir + chrgx = qlag + CALL spme_virial(ewald_env, ewald_pw, particle_set, cell, chrgx, pvir) + virial%pv_virial = virial%pv_virial - pvir + END IF + END IF + + DEALLOCATE (gab, chrgx, dchia, qlag) + + CALL timestop(handle) + + END SUBROUTINE xtb_eeq_forces + +END MODULE xtb_eeq diff --git a/src/xtb_ehess.F b/src/xtb_ehess.F index c5de927f97..d515ec11d6 100644 --- a/src/xtb_ehess.F +++ b/src/xtb_ehess.F @@ -141,11 +141,7 @@ SUBROUTINE xtb_coulomb_hessian(qs_env, ks_matrix, charges1, mcharge1, mcharge) ! loop over all atom pairs (sab_xtbe) kg = xtb_control%kg NULLIFY (n_list) - IF (xtb_control%old_coulomb_damping) THEN - CALL get_qs_env(qs_env=qs_env, sab_orb=n_list) - ELSE - CALL get_qs_env(qs_env=qs_env, sab_xtbe=n_list) - END IF + CALL get_qs_env(qs_env=qs_env, sab_xtbe=n_list) CALL neighbor_list_iterator_create(nl_iterator, n_list) DO WHILE (neighbor_list_iterate(nl_iterator) == 0) CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, & diff --git a/src/xtb_ehess_force.F b/src/xtb_ehess_force.F index 7697f81312..2e110ec1a9 100644 --- a/src/xtb_ehess_force.F +++ b/src/xtb_ehess_force.F @@ -179,11 +179,7 @@ SUBROUTINE calc_xtb_ehess_force(qs_env, matrix_p0, matrix_p1, charges0, mcharge0 ! loop over all atom pairs (sab_xtbe) kg = xtb_control%kg NULLIFY (n_list) - IF (xtb_control%old_coulomb_damping) THEN - CALL get_qs_env(qs_env=qs_env, sab_orb=n_list) - ELSE - CALL get_qs_env(qs_env=qs_env, sab_xtbe=n_list) - END IF + CALL get_qs_env(qs_env=qs_env, sab_xtbe=n_list) CALL neighbor_list_iterator_create(nl_iterator, n_list) DO WHILE (neighbor_list_iterate(nl_iterator) == 0) CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, & diff --git a/src/xtb_hab_force.F b/src/xtb_hab_force.F new file mode 100644 index 0000000000..a39560f69e --- /dev/null +++ b/src/xtb_hab_force.F @@ -0,0 +1,486 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2024 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \brief Calculation of xTB Hamiltonian derivative +!> Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov +!> JCTC 13, 1989-2009, (2017) +!> DOI: 10.1021/acs.jctc.7b00118 +!> \author JGH +! ************************************************************************************************** +MODULE xtb_hab_force + USE ai_contraction, ONLY: block_add,& + contraction + USE ai_overlap, ONLY: overlap_ab + USE atomic_kind_types, ONLY: atomic_kind_type,& + get_atomic_kind_set + USE basis_set_types, ONLY: gto_basis_set_p_type,& + gto_basis_set_type + USE block_p_types, ONLY: block_p_type + USE cp_control_types, ONLY: dft_control_type,& + xtb_control_type + USE cp_dbcsr_api, ONLY: dbcsr_create,& + dbcsr_finalize,& + dbcsr_get_block_p,& + dbcsr_p_type,& + dbcsr_type + USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_type + USE kinds, ONLY: dp + USE message_passing, ONLY: mp_para_env_type + USE orbital_pointers, ONLY: ncoset + USE particle_types, ONLY: particle_type + USE qs_dispersion_cnum, ONLY: cnumber_init,& + cnumber_release,& + dcnum_type + USE qs_environment_types, ONLY: get_qs_env,& + qs_environment_type + USE qs_force_types, ONLY: qs_force_type + USE qs_integral_utils, ONLY: basis_set_list_setup,& + get_memory_usage + USE qs_kind_types, ONLY: get_qs_kind,& + qs_kind_type + USE qs_ks_types, ONLY: qs_ks_env_type + USE qs_neighbor_list_types, ONLY: get_iterator_info,& + neighbor_list_iterate,& + neighbor_list_iterator_create,& + neighbor_list_iterator_p_type,& + neighbor_list_iterator_release,& + neighbor_list_set_p_type + USE qs_overlap, ONLY: create_sab_matrix + USE xtb_hcore, ONLY: gfn1_huckel,& + gfn1_kpair + USE xtb_types, ONLY: get_xtb_atom_param,& + xtb_atom_type +#include "./base/base_uses.f90" + + IMPLICIT NONE + + PRIVATE + + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xtb_hab_force' + + PUBLIC :: build_xtb_hab_force + +CONTAINS + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param p_matrix ... +! ************************************************************************************************** + SUBROUTINE build_xtb_hab_force(qs_env, p_matrix) + + TYPE(qs_environment_type), POINTER :: qs_env + TYPE(dbcsr_type), POINTER :: p_matrix + + CHARACTER(LEN=*), PARAMETER :: routineN = 'build_xtb_hab_force' + + INTEGER :: atom_a, atom_b, atom_c, handle, i, iatom, ic, icol, ikind, img, ir, irow, iset, & + j, jatom, jkind, jset, katom, kkind, la, lb, ldsab, maxder, n1, n2, na, natom, natorb_a, & + natorb_b, nb, ncoa, ncob, nderivatives, nimg, nkind, nsa, nsb, nseta, nsetb, sgfa, sgfb, & + za, zb + INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of + INTEGER, DIMENSION(25) :: laoa, laob, naoa, naob + INTEGER, DIMENSION(3) :: cell + INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & + npgfb, nsgfa, nsgfb + INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb + LOGICAL :: defined, diagblock, found, use_virial + REAL(KIND=dp) :: dfp, dhij, dr, drk, drx, f0, fhua, fhub, & + fhud, foab, hij, rcova, rcovab, rcovb, & + rrab + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: cnumbers + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: dfblock, dhuckel, huckel, owork + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: oint, sint + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: kijab + REAL(KIND=dp), DIMENSION(3) :: fdik, fdika, fdikb, force_ab, rij, rik + REAL(KIND=dp), DIMENSION(5) :: dpia, dpib, kpolya, kpolyb, pia, pib + REAL(KIND=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b + REAL(KIND=dp), DIMENSION(:, :), POINTER :: fblock, pblock, rpgfa, rpgfb, sblock, & + scon_a, scon_b, zeta, zetb + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(block_p_type), DIMENSION(2:4) :: dsblocks + TYPE(cp_logger_type), POINTER :: logger + TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_s + TYPE(dcnum_type), ALLOCATABLE, DIMENSION(:) :: dcnum + TYPE(dft_control_type), POINTER :: dft_control + TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list + TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b + TYPE(mp_para_env_type), POINTER :: para_env + TYPE(neighbor_list_iterator_p_type), & + DIMENSION(:), POINTER :: nl_iterator + TYPE(neighbor_list_set_p_type), DIMENSION(:), & + POINTER :: sab_orb + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + TYPE(qs_force_type), DIMENSION(:), POINTER :: force + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + TYPE(qs_ks_env_type), POINTER :: ks_env + TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b + TYPE(xtb_control_type), POINTER :: xtb_control + + CALL timeset(routineN, handle) + + NULLIFY (logger) + logger => cp_get_default_logger() + + NULLIFY (matrix_h, matrix_s, atomic_kind_set, qs_kind_set, sab_orb) + + CALL get_qs_env(qs_env=qs_env, & + atomic_kind_set=atomic_kind_set, & + qs_kind_set=qs_kind_set, & + dft_control=dft_control, & + para_env=para_env, & + sab_orb=sab_orb) + + CPASSERT(dft_control%qs_control%xtb_control%gfn_type == 1) + + nkind = SIZE(atomic_kind_set) + xtb_control => dft_control%qs_control%xtb_control + nimg = dft_control%nimages + nderivatives = 1 + maxder = ncoset(nderivatives) + + NULLIFY (particle_set) + CALL get_qs_env(qs_env=qs_env, particle_set=particle_set) + natom = SIZE(particle_set) + CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, & + atom_of_kind=atom_of_kind, kind_of=kind_of) + + NULLIFY (force) + CALL get_qs_env(qs_env=qs_env, force=force) + use_virial = .FALSE. + CPASSERT(nimg == 1) + + ! set up basis set lists + ALLOCATE (basis_set_list(nkind)) + CALL basis_set_list_setup(basis_set_list, "ORB", qs_kind_set) + + ! allocate overlap matrix + CALL get_qs_env(qs_env=qs_env, ks_env=ks_env) + CALL dbcsr_allocate_matrix_set(matrix_s, maxder, nimg) + CALL create_sab_matrix(ks_env, matrix_s, "xTB OVERLAP MATRIX", basis_set_list, basis_set_list, & + sab_orb, .TRUE.) + ! initialize H matrix + CALL dbcsr_allocate_matrix_set(matrix_h, 1, nimg) + DO img = 1, nimg + ALLOCATE (matrix_h(1, img)%matrix) + CALL dbcsr_create(matrix_h(1, img)%matrix, template=matrix_s(1, 1)%matrix, & + name="HAMILTONIAN MATRIX") + CALL cp_dbcsr_alloc_block_from_nbl(matrix_h(1, img)%matrix, sab_orb) + END DO + + ! Calculate coordination numbers + ! needed for effective atomic energy levels (Eq. 12) + ! code taken from D3 dispersion energy + CALL cnumber_init(qs_env, cnumbers, dcnum, 1, .TRUE.) + + ! Calculate Huckel parameters + CALL gfn1_huckel(qs_env, cnumbers, huckel, dhuckel, .TRUE.) + + ! Calculate KAB parameters and electronegativity correction + CALL gfn1_kpair(qs_env, kijab) + + ! loop over all atom pairs with a non-zero overlap (sab_orb) + CALL neighbor_list_iterator_create(nl_iterator, sab_orb) + DO WHILE (neighbor_list_iterate(nl_iterator) == 0) + CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, & + iatom=iatom, jatom=jatom, r=rij, cell=cell) + CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) + CALL get_xtb_atom_param(xtb_atom_a, defined=defined, natorb=natorb_a) + IF (.NOT. defined .OR. natorb_a < 1) CYCLE + CALL get_qs_kind(qs_kind_set(jkind), xtb_parameter=xtb_atom_b) + CALL get_xtb_atom_param(xtb_atom_b, defined=defined, natorb=natorb_b) + IF (.NOT. defined .OR. natorb_b < 1) CYCLE + + dr = SQRT(SUM(rij(:)**2)) + + ! atomic parameters + CALL get_xtb_atom_param(xtb_atom_a, z=za, nao=naoa, lao=laoa, rcov=rcova, & + nshell=nsa, kpoly=kpolya) + CALL get_xtb_atom_param(xtb_atom_b, z=zb, nao=naob, lao=laob, rcov=rcovb, & + nshell=nsb, kpoly=kpolyb) + + ic = 1 + icol = MAX(iatom, jatom) + irow = MIN(iatom, jatom) + NULLIFY (sblock, fblock) + CALL dbcsr_get_block_p(matrix=matrix_s(1, ic)%matrix, & + row=irow, col=icol, BLOCK=sblock, found=found) + CPASSERT(found) + CALL dbcsr_get_block_p(matrix=matrix_h(1, ic)%matrix, & + row=irow, col=icol, BLOCK=fblock, found=found) + CPASSERT(found) + + NULLIFY (pblock) + CALL dbcsr_get_block_p(matrix=p_matrix, & + row=irow, col=icol, block=pblock, found=found) + CPASSERT(ASSOCIATED(pblock)) + DO i = 2, 4 + NULLIFY (dsblocks(i)%block) + CALL dbcsr_get_block_p(matrix=matrix_s(i, ic)%matrix, & + row=irow, col=icol, BLOCK=dsblocks(i)%block, found=found) + CPASSERT(found) + END DO + + ! overlap + basis_set_a => basis_set_list(ikind)%gto_basis_set + IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE + basis_set_b => basis_set_list(jkind)%gto_basis_set + IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE + atom_a = atom_of_kind(iatom) + atom_b = atom_of_kind(jatom) + ! basis ikind + first_sgfa => basis_set_a%first_sgf + la_max => basis_set_a%lmax + la_min => basis_set_a%lmin + npgfa => basis_set_a%npgf + nseta = basis_set_a%nset + nsgfa => basis_set_a%nsgf_set + rpgfa => basis_set_a%pgf_radius + set_radius_a => basis_set_a%set_radius + scon_a => basis_set_a%scon + zeta => basis_set_a%zet + ! basis jkind + first_sgfb => basis_set_b%first_sgf + lb_max => basis_set_b%lmax + lb_min => basis_set_b%lmin + npgfb => basis_set_b%npgf + nsetb = basis_set_b%nset + nsgfb => basis_set_b%nsgf_set + rpgfb => basis_set_b%pgf_radius + set_radius_b => basis_set_b%set_radius + scon_b => basis_set_b%scon + zetb => basis_set_b%zet + + ldsab = get_memory_usage(qs_kind_set, "ORB", "ORB") + ALLOCATE (oint(ldsab, ldsab, maxder), owork(ldsab, ldsab)) + ALLOCATE (sint(natorb_a, natorb_b, maxder)) + sint = 0.0_dp + + DO iset = 1, nseta + ncoa = npgfa(iset)*ncoset(la_max(iset)) + n1 = npgfa(iset)*(ncoset(la_max(iset)) - ncoset(la_min(iset) - 1)) + sgfa = first_sgfa(1, iset) + DO jset = 1, nsetb + IF (set_radius_a(iset) + set_radius_b(jset) < dr) CYCLE + ncob = npgfb(jset)*ncoset(lb_max(jset)) + n2 = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1)) + sgfb = first_sgfb(1, jset) + CALL overlap_ab(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), & + lb_max(jset), lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), & + rij, sab=oint(:, :, 1), dab=oint(:, :, 2:4)) + ! Contraction + DO i = 1, 4 + CALL contraction(oint(:, :, i), owork, ca=scon_a(:, sgfa:), na=n1, ma=nsgfa(iset), & + cb=scon_b(:, sgfb:), nb=n2, mb=nsgfb(jset), fscale=1.0_dp, trans=.FALSE.) + CALL block_add("IN", owork, nsgfa(iset), nsgfb(jset), sint(:, :, i), sgfa, sgfb, trans=.FALSE.) + END DO + END DO + END DO + ! update S matrix + IF (iatom <= jatom) THEN + sblock(:, :) = sblock(:, :) + sint(:, :, 1) + ELSE + sblock(:, :) = sblock(:, :) + TRANSPOSE(sint(:, :, 1)) + END IF + DO i = 2, 4 + IF (iatom <= jatom) THEN + dsblocks(i)%block(:, :) = dsblocks(i)%block(:, :) + sint(:, :, i) + ELSE + dsblocks(i)%block(:, :) = dsblocks(i)%block(:, :) - TRANSPOSE(sint(:, :, i)) + END IF + END DO + + ! Calculate Pi = Pia * Pib (Eq. 11) + rcovab = rcova + rcovb + rrab = SQRT(dr/rcovab) + pia(1:nsa) = 1._dp + kpolya(1:nsa)*rrab + pib(1:nsb) = 1._dp + kpolyb(1:nsb)*rrab + IF (dr > 1.e-6_dp) THEN + drx = 0.5_dp/rrab/rcovab + ELSE + drx = 0.0_dp + END IF + dpia(1:nsa) = drx*kpolya(1:nsa) + dpib(1:nsb) = drx*kpolyb(1:nsb) + + ! diagonal block + diagblock = .FALSE. + IF (iatom == jatom .AND. dr < 0.001_dp) diagblock = .TRUE. + ! + ! Eq. 10 + ! + IF (diagblock) THEN + DO i = 1, natorb_a + na = naoa(i) + fblock(i, i) = fblock(i, i) + huckel(na, iatom) + END DO + ELSE + DO j = 1, natorb_b + nb = naob(j) + DO i = 1, natorb_a + na = naoa(i) + hij = 0.5_dp*(huckel(na, iatom) + huckel(nb, jatom))*pia(na)*pib(nb) + IF (iatom <= jatom) THEN + fblock(i, j) = fblock(i, j) + hij*sint(i, j, 1)*kijab(i, j, ikind, jkind) + ELSE + fblock(j, i) = fblock(j, i) + hij*sint(i, j, 1)*kijab(i, j, ikind, jkind) + END IF + END DO + END DO + END IF + + f0 = 1.0_dp + IF (irow == iatom) f0 = -1.0_dp + ! Derivative wrt coordination number + fhua = 0.0_dp + fhub = 0.0_dp + fhud = 0.0_dp + IF (diagblock) THEN + DO i = 1, natorb_a + la = laoa(i) + na = naoa(i) + fhud = fhud + pblock(i, i)*dhuckel(na, iatom) + END DO + ELSE + DO j = 1, natorb_b + lb = laob(j) + nb = naob(j) + DO i = 1, natorb_a + la = laoa(i) + na = naoa(i) + hij = 0.5_dp*pia(na)*pib(nb) + IF (iatom <= jatom) THEN + fhua = fhua + hij*kijab(i, j, ikind, jkind)*sint(i, j, 1)*pblock(i, j)*dhuckel(na, iatom) + fhub = fhub + hij*kijab(i, j, ikind, jkind)*sint(i, j, 1)*pblock(i, j)*dhuckel(nb, jatom) + ELSE + fhua = fhua + hij*kijab(i, j, ikind, jkind)*sint(i, j, 1)*pblock(j, i)*dhuckel(na, iatom) + fhub = fhub + hij*kijab(i, j, ikind, jkind)*sint(i, j, 1)*pblock(j, i)*dhuckel(nb, jatom) + END IF + END DO + END DO + IF (iatom /= jatom) THEN + fhua = 2.0_dp*fhua + fhub = 2.0_dp*fhub + END IF + END IF + ! iatom + atom_a = atom_of_kind(iatom) + DO i = 1, dcnum(iatom)%neighbors + katom = dcnum(iatom)%nlist(i) + kkind = kind_of(katom) + atom_c = atom_of_kind(katom) + rik = dcnum(iatom)%rik(:, i) + drk = SQRT(SUM(rik(:)**2)) + IF (drk > 1.e-3_dp) THEN + fdika(:) = fhua*dcnum(iatom)%dvals(i)*rik(:)/drk + force(ikind)%all_potential(:, atom_a) = force(ikind)%all_potential(:, atom_a) - fdika(:) + force(kkind)%all_potential(:, atom_c) = force(kkind)%all_potential(:, atom_c) + fdika(:) + fdikb(:) = fhud*dcnum(iatom)%dvals(i)*rik(:)/drk + force(ikind)%all_potential(:, atom_a) = force(ikind)%all_potential(:, atom_a) - fdikb(:) + force(kkind)%all_potential(:, atom_c) = force(kkind)%all_potential(:, atom_c) + fdikb(:) + END IF + END DO + ! jatom + atom_b = atom_of_kind(jatom) + DO i = 1, dcnum(jatom)%neighbors + katom = dcnum(jatom)%nlist(i) + kkind = kind_of(katom) + atom_c = atom_of_kind(katom) + rik = dcnum(jatom)%rik(:, i) + drk = SQRT(SUM(rik(:)**2)) + IF (drk > 1.e-3_dp) THEN + fdik(:) = fhub*dcnum(jatom)%dvals(i)*rik(:)/drk + force(jkind)%all_potential(:, atom_b) = force(jkind)%all_potential(:, atom_b) - fdik(:) + force(kkind)%all_potential(:, atom_c) = force(kkind)%all_potential(:, atom_c) + fdik(:) + END IF + END DO + IF (diagblock) THEN + force_ab = 0._dp + ELSE + ! force from R dendent Huckel element + n1 = SIZE(fblock, 1) + n2 = SIZE(fblock, 2) + ALLOCATE (dfblock(n1, n2)) + dfblock = 0.0_dp + DO j = 1, natorb_b + lb = laob(j) + nb = naob(j) + DO i = 1, natorb_a + la = laoa(i) + na = naoa(i) + dhij = 0.5_dp*(huckel(na, iatom) + huckel(nb, jatom))*(dpia(na)*pib(nb) + pia(na)*dpib(nb)) + IF (iatom <= jatom) THEN + dfblock(i, j) = dfblock(i, j) + dhij*sint(i, j, 1)*kijab(i, j, ikind, jkind) + ELSE + dfblock(j, i) = dfblock(j, i) + dhij*sint(i, j, 1)*kijab(i, j, ikind, jkind) + END IF + END DO + END DO + dfp = f0*SUM(dfblock(:, :)*pblock(:, :)) + DO ir = 1, 3 + foab = 2.0_dp*dfp*rij(ir)/dr + ! force from overlap matrix contribution to H + DO j = 1, natorb_b + lb = laob(j) + nb = naob(j) + DO i = 1, natorb_a + la = laoa(i) + na = naoa(i) + hij = 0.5_dp*(huckel(na, iatom) + huckel(nb, jatom))*pia(na)*pib(nb) + IF (iatom <= jatom) THEN + foab = foab + 2.0_dp*hij*sint(i, j, ir + 1)*pblock(i, j)*kijab(i, j, ikind, jkind) + ELSE + foab = foab - 2.0_dp*hij*sint(i, j, ir + 1)*pblock(j, i)*kijab(i, j, ikind, jkind) + END IF + END DO + END DO + force_ab(ir) = foab + END DO + DEALLOCATE (dfblock) + END IF + + atom_a = atom_of_kind(iatom) + atom_b = atom_of_kind(jatom) + IF (irow == iatom) force_ab = -force_ab + force(ikind)%all_potential(:, atom_a) = force(ikind)%all_potential(:, atom_a) - force_ab(:) + force(jkind)%all_potential(:, atom_b) = force(jkind)%all_potential(:, atom_b) + force_ab(:) + + DEALLOCATE (oint, owork, sint) + + END DO + CALL neighbor_list_iterator_release(nl_iterator) + + DO i = 1, SIZE(matrix_h, 1) + DO img = 1, nimg + CALL dbcsr_finalize(matrix_h(i, img)%matrix) + CALL dbcsr_finalize(matrix_s(i, img)%matrix) + END DO + END DO + CALL dbcsr_deallocate_matrix_set(matrix_s) + CALL dbcsr_deallocate_matrix_set(matrix_h) + + ! deallocate coordination numbers + CALL cnumber_release(cnumbers, dcnum, .TRUE.) + + ! deallocate Huckel parameters + DEALLOCATE (huckel, dhuckel) + ! deallocate KAB parameters + DEALLOCATE (kijab) + + DEALLOCATE (basis_set_list) + + CALL timestop(handle) + + END SUBROUTINE build_xtb_hab_force + +END MODULE xtb_hab_force + diff --git a/src/xtb_hcore.F b/src/xtb_hcore.F new file mode 100644 index 0000000000..328dc6d8a6 --- /dev/null +++ b/src/xtb_hcore.F @@ -0,0 +1,402 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2024 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \brief Calculation of EHT matrix elements in xTB +!> Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov +!> JCTC 13, 1989-2009, (2017) +!> DOI: 10.1021/acs.jctc.7b00118 +!> \author JGH +! ************************************************************************************************** +MODULE xtb_hcore + USE atomic_kind_types, ONLY: atomic_kind_type,& + get_atomic_kind,& + get_atomic_kind_set + USE cp_control_types, ONLY: dft_control_type,& + xtb_control_type + USE kinds, ONLY: dp + USE physcon, ONLY: evolt + USE qs_environment_types, ONLY: get_qs_env,& + qs_environment_type + USE qs_kind_types, ONLY: get_qs_kind,& + get_qs_kind_set,& + qs_kind_type + USE xtb_parameters, ONLY: early3d,& + metal,& + pp_gfn0,& + xtb_set_kab + USE xtb_types, ONLY: get_xtb_atom_param,& + xtb_atom_type +#include "./base/base_uses.f90" + + IMPLICIT NONE + + PRIVATE + + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xtb_hcore' + + PUBLIC :: gfn0_huckel, gfn1_huckel, gfn0_kpair, gfn1_kpair + +CONTAINS + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param cnumbers ... +!> \param charges ... +!> \param huckel ... +!> \param dhuckel ... +!> \param dqhuckel ... +!> \param calculate_forces ... +! ************************************************************************************************** + SUBROUTINE gfn0_huckel(qs_env, cnumbers, charges, huckel, dhuckel, dqhuckel, calculate_forces) + TYPE(qs_environment_type), POINTER :: qs_env + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: cnumbers, charges + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: huckel, dhuckel, dqhuckel + LOGICAL, INTENT(IN) :: calculate_forces + + INTEGER :: i, iatom, ikind, l, natom, nshell + INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of + INTEGER, DIMENSION(25) :: lval + REAL(KIND=dp) :: kqat2 + REAL(KIND=dp), DIMENSION(5) :: hena, kcn, kq + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(dft_control_type), POINTER :: dft_control + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + TYPE(xtb_atom_type), POINTER :: xtb_atom_a + TYPE(xtb_control_type), POINTER :: xtb_control + + CALL get_qs_env(qs_env=qs_env, & + atomic_kind_set=atomic_kind_set, & + qs_kind_set=qs_kind_set, & + dft_control=dft_control) + xtb_control => dft_control%qs_control%xtb_control + + CALL get_qs_env(qs_env=qs_env, natom=natom) + + ALLOCATE (huckel(5, natom)) + IF (calculate_forces) THEN + ALLOCATE (dhuckel(5, natom), dqhuckel(5, natom)) + END IF + CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of) + DO iatom = 1, natom + ikind = kind_of(iatom) + CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) + CALL get_xtb_atom_param(xtb_atom_a, nshell=nshell, lval=lval, & + kcn=kcn, kq=kq, kqat2=kqat2, hen=hena) + kcn = kcn/evolt + kq = kq/evolt + kqat2 = kqat2/evolt + huckel(:, iatom) = 0.0_dp + DO i = 1, nshell + l = lval(i) + 1 + huckel(i, iatom) = hena(i) - kcn(l)*cnumbers(iatom) & + - kq(l)*charges(iatom) - kqat2*charges(iatom)**2 + END DO + IF (calculate_forces) THEN + dhuckel(:, iatom) = 0.0_dp + dqhuckel(:, iatom) = 0.0_dp + DO i = 1, nshell + l = lval(i) + 1 + dhuckel(i, iatom) = -kcn(l) + dqhuckel(i, iatom) = -kq(l) - 2.0_dp*kqat2*charges(iatom) + END DO + END IF + END DO + + END SUBROUTINE gfn0_huckel + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param cnumbers ... +!> \param huckel ... +!> \param dhuckel ... +!> \param calculate_forces ... +! ************************************************************************************************** + SUBROUTINE gfn1_huckel(qs_env, cnumbers, huckel, dhuckel, calculate_forces) + TYPE(qs_environment_type), POINTER :: qs_env + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: cnumbers + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: huckel, dhuckel + LOGICAL, INTENT(IN) :: calculate_forces + + INTEGER :: i, iatom, ikind, natom, nkind, nshell, za + INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of + INTEGER, DIMENSION(25) :: lval + REAL(KIND=dp) :: kcnd, kcnp, kcns + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: kcnlk + REAL(KIND=dp), DIMENSION(5) :: hena + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(dft_control_type), POINTER :: dft_control + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + TYPE(xtb_atom_type), POINTER :: xtb_atom_a + TYPE(xtb_control_type), POINTER :: xtb_control + + CALL get_qs_env(qs_env=qs_env, & + atomic_kind_set=atomic_kind_set, & + qs_kind_set=qs_kind_set, & + dft_control=dft_control) + xtb_control => dft_control%qs_control%xtb_control + + CALL get_qs_env(qs_env=qs_env, nkind=nkind, natom=natom) + + kcns = xtb_control%kcns + kcnp = xtb_control%kcnp + kcnd = xtb_control%kcnd + + ! Calculate Huckel parameters + ! Eq 12 + ! huckel(nshell,natom) + ALLOCATE (kcnlk(0:3, nkind)) + DO ikind = 1, nkind + CALL get_atomic_kind(atomic_kind_set(ikind), z=za) + IF (metal(za)) THEN + kcnlk(0:3, ikind) = 0.0_dp + ELSEIF (early3d(za)) THEN + kcnlk(0, ikind) = kcns + kcnlk(1, ikind) = kcnp + kcnlk(2, ikind) = 0.005_dp + kcnlk(3, ikind) = 0.0_dp + ELSE + kcnlk(0, ikind) = kcns + kcnlk(1, ikind) = kcnp + kcnlk(2, ikind) = kcnd + kcnlk(3, ikind) = 0.0_dp + END IF + END DO + + ALLOCATE (huckel(5, natom)) + IF (calculate_forces) THEN + ALLOCATE (dhuckel(5, natom)) + END IF + CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of) + DO iatom = 1, natom + ikind = kind_of(iatom) + CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) + CALL get_xtb_atom_param(xtb_atom_a, nshell=nshell, lval=lval, hen=hena) + huckel(:, iatom) = 0.0_dp + DO i = 1, nshell + huckel(i, iatom) = hena(i)*(1._dp + kcnlk(lval(i), ikind)*cnumbers(iatom)) + END DO + IF (calculate_forces) THEN + dhuckel(:, iatom) = 0.0_dp + DO i = 1, nshell + dhuckel(i, iatom) = hena(i)*kcnlk(lval(i), ikind) + END DO + END IF + END DO + + DEALLOCATE (kcnlk) + + END SUBROUTINE gfn1_huckel + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param kijab ... +! ************************************************************************************************** + SUBROUTINE gfn0_kpair(qs_env, kijab) + TYPE(qs_environment_type), POINTER :: qs_env + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: kijab + + INTEGER :: i, ikind, j, jkind, la, lb, maxs, na, & + natorb_a, natorb_b, nb, nkind, za, zb + INTEGER, DIMENSION(25) :: laoa, laob, naoa, naob + LOGICAL :: defined + REAL(KIND=dp) :: ben, den, etaa, etab, kab, kd, kden, & + kdiff, ken, kia, kjb, km, kp, kpen, & + ks, ksen, ksp, xijab, yijab + REAL(KIND=dp), DIMENSION(0:3) :: ke, kl + REAL(KIND=dp), DIMENSION(5) :: zetaa, zetab + TYPE(dft_control_type), POINTER :: dft_control + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b + TYPE(xtb_control_type), POINTER :: xtb_control + + CALL get_qs_env(qs_env=qs_env, & + qs_kind_set=qs_kind_set, & + dft_control=dft_control) + xtb_control => dft_control%qs_control%xtb_control + + CALL get_qs_env(qs_env=qs_env, nkind=nkind) + CALL get_qs_kind_set(qs_kind_set=qs_kind_set, maxsgf=maxs, basis_type="ORB") + + ks = xtb_control%ks + kp = xtb_control%kp + kd = xtb_control%kd + ksp = xtb_control%ksp + ksen = xtb_control%ksen + kpen = xtb_control%kpen + kden = xtb_control%kden + ben = xtb_control%ben + kdiff = xtb_control%k2sh + + kl(0) = ks + kl(1) = kp + kl(2) = kd + kl(3) = 0.0_dp + + ke(0) = ksen + ke(1) = kpen + ke(2) = kden + ke(3) = 0.0_dp + + ! Calculate KAB parameters and electronegativity correction + ALLOCATE (kijab(maxs, maxs, nkind, nkind)) + kijab = 0.0_dp + + DO ikind = 1, nkind + CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) + CALL get_xtb_atom_param(xtb_atom_a, defined=defined, natorb=natorb_a) + IF (.NOT. defined .OR. natorb_a < 1) CYCLE + CALL get_xtb_atom_param(xtb_atom_a, z=za, nao=naoa, lao=laoa, & + en=etaa, zeta=zetaa) + DO jkind = 1, nkind + CALL get_qs_kind(qs_kind_set(jkind), xtb_parameter=xtb_atom_b) + CALL get_xtb_atom_param(xtb_atom_b, defined=defined, natorb=natorb_b) + IF (.NOT. defined .OR. natorb_b < 1) CYCLE + CALL get_xtb_atom_param(xtb_atom_b, z=zb, nao=naob, lao=laob, & + en=etab, zeta=zetab) + ! Kab + kab = pp_gfn0(za, zb) + DO j = 1, natorb_b + lb = laob(j) + nb = naob(j) + DO i = 1, natorb_a + la = laoa(i) + na = naoa(i) + kia = kl(la) + kjb = kl(lb) + km = 0.5_dp*(kia + kjb)*kab + IF (za == 1 .AND. na == 2) THEN + IF (zb == 1 .AND. nb == 2) THEN + km = 0._dp + ELSE + km = km*kdiff + END IF + ELSEIF (zb == 1 .AND. nb == 2) THEN + km = km*kdiff + END IF + kijab(i, j, ikind, jkind) = km + END DO + END DO + ! Yab + DO j = 1, natorb_b + nb = naob(j) + kjb = zetab(nb) + DO i = 1, natorb_a + na = naoa(i) + kia = zetaa(na) + yijab = 2.0_dp*SQRT(kia*kjb)/(kia + kjb) + kijab(i, j, ikind, jkind) = kijab(i, j, ikind, jkind)*yijab + END DO + END DO + ! X + den = etaa - etab + DO j = 1, natorb_b + lb = laob(j) + kjb = ke(lb) + DO i = 1, natorb_a + la = laoa(i) + kia = ke(la) + ken = 0.5_dp*(kia + kjb) + xijab = 1.0_dp + ken*den**2 + ken*ben*den**4 + kijab(i, j, ikind, jkind) = kijab(i, j, ikind, jkind)*xijab + END DO + END DO + END DO + END DO + + END SUBROUTINE gfn0_kpair + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param kijab ... +! ************************************************************************************************** + SUBROUTINE gfn1_kpair(qs_env, kijab) + TYPE(qs_environment_type), POINTER :: qs_env + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: kijab + + INTEGER :: i, ikind, j, jkind, la, lb, maxs, na, & + natorb_a, natorb_b, nb, nkind, za, zb + INTEGER, DIMENSION(25) :: laoa, laob, naoa, naob + LOGICAL :: defined + REAL(KIND=dp) :: ena, enb, fen, k2sh, kab, kd, ken, kia, & + kjb, kp, ks, ksp + REAL(KIND=dp), DIMENSION(0:3) :: kl + TYPE(dft_control_type), POINTER :: dft_control + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b + TYPE(xtb_control_type), POINTER :: xtb_control + + CALL get_qs_env(qs_env=qs_env, & + qs_kind_set=qs_kind_set, & + dft_control=dft_control) + xtb_control => dft_control%qs_control%xtb_control + + CALL get_qs_env(qs_env=qs_env, nkind=nkind) + CALL get_qs_kind_set(qs_kind_set=qs_kind_set, maxsgf=maxs, basis_type="ORB") + + ks = xtb_control%ks + kp = xtb_control%kp + kd = xtb_control%kd + ksp = xtb_control%ksp + k2sh = xtb_control%k2sh + ken = xtb_control%ken + + kl(0) = ks + kl(1) = kp + kl(2) = kd + kl(3) = 0.0_dp + + ! Calculate KAB parameters and electronegativity correction + ! kijab -> K_l_l'[A,B] * X_l_l'[ENa, ENb] * Y[xia, xib] + ALLOCATE (kijab(maxs, maxs, nkind, nkind)) + kijab = 0.0_dp + DO ikind = 1, nkind + CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) + CALL get_xtb_atom_param(xtb_atom_a, defined=defined, natorb=natorb_a) + IF (.NOT. defined .OR. natorb_a < 1) CYCLE + CALL get_xtb_atom_param(xtb_atom_a, z=za, nao=naoa, lao=laoa, electronegativity=ena) + DO jkind = 1, nkind + CALL get_qs_kind(qs_kind_set(jkind), xtb_parameter=xtb_atom_b) + CALL get_xtb_atom_param(xtb_atom_b, defined=defined, natorb=natorb_b) + IF (.NOT. defined .OR. natorb_b < 1) CYCLE + CALL get_xtb_atom_param(xtb_atom_b, z=zb, nao=naob, lao=laob, electronegativity=enb) + ! get Fen = (1+ken*deltaEN^2) + fen = 1.0_dp + ken*(ena - enb)**2 + ! Kab + kab = xtb_set_kab(za, zb, xtb_control) + DO j = 1, natorb_b + lb = laob(j) + nb = naob(j) + DO i = 1, natorb_a + la = laoa(i) + na = naoa(i) + kia = kl(la) + kjb = kl(lb) + IF (zb == 1 .AND. nb == 2) kjb = k2sh + IF (za == 1 .AND. na == 2) kia = k2sh + IF ((zb == 1 .AND. nb == 2) .OR. (za == 1 .AND. na == 2)) THEN + kijab(i, j, ikind, jkind) = 0.5_dp*(kia + kjb) + ELSE + IF ((la == 0 .AND. lb == 1) .OR. (la == 1 .AND. lb == 0)) THEN + kijab(i, j, ikind, jkind) = ksp*kab*fen + ELSE + kijab(i, j, ikind, jkind) = 0.5_dp*(kia + kjb)*kab*fen + END IF + END IF + END DO + END DO + END DO + END DO + + END SUBROUTINE gfn1_kpair + +END MODULE xtb_hcore + diff --git a/src/xtb_ks_matrix.F b/src/xtb_ks_matrix.F new file mode 100644 index 0000000000..77df840bf7 --- /dev/null +++ b/src/xtb_ks_matrix.F @@ -0,0 +1,475 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2024 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \brief Calculation of KS matrix in xTB +!> Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov +!> JCTC 13, 1989-2009, (2017) +!> DOI: 10.1021/acs.jctc.7b00118 +!> \author JGH +! ************************************************************************************************** +MODULE xtb_ks_matrix + USE atomic_kind_types, ONLY: atomic_kind_type,& + get_atomic_kind + USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_add,& + dbcsr_copy,& + dbcsr_dot,& + dbcsr_multiply,& + dbcsr_p_type,& + dbcsr_type + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_io_unit,& + cp_logger_type + USE cp_output_handling, ONLY: cp_print_key_finished_output,& + cp_print_key_unit_nr + USE efield_tb_methods, ONLY: efield_tb_matrix + USE input_section_types, ONLY: section_vals_get_subs_vals,& + section_vals_type + USE kinds, ONLY: dp + USE message_passing, ONLY: mp_para_env_type + USE mulliken, ONLY: ao_charges + USE particle_types, ONLY: particle_type + USE qs_charge_mixing, ONLY: charge_mixing + USE qs_energy_types, ONLY: qs_energy_type + USE qs_environment_types, ONLY: get_qs_env,& + qs_environment_type + USE qs_kind_types, ONLY: get_qs_kind,& + get_qs_kind_set,& + qs_kind_type + USE qs_ks_types, ONLY: qs_ks_env_type + USE qs_mo_types, ONLY: get_mo_set,& + mo_set_type + USE qs_rho_types, ONLY: qs_rho_get,& + qs_rho_type + USE qs_scf_types, ONLY: qs_scf_env_type + USE xtb_coulomb, ONLY: build_xtb_coulomb + USE xtb_types, ONLY: get_xtb_atom_param,& + xtb_atom_type +#include "./base/base_uses.f90" + + IMPLICIT NONE + + PRIVATE + + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xtb_ks_matrix' + + PUBLIC :: build_xtb_ks_matrix + +CONTAINS + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param calculate_forces ... +!> \param just_energy ... +!> \param ext_ks_matrix ... +! ************************************************************************************************** + SUBROUTINE build_xtb_ks_matrix(qs_env, calculate_forces, just_energy, ext_ks_matrix) + TYPE(qs_environment_type), POINTER :: qs_env + LOGICAL, INTENT(in) :: calculate_forces, just_energy + TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, & + POINTER :: ext_ks_matrix + + INTEGER :: gfn_type + TYPE(dft_control_type), POINTER :: dft_control + + CALL get_qs_env(qs_env=qs_env, dft_control=dft_control) + gfn_type = dft_control%qs_control%xtb_control%gfn_type + + SELECT CASE (gfn_type) + CASE (0) + CPASSERT(.NOT. PRESENT(ext_ks_matrix)) + CALL build_gfn0_xtb_ks_matrix(qs_env, calculate_forces, just_energy) + CASE (1) + CALL build_gfn1_xtb_ks_matrix(qs_env, calculate_forces, just_energy, ext_ks_matrix) + CASE (2) + CPABORT("gfn_type = 2 not yet available") + CASE DEFAULT + CPABORT("Unknown gfn_type") + END SELECT + + END SUBROUTINE build_xtb_ks_matrix + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param calculate_forces ... +!> \param just_energy ... +! ************************************************************************************************** + SUBROUTINE build_gfn0_xtb_ks_matrix(qs_env, calculate_forces, just_energy) + TYPE(qs_environment_type), POINTER :: qs_env + LOGICAL, INTENT(in) :: calculate_forces, just_energy + + CHARACTER(len=*), PARAMETER :: routineN = 'build_gfn0_xtb_ks_matrix' + + INTEGER :: handle, img, iounit, ispin, natom, nimg, & + nspins + REAL(KIND=dp) :: pc_ener, qmmm_el + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(cp_logger_type), POINTER :: logger + TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p1, mo_derivs + TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, matrix_h + TYPE(dbcsr_type), POINTER :: mo_coeff + TYPE(dft_control_type), POINTER :: dft_control + TYPE(mp_para_env_type), POINTER :: para_env + TYPE(qs_energy_type), POINTER :: energy + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + TYPE(qs_ks_env_type), POINTER :: ks_env + TYPE(qs_rho_type), POINTER :: rho + TYPE(section_vals_type), POINTER :: scf_section + + CALL timeset(routineN, handle) + + MARK_USED(calculate_forces) + + NULLIFY (dft_control, logger, scf_section, ks_env, ks_matrix, rho, & + energy) + CPASSERT(ASSOCIATED(qs_env)) + + logger => cp_get_default_logger() + iounit = cp_logger_get_default_io_unit(logger) + + CALL get_qs_env(qs_env, & + dft_control=dft_control, & + atomic_kind_set=atomic_kind_set, & + qs_kind_set=qs_kind_set, & + matrix_h_kp=matrix_h, & + para_env=para_env, & + ks_env=ks_env, & + matrix_ks_kp=ks_matrix, & + energy=energy) + + energy%hartree = 0.0_dp + energy%qmmm_el = 0.0_dp + + scf_section => section_vals_get_subs_vals(qs_env%input, "DFT%SCF") + nspins = dft_control%nspins + nimg = dft_control%nimages + CPASSERT(ASSOCIATED(matrix_h)) + CPASSERT(SIZE(ks_matrix) > 0) + + DO ispin = 1, nspins + DO img = 1, nimg + ! copy the core matrix into the fock matrix + CALL dbcsr_copy(ks_matrix(ispin, img)%matrix, matrix_h(1, img)%matrix) + END DO + END DO + + IF (qs_env%qmmm) THEN + CPABORT("gfn0 QMMM NYA") + CALL get_qs_env(qs_env=qs_env, rho=rho, natom=natom) + CPASSERT(SIZE(ks_matrix, 2) == 1) + DO ispin = 1, nspins + ! If QM/MM sumup the 1el Hamiltonian + CALL dbcsr_add(ks_matrix(ispin, 1)%matrix, qs_env%ks_qmmm_env%matrix_h(1)%matrix, & + 1.0_dp, 1.0_dp) + CALL qs_rho_get(rho, rho_ao=matrix_p1) + ! Compute QM/MM Energy + CALL dbcsr_dot(qs_env%ks_qmmm_env%matrix_h(1)%matrix, & + matrix_p1(ispin)%matrix, qmmm_el) + energy%qmmm_el = energy%qmmm_el + qmmm_el + END DO + pc_ener = qs_env%ks_qmmm_env%pc_ener + energy%qmmm_el = energy%qmmm_el + pc_ener + END IF + + energy%total = energy%core + energy%eeq + energy%efield + energy%qmmm_el + & + energy%repulsive + energy%dispersion + energy%kTS + + iounit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DETAILED_ENERGY", & + extension=".scfLog") + IF (iounit > 0) THEN + WRITE (UNIT=iounit, FMT="(/,(T9,A,T60,F20.10))") & + "Repulsive pair potential energy: ", energy%repulsive, & + "SRB Correction energy: ", energy%srb, & + "Zeroth order Hamiltonian energy: ", energy%core, & + "Charge equilibration energy: ", energy%eeq, & + "London dispersion energy: ", energy%dispersion + IF (dft_control%qs_control%xtb_control%do_nonbonded) & + WRITE (UNIT=iounit, FMT="(T9,A,T60,F20.10)") & + "Correction for nonbonded interactions: ", energy%xtb_nonbonded + IF (ABS(energy%efield) > 1.e-12_dp) THEN + WRITE (UNIT=iounit, FMT="(T9,A,T60,F20.10)") & + "Electric field interaction energy: ", energy%efield + END IF + IF (qs_env%qmmm) THEN + WRITE (UNIT=iounit, FMT="(T9,A,T60,F20.10)") & + "QM/MM Electrostatic energy: ", energy%qmmm_el + END IF + END IF + CALL cp_print_key_finished_output(iounit, logger, scf_section, & + "PRINT%DETAILED_ENERGY") + ! here we compute dE/dC if needed. Assumes dE/dC is H_{ks}C + IF (qs_env%requires_mo_derivs .AND. .NOT. just_energy) THEN + CPASSERT(SIZE(ks_matrix, 2) == 1) + BLOCK + TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array + CALL get_qs_env(qs_env, mo_derivs=mo_derivs, mos=mo_array) + DO ispin = 1, SIZE(mo_derivs) + CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff_b=mo_coeff) + IF (.NOT. mo_array(ispin)%use_mo_coeff_b) THEN + CPABORT("") + END IF + CALL dbcsr_multiply('n', 'n', 1.0_dp, ks_matrix(ispin, 1)%matrix, mo_coeff, & + 0.0_dp, mo_derivs(ispin)%matrix) + END DO + END BLOCK + END IF + + CALL timestop(handle) + + END SUBROUTINE build_gfn0_xtb_ks_matrix + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param calculate_forces ... +!> \param just_energy ... +!> \param ext_ks_matrix ... +! ************************************************************************************************** + SUBROUTINE build_gfn1_xtb_ks_matrix(qs_env, calculate_forces, just_energy, ext_ks_matrix) + TYPE(qs_environment_type), POINTER :: qs_env + LOGICAL, INTENT(in) :: calculate_forces, just_energy + TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, & + POINTER :: ext_ks_matrix + + CHARACTER(len=*), PARAMETER :: routineN = 'build_gfn1_xtb_ks_matrix' + + INTEGER :: atom_a, handle, iatom, ikind, img, & + iounit, is, ispin, na, natom, natorb, & + nimg, nkind, ns, nsgf, nspins + INTEGER, DIMENSION(25) :: lao + INTEGER, DIMENSION(5) :: occ + LOGICAL :: do_efield, pass_check + REAL(KIND=dp) :: achrg, chmax, pc_ener, qmmm_el + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: mcharge + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: aocg, charges + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(cp_logger_type), POINTER :: logger + TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p1, mo_derivs, p_matrix + TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, matrix_h, matrix_p, matrix_s + TYPE(dbcsr_type), POINTER :: mo_coeff, s_matrix + TYPE(dft_control_type), POINTER :: dft_control + TYPE(mp_para_env_type), POINTER :: para_env + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + TYPE(qs_energy_type), POINTER :: energy + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + TYPE(qs_ks_env_type), POINTER :: ks_env + TYPE(qs_rho_type), POINTER :: rho + TYPE(qs_scf_env_type), POINTER :: scf_env + TYPE(section_vals_type), POINTER :: scf_section + TYPE(xtb_atom_type), POINTER :: xtb_kind + + CALL timeset(routineN, handle) + + NULLIFY (dft_control, logger, scf_section, matrix_p, particle_set, ks_env, & + ks_matrix, rho, energy) + CPASSERT(ASSOCIATED(qs_env)) + + logger => cp_get_default_logger() + iounit = cp_logger_get_default_io_unit(logger) + + CALL get_qs_env(qs_env, & + dft_control=dft_control, & + atomic_kind_set=atomic_kind_set, & + qs_kind_set=qs_kind_set, & + matrix_h_kp=matrix_h, & + para_env=para_env, & + ks_env=ks_env, & + matrix_ks_kp=ks_matrix, & + rho=rho, & + energy=energy) + + IF (PRESENT(ext_ks_matrix)) THEN + ! remap pointer to allow for non-kpoint external ks matrix + ! ext_ks_matrix is used in linear response code + ns = SIZE(ext_ks_matrix) + ks_matrix(1:ns, 1:1) => ext_ks_matrix(1:ns) + END IF + + energy%hartree = 0.0_dp + energy%qmmm_el = 0.0_dp + energy%efield = 0.0_dp + + scf_section => section_vals_get_subs_vals(qs_env%input, "DFT%SCF") + nspins = dft_control%nspins + nimg = dft_control%nimages + CPASSERT(ASSOCIATED(matrix_h)) + CPASSERT(ASSOCIATED(rho)) + CPASSERT(SIZE(ks_matrix) > 0) + + DO ispin = 1, nspins + DO img = 1, nimg + ! copy the core matrix into the fock matrix + CALL dbcsr_copy(ks_matrix(ispin, img)%matrix, matrix_h(1, img)%matrix) + END DO + END DO + + IF (dft_control%apply_period_efield .OR. dft_control%apply_efield .OR. & + dft_control%apply_efield_field) THEN + do_efield = .TRUE. + ELSE + do_efield = .FALSE. + END IF + + IF (dft_control%qs_control%xtb_control%coulomb_interaction .OR. do_efield) THEN + ! Mulliken charges + CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, matrix_s_kp=matrix_s) + CALL qs_rho_get(rho, rho_ao_kp=matrix_p) + natom = SIZE(particle_set) + ALLOCATE (mcharge(natom), charges(natom, 5)) + charges = 0.0_dp + nkind = SIZE(atomic_kind_set) + CALL get_qs_kind_set(qs_kind_set, maxsgf=nsgf) + ALLOCATE (aocg(nsgf, natom)) + aocg = 0.0_dp + IF (nimg > 1) THEN + CALL ao_charges(matrix_p, matrix_s, aocg, para_env) + ELSE + p_matrix => matrix_p(:, 1) + s_matrix => matrix_s(1, 1)%matrix + CALL ao_charges(p_matrix, s_matrix, aocg, para_env) + END IF + DO ikind = 1, nkind + CALL get_atomic_kind(atomic_kind_set(ikind), natom=na) + CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind) + CALL get_xtb_atom_param(xtb_kind, natorb=natorb, lao=lao, occupation=occ) + DO iatom = 1, na + atom_a = atomic_kind_set(ikind)%atom_list(iatom) + charges(atom_a, :) = REAL(occ(:), KIND=dp) + DO is = 1, natorb + ns = lao(is) + 1 + charges(atom_a, ns) = charges(atom_a, ns) - aocg(is, atom_a) + END DO + END DO + END DO + DEALLOCATE (aocg) + ! charge mixing + IF (dft_control%qs_control%do_ls_scf) THEN + ! + ELSE + CALL get_qs_env(qs_env=qs_env, scf_env=scf_env) + CALL charge_mixing(scf_env%mixing_method, scf_env%mixing_store, & + charges, para_env, scf_env%iter_count) + END IF + + DO iatom = 1, natom + mcharge(iatom) = SUM(charges(iatom, :)) + END DO + END IF + + IF (dft_control%qs_control%xtb_control%coulomb_interaction) THEN + CALL build_xtb_coulomb(qs_env, ks_matrix, rho, charges, mcharge, energy, & + calculate_forces, just_energy) + END IF + + IF (do_efield) THEN + CALL efield_tb_matrix(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy) + END IF + + IF (dft_control%qs_control%xtb_control%coulomb_interaction) THEN + IF (dft_control%qs_control%xtb_control%check_atomic_charges) THEN + pass_check = .TRUE. + DO ikind = 1, nkind + CALL get_atomic_kind(atomic_kind_set(ikind), natom=na) + CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind) + CALL get_xtb_atom_param(xtb_kind, chmax=chmax) + DO iatom = 1, na + atom_a = atomic_kind_set(ikind)%atom_list(iatom) + achrg = mcharge(atom_a) + IF (ABS(achrg) > chmax) THEN + IF (iounit > 0) THEN + WRITE (iounit, "(A,A,I3,I6,A,F4.2,A,F6.2)") " Charge outside chemical range:", & + " Kind Atom=", ikind, atom_a, " Limit=", chmax, " Charge=", achrg + END IF + pass_check = .FALSE. + END IF + END DO + END DO + IF (.NOT. pass_check) THEN + CALL cp_warn(__LOCATION__, "Atomic charges outside chemical range were detected."// & + " Switch-off CHECK_ATOMIC_CHARGES keyword in the &xTB section"// & + " if you want to force to continue the calculation.") + CPABORT("xTB Charges") + END IF + END IF + END IF + + IF (dft_control%qs_control%xtb_control%coulomb_interaction .OR. do_efield) THEN + DEALLOCATE (mcharge, charges) + END IF + + IF (qs_env%qmmm) THEN + CPASSERT(SIZE(ks_matrix, 2) == 1) + DO ispin = 1, nspins + ! If QM/MM sumup the 1el Hamiltonian + CALL dbcsr_add(ks_matrix(ispin, 1)%matrix, qs_env%ks_qmmm_env%matrix_h(1)%matrix, & + 1.0_dp, 1.0_dp) + CALL qs_rho_get(rho, rho_ao=matrix_p1) + ! Compute QM/MM Energy + CALL dbcsr_dot(qs_env%ks_qmmm_env%matrix_h(1)%matrix, & + matrix_p1(ispin)%matrix, qmmm_el) + energy%qmmm_el = energy%qmmm_el + qmmm_el + END DO + pc_ener = qs_env%ks_qmmm_env%pc_ener + energy%qmmm_el = energy%qmmm_el + pc_ener + END IF + + energy%total = energy%core + energy%hartree + energy%efield + energy%qmmm_el + & + energy%repulsive + energy%dispersion + energy%dftb3 + energy%kTS + + iounit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DETAILED_ENERGY", & + extension=".scfLog") + IF (iounit > 0) THEN + WRITE (UNIT=iounit, FMT="(/,(T9,A,T60,F20.10))") & + "Repulsive pair potential energy: ", energy%repulsive, & + "Zeroth order Hamiltonian energy: ", energy%core, & + "Charge fluctuation energy: ", energy%hartree, & + "London dispersion energy: ", energy%dispersion + IF (dft_control%qs_control%xtb_control%xb_interaction) & + WRITE (UNIT=iounit, FMT="(T9,A,T60,F20.10)") & + "Correction for halogen bonding: ", energy%xtb_xb_inter + IF (dft_control%qs_control%xtb_control%do_nonbonded) & + WRITE (UNIT=iounit, FMT="(T9,A,T60,F20.10)") & + "Correction for nonbonded interactions: ", energy%xtb_nonbonded + IF (ABS(energy%efield) > 1.e-12_dp) THEN + WRITE (UNIT=iounit, FMT="(T9,A,T60,F20.10)") & + "Electric field interaction energy: ", energy%efield + END IF + WRITE (UNIT=iounit, FMT="(T9,A,T60,F20.10)") & + "DFTB3 3rd Order Energy Correction ", energy%dftb3 + IF (qs_env%qmmm) THEN + WRITE (UNIT=iounit, FMT="(T9,A,T60,F20.10)") & + "QM/MM Electrostatic energy: ", energy%qmmm_el + END IF + END IF + CALL cp_print_key_finished_output(iounit, logger, scf_section, & + "PRINT%DETAILED_ENERGY") + ! here we compute dE/dC if needed. Assumes dE/dC is H_{ks}C + IF (qs_env%requires_mo_derivs .AND. .NOT. just_energy) THEN + CPASSERT(SIZE(ks_matrix, 2) == 1) + BLOCK + TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array + CALL get_qs_env(qs_env, mo_derivs=mo_derivs, mos=mo_array) + DO ispin = 1, SIZE(mo_derivs) + CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff_b=mo_coeff) + IF (.NOT. mo_array(ispin)%use_mo_coeff_b) THEN + CPABORT("") + END IF + CALL dbcsr_multiply('n', 'n', 1.0_dp, ks_matrix(ispin, 1)%matrix, mo_coeff, & + 0.0_dp, mo_derivs(ispin)%matrix) + END DO + END BLOCK + END IF + + CALL timestop(handle) + + END SUBROUTINE build_gfn1_xtb_ks_matrix + +END MODULE xtb_ks_matrix + diff --git a/src/xtb_matrices.F b/src/xtb_matrices.F index 7f9dc44870..1d5412c1a4 100644 --- a/src/xtb_matrices.F +++ b/src/xtb_matrices.F @@ -17,7 +17,6 @@ MODULE xtb_matrices contraction USE ai_overlap, ONLY: overlap_ab USE atomic_kind_types, ONLY: atomic_kind_type,& - get_atomic_kind,& get_atomic_kind_set USE atprop_types, ONLY: atprop_array_init,& atprop_type @@ -27,52 +26,34 @@ MODULE xtb_matrices USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type,& xtb_control_type - USE cp_dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_dot, dbcsr_finalize, dbcsr_get_block_p, & - dbcsr_multiply, dbcsr_p_type, dbcsr_type + USE cp_dbcsr_api, ONLY: dbcsr_add,& + dbcsr_create,& + dbcsr_finalize,& + dbcsr_get_block_p,& + dbcsr_p_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl - USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_deallocate_matrix_set + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix USE cp_log_handling, ONLY: cp_get_default_logger,& - cp_logger_get_default_io_unit,& - cp_logger_type,& - cp_to_string + cp_logger_type USE cp_output_handling, ONLY: cp_p_file,& cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE efield_tb_methods, ONLY: efield_tb_matrix - USE ewald_environment_types, ONLY: ewald_env_get,& - ewald_environment_type - USE fparser, ONLY: evalfd,& - finalizef - USE input_section_types, ONLY: section_vals_get_subs_vals,& - section_vals_type,& - section_vals_val_get - USE kinds, ONLY: default_string_length,& - dp + USE eeq_input, ONLY: eeq_solver_type + USE input_constants, ONLY: vdw_pairpot_dftd4 + USE input_section_types, ONLY: section_vals_val_get + USE kinds, ONLY: dp USE kpoint_types, ONLY: get_kpoint_info,& kpoint_type USE message_passing, ONLY: mp_para_env_type - USE mulliken, ONLY: ao_charges USE orbital_pointers, ONLY: ncoset - USE pair_potential, ONLY: init_genpot - USE pair_potential_types, ONLY: not_initialized,& - pair_potential_p_type,& - pair_potential_pp_create,& - pair_potential_pp_release,& - pair_potential_pp_type,& - pair_potential_single_clean,& - pair_potential_single_copy,& - pair_potential_single_type - USE pair_potential_util, ONLY: ener_pot USE particle_types, ONLY: particle_type - USE qs_charge_mixing, ONLY: charge_mixing USE qs_condnum, ONLY: overlap_condnum - USE qs_dispersion_cnum, ONLY: d3_cnumber,& - dcnum_distribute,& + USE qs_dispersion_cnum, ONLY: cnumber_init,& + cnumber_release,& dcnum_type + USE qs_dispersion_pairpot, ONLY: calculate_dispersion_pairpot USE qs_dispersion_types, ONLY: qs_dispersion_type USE qs_energy_types, ONLY: qs_energy_type USE qs_environment_types, ONLY: get_qs_env,& @@ -81,13 +62,10 @@ MODULE xtb_matrices USE qs_integral_utils, ONLY: basis_set_list_setup,& get_memory_usage USE qs_kind_types, ONLY: get_qs_kind,& - get_qs_kind_set,& qs_kind_type USE qs_ks_types, ONLY: get_ks_env,& qs_ks_env_type,& set_ks_env - USE qs_mo_types, ONLY: get_mo_set,& - mo_set_type USE qs_neighbor_list_types, ONLY: get_iterator_info,& neighbor_list_iterate,& neighbor_list_iterator_create,& @@ -97,95 +75,115 @@ MODULE xtb_matrices USE qs_overlap, ONLY: create_sab_matrix USE qs_rho_types, ONLY: qs_rho_get,& qs_rho_type - USE qs_scf_types, ONLY: qs_scf_env_type - USE string_utilities, ONLY: compress,& - uppercase USE virial_methods, ONLY: virial_pair_force USE virial_types, ONLY: virial_type - USE xtb_coulomb, ONLY: build_xtb_coulomb - USE xtb_parameters, ONLY: xtb_set_kab + USE xtb_eeq, ONLY: xtb_eeq_calculation,& + xtb_eeq_forces + USE xtb_hcore, ONLY: gfn0_huckel,& + gfn0_kpair,& + gfn1_huckel,& + gfn1_kpair + USE xtb_potentials, ONLY: nonbonded_correction,& + repulsive_potential,& + srb_potential,& + xb_interaction USE xtb_types, ONLY: get_xtb_atom_param,& xtb_atom_type #include "./base/base_uses.f90" IMPLICIT NONE - TYPE neighbor_atoms_type - REAL(KIND=dp), DIMENSION(:, :), POINTER :: coord => NULL() - REAL(KIND=dp), DIMENSION(:), POINTER :: rab => NULL() - INTEGER, DIMENSION(:), POINTER :: katom => NULL() - END TYPE neighbor_atoms_type - PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xtb_matrices' - PUBLIC :: build_xtb_matrices, build_xtb_ks_matrix, xtb_hab_force + PUBLIC :: build_xtb_matrices CONTAINS ! ************************************************************************************************** !> \brief ... !> \param qs_env ... -!> \param para_env ... !> \param calculate_forces ... ! ************************************************************************************************** - SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces) + SUBROUTINE build_xtb_matrices(qs_env, calculate_forces) + + TYPE(qs_environment_type), POINTER :: qs_env + LOGICAL, INTENT(IN) :: calculate_forces + + INTEGER :: gfn_type + TYPE(dft_control_type), POINTER :: dft_control + + CALL get_qs_env(qs_env=qs_env, dft_control=dft_control) + gfn_type = dft_control%qs_control%xtb_control%gfn_type + + SELECT CASE (gfn_type) + CASE (0) + CALL build_gfn0_xtb_matrices(qs_env, calculate_forces) + CASE (1) + CALL build_gfn1_xtb_matrices(qs_env, calculate_forces) + CASE (2) + CPABORT("gfn_type = 2 not yet available") + CASE DEFAULT + CPABORT("Unknown gfn_type") + END SELECT + + END SUBROUTINE build_xtb_matrices + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param calculate_forces ... +! ************************************************************************************************** + SUBROUTINE build_gfn0_xtb_matrices(qs_env, calculate_forces) TYPE(qs_environment_type), POINTER :: qs_env - TYPE(mp_para_env_type), POINTER :: para_env LOGICAL, INTENT(IN) :: calculate_forces - CHARACTER(LEN=*), PARAMETER :: routineN = 'build_xtb_matrices' + CHARACTER(LEN=*), PARAMETER :: routineN = 'build_gfn0_xtb_matrices' - INTEGER :: after, atom_a, atom_b, atom_c, handle, i, iatom, ic, icol, ikind, img, ir, irow, & - iset, iw, j, jatom, jkind, jset, katom, kkind, la, lb, ldsab, lmaxa, lmaxb, maxder, maxs, & - n1, n2, na, natom, natorb_a, natorb_b, nb, ncoa, ncob, nderivatives, nimg, nkind, nsa, & - nsb, nseta, nsetb, nshell, sgfa, sgfb, za, zat, zb - INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, atomnumber, kind_of - INTEGER, DIMENSION(25) :: laoa, laob, lval, naoa, naob + INTEGER :: atom_a, atom_b, atom_c, handle, i, iatom, ic, icol, ikind, img, ir, irow, iset, & + j, jatom, jkind, jset, katom, kkind, la, lb, ldsab, lmaxa, lmaxb, maxder, n1, n2, na, & + natom, natorb_a, natorb_b, nb, ncoa, ncob, nderivatives, nimg, nkind, nsa, nsb, nseta, & + nsetb, sgfa, sgfb, za, zb + INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of + INTEGER, DIMENSION(25) :: laoa, laob, naoa, naob INTEGER, DIMENSION(3) :: cell INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & npgfb, nsgfa, nsgfb INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index - LOGICAL :: defined, diagblock, do_nonbonded, floating_a, found, ghost_a, norml1, norml2, & - omit_headers, use_arnoldi, use_virial, xb_inter - LOGICAL, ALLOCATABLE, DIMENSION(:) :: floating, ghost - REAL(KIND=dp) :: alphaa, alphab, derepij, dfp, dhij, dr, drk, drx, ena, enb, enonbonded, & - erep, erepij, etaa, etab, exb, f0, f1, fen, fhua, fhub, fhud, foab, hij, k2sh, kab, kcnd, & - kcnp, kcns, kd, ken, kf, kg, kia, kjb, kp, ks, ksp, kx2, kxr, rcova, rcovab, rcovb, rrab, & - zneffa, zneffb - REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: cnumbers, kx - REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: dfblock, huckel, kcnlk, owork, rcab + LOGICAL :: defined, diagblock, do_nonbonded, found, & + use_virial + REAL(KIND=dp) :: dfp, dhij, dr, drk, drx, eeq_energy, ef_energy, enonbonded, enscale, erep, & + esrb, etaa, etab, f0, f1, f2, fhua, fhub, fhud, foab, fqa, fqb, hij, kf, qlambda, rcova, & + rcovab, rcovb, rrab + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: charges, cnumbers, dcharges + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: dfblock, dhuckel, dqhuckel, huckel, owork REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: oint, sint REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: kijab - REAL(KIND=dp), DIMENSION(0:3) :: kl - REAL(KIND=dp), DIMENSION(2) :: condnum - REAL(KIND=dp), DIMENSION(3) :: fdik, fdika, fdikb, force_ab, force_rr, & - rij, rik - REAL(KIND=dp), DIMENSION(5) :: dpia, dpib, hena, henb, kappaa, kappab, & - kpolya, kpolyb, pia, pib + REAL(KIND=dp), DIMENSION(3) :: fdik, fdika, fdikb, force_ab, rij, rik + REAL(KIND=dp), DIMENSION(5) :: dpia, dpib, hena, henb, kpolya, kpolyb, & + pia, pib REAL(KIND=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b REAL(KIND=dp), DIMENSION(:, :), POINTER :: fblock, pblock, rpgfa, rpgfb, sblock, & scon_a, scon_b, wblock, zeta, zetb TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set TYPE(atprop_type), POINTER :: atprop TYPE(block_p_type), DIMENSION(2:4) :: dsblocks - TYPE(cp_blacs_env_type), POINTER :: blacs_env TYPE(cp_logger_type), POINTER :: logger TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p, matrix_s, matrix_w TYPE(dcnum_type), ALLOCATABLE, DIMENSION(:) :: dcnum TYPE(dft_control_type), POINTER :: dft_control + TYPE(eeq_solver_type) :: eeq_sparam TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b TYPE(kpoint_type), POINTER :: kpoints - TYPE(neighbor_atoms_type), ALLOCATABLE, & - DIMENSION(:) :: neighbor_atoms + TYPE(mp_para_env_type), POINTER :: para_env TYPE(neighbor_list_iterator_p_type), & DIMENSION(:), POINTER :: nl_iterator TYPE(neighbor_list_set_p_type), DIMENSION(:), & - POINTER :: sab_orb, sab_xb, sab_xtb_nonbond + POINTER :: sab_orb, sab_xtb_nonbond TYPE(particle_type), DIMENSION(:), POINTER :: particle_set TYPE(qs_dispersion_type), POINTER :: dispersion_env TYPE(qs_energy_type), POINTER :: energy @@ -204,7 +202,6 @@ SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces) NULLIFY (matrix_h, matrix_s, matrix_p, matrix_w, atomic_kind_set, & qs_kind_set, sab_orb, ks_env) - CALL get_qs_env(qs_env=qs_env, & ks_env=ks_env, & energy=energy, & @@ -212,13 +209,13 @@ SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces) qs_kind_set=qs_kind_set, & matrix_h_kp=matrix_h, & matrix_s_kp=matrix_s, & + para_env=para_env, & atprop=atprop, & dft_control=dft_control, & sab_orb=sab_orb) nkind = SIZE(atomic_kind_set) xtb_control => dft_control%qs_control%xtb_control - xb_inter = xtb_control%xb_interaction do_nonbonded = xtb_control%do_nonbonded nimg = dft_control%nimages nderivatives = 0 @@ -226,29 +223,11 @@ SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces) IF (dft_control%tddfpt2_control%enabled) nderivatives = 1 maxder = ncoset(nderivatives) - IF (xb_inter) energy%xtb_xb_inter = 0.0_dp - IF (do_nonbonded) energy%xtb_nonbonded = 0.0_dp - - ! global parameters (Table 2 from Ref.) - ks = xtb_control%ks - kp = xtb_control%kp - kd = xtb_control%kd - ksp = xtb_control%ksp - k2sh = xtb_control%k2sh - kg = xtb_control%kg - kf = xtb_control%kf - kcns = xtb_control%kcns - kcnp = xtb_control%kcnp - kcnd = xtb_control%kcnd - ken = xtb_control%ken - kxr = xtb_control%kxr - kx2 = xtb_control%kx2 - NULLIFY (particle_set) CALL get_qs_env(qs_env=qs_env, particle_set=particle_set) natom = SIZE(particle_set) - CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, atom_of_kind=atom_of_kind) - CALL get_qs_kind_set(qs_kind_set=qs_kind_set, maxsgf=maxs, basis_type="ORB") + CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, & + atom_of_kind=atom_of_kind, kind_of=kind_of) IF (calculate_forces) THEN NULLIFY (rho, force, matrix_w) @@ -299,154 +278,46 @@ SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces) CALL set_ks_env(ks_env, matrix_h_kp=matrix_h) ! Calculate coordination numbers - ! needed for effective atomic energy levels (Eq. 12) + ! needed for effective atomic energy levels ! code taken from D3 dispersion energy - ALLOCATE (cnumbers(natom)) - cnumbers = 0._dp + CALL cnumber_init(qs_env, cnumbers, dcnum, 2, calculate_forces) + + ALLOCATE (charges(natom)) + charges = 0.0_dp + CALL xtb_eeq_calculation(qs_env, charges, cnumbers, eeq_sparam, eeq_energy, ef_energy, qlambda) IF (calculate_forces) THEN - ALLOCATE (dcnum(natom)) - dcnum(:)%neighbors = 0 - DO iatom = 1, natom - ALLOCATE (dcnum(iatom)%nlist(10), dcnum(iatom)%dvals(10), dcnum(iatom)%rik(3, 10)) - END DO - ELSE - ALLOCATE (dcnum(1)) + ALLOCATE (dcharges(natom)) + dcharges = qlambda/REAL(para_env%num_pe, KIND=dp) END IF + energy%eeq = eeq_energy + energy%efield = ef_energy - ALLOCATE (ghost(nkind), floating(nkind), atomnumber(nkind)) - DO ikind = 1, nkind - CALL get_atomic_kind(atomic_kind_set(ikind), z=za) - CALL get_qs_kind(qs_kind_set(ikind), ghost=ghost_a, floating=floating_a) - ghost(ikind) = ghost_a - floating(ikind) = floating_a - atomnumber(ikind) = za - END DO CALL get_qs_env(qs_env=qs_env, dispersion_env=dispersion_env) - CALL d3_cnumber(qs_env, dispersion_env, cnumbers, dcnum, ghost, floating, atomnumber, & - calculate_forces, .FALSE.) - DEALLOCATE (ghost, floating, atomnumber) - CALL para_env%sum(cnumbers) + ! prepare charges (needed for D4) + IF (dispersion_env%pp_type == vdw_pairpot_dftd4) THEN + dispersion_env%ext_charges = .TRUE. + IF (ASSOCIATED(dispersion_env%charges)) DEALLOCATE (dispersion_env%charges) + ALLOCATE (dispersion_env%charges(natom)) + dispersion_env%charges = charges + IF (calculate_forces) THEN + IF (ASSOCIATED(dispersion_env%dcharges)) DEALLOCATE (dispersion_env%dcharges) + ALLOCATE (dispersion_env%dcharges(natom)) + dispersion_env%dcharges = 0.0_dp + END IF + END IF + CALL calculate_dispersion_pairpot(qs_env, dispersion_env, & + energy%dispersion, calculate_forces) IF (calculate_forces) THEN - CALL dcnum_distribute(dcnum, para_env) + IF (dispersion_env%pp_type == vdw_pairpot_dftd4 .AND. dispersion_env%ext_charges) THEN + dcharges(1:natom) = dcharges(1:natom) + dispersion_env%dcharges(1:natom) + END IF END IF ! Calculate Huckel parameters - ! Eq 12 - ! huckel(nshell,natom) - ALLOCATE (kcnlk(0:3, nkind)) - DO ikind = 1, nkind - CALL get_atomic_kind(atomic_kind_set(ikind), z=za) - IF (metal(za)) THEN - kcnlk(0:3, ikind) = 0.0_dp - ELSEIF (early3d(za)) THEN - kcnlk(0, ikind) = kcns - kcnlk(1, ikind) = kcnp - kcnlk(2, ikind) = 0.005_dp - kcnlk(3, ikind) = 0.0_dp - ELSE - kcnlk(0, ikind) = kcns - kcnlk(1, ikind) = kcnp - kcnlk(2, ikind) = kcnd - kcnlk(3, ikind) = 0.0_dp - END IF - END DO - ALLOCATE (huckel(5, natom)) - CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of) - DO iatom = 1, natom - ikind = kind_of(iatom) - CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) - CALL get_xtb_atom_param(xtb_atom_a, nshell=nshell, lval=lval, hen=hena) - huckel(:, iatom) = 0.0_dp - DO i = 1, nshell - huckel(i, iatom) = hena(i)*(1._dp + kcnlk(lval(i), ikind)*cnumbers(iatom)) - END DO - END DO - - ! Calculate KAB parameters and Huckel parameters and electronegativity correction - kl(0) = ks - kl(1) = kp - kl(2) = kd - kl(3) = 0.0_dp - ALLOCATE (kijab(maxs, maxs, nkind, nkind)) - kijab = 0.0_dp - DO ikind = 1, nkind - CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) - CALL get_xtb_atom_param(xtb_atom_a, defined=defined, natorb=natorb_a) - IF (.NOT. defined .OR. natorb_a < 1) CYCLE - CALL get_xtb_atom_param(xtb_atom_a, z=za, nao=naoa, lao=laoa, electronegativity=ena) - DO jkind = 1, nkind - CALL get_qs_kind(qs_kind_set(jkind), xtb_parameter=xtb_atom_b) - CALL get_xtb_atom_param(xtb_atom_b, defined=defined, natorb=natorb_b) - IF (.NOT. defined .OR. natorb_b < 1) CYCLE - CALL get_xtb_atom_param(xtb_atom_b, z=zb, nao=naob, lao=laob, electronegativity=enb) - ! get Fen = (1+ken*deltaEN^2) - fen = 1.0_dp + ken*(ena - enb)**2 - ! Kab - kab = xtb_set_kab(za, zb, xtb_control) - DO j = 1, natorb_b - lb = laob(j) - nb = naob(j) - DO i = 1, natorb_a - la = laoa(i) - na = naoa(i) - kia = kl(la) - kjb = kl(lb) - IF (zb == 1 .AND. nb == 2) kjb = k2sh - IF (za == 1 .AND. na == 2) kia = k2sh - IF ((zb == 1 .AND. nb == 2) .OR. (za == 1 .AND. na == 2)) THEN - kijab(i, j, ikind, jkind) = 0.5_dp*(kia + kjb) - ELSE - IF ((la == 0 .AND. lb == 1) .OR. (la == 1 .AND. lb == 0)) THEN - kijab(i, j, ikind, jkind) = ksp*kab*fen - ELSE - kijab(i, j, ikind, jkind) = 0.5_dp*(kia + kjb)*kab*fen - END IF - END IF - END DO - END DO - END DO - END DO - - IF (xb_inter) THEN - ! list of neighbor atoms for XB term - ALLOCATE (neighbor_atoms(nkind)) - DO ikind = 1, nkind - NULLIFY (neighbor_atoms(ikind)%coord) - NULLIFY (neighbor_atoms(ikind)%rab) - NULLIFY (neighbor_atoms(ikind)%katom) - CALL get_atomic_kind(atomic_kind_set(ikind), z=zat, natom=na) - IF (zat == 17 .OR. zat == 35 .OR. zat == 53 .OR. zat == 85) THEN - ALLOCATE (neighbor_atoms(ikind)%coord(3, na)) - neighbor_atoms(ikind)%coord(1:3, 1:na) = 0.0_dp - ALLOCATE (neighbor_atoms(ikind)%rab(na)) - neighbor_atoms(ikind)%rab(1:na) = HUGE(0.0_dp) - ALLOCATE (neighbor_atoms(ikind)%katom(na)) - neighbor_atoms(ikind)%katom(1:na) = 0 - END IF - END DO - ! kx parameters - ALLOCATE (kx(nkind)) - DO ikind = 1, nkind - CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) - CALL get_xtb_atom_param(xtb_atom_a, kx=kx(ikind)) - END DO - ! - ALLOCATE (rcab(nkind, nkind)) - DO ikind = 1, nkind - CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) - CALL get_xtb_atom_param(xtb_atom_a, rcov=rcova) - DO jkind = 1, nkind - CALL get_qs_kind(qs_kind_set(jkind), xtb_parameter=xtb_atom_b) - CALL get_xtb_atom_param(xtb_atom_b, rcov=rcovb) - rcab(ikind, jkind) = kxr*(rcova + rcovb) - END DO - END DO - ! - CALL get_qs_env(qs_env=qs_env, sab_xb=sab_xb) - END IF + CALL gfn0_huckel(qs_env, cnumbers, charges, huckel, dhuckel, dqhuckel, calculate_forces) - ! initialize repulsion energy - erep = 0._dp + ! Calculate KAB parameters and electronegativity correction + CALL gfn0_kpair(qs_env, kijab) ! loop over all atom pairs with a non-zero overlap (sab_orb) CALL neighbor_list_iterator_create(nl_iterator, sab_orb) @@ -462,33 +333,11 @@ SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces) dr = SQRT(SUM(rij(:)**2)) - ! neighbor atom for XB term - IF (xb_inter .AND. (dr > 1.e-3_dp)) THEN - IF (ASSOCIATED(neighbor_atoms(ikind)%rab)) THEN - atom_a = atom_of_kind(iatom) - IF (dr < neighbor_atoms(ikind)%rab(atom_a)) THEN - neighbor_atoms(ikind)%rab(atom_a) = dr - neighbor_atoms(ikind)%coord(1:3, atom_a) = rij(1:3) - neighbor_atoms(ikind)%katom(atom_a) = jatom - END IF - END IF - IF (ASSOCIATED(neighbor_atoms(jkind)%rab)) THEN - atom_b = atom_of_kind(jatom) - IF (dr < neighbor_atoms(jkind)%rab(atom_b)) THEN - neighbor_atoms(jkind)%rab(atom_b) = dr - neighbor_atoms(jkind)%coord(1:3, atom_b) = -rij(1:3) - neighbor_atoms(jkind)%katom(atom_b) = iatom - END IF - END IF - END IF - ! atomic parameters CALL get_xtb_atom_param(xtb_atom_a, z=za, nao=naoa, lao=laoa, rcov=rcova, eta=etaa, & - lmax=lmaxa, nshell=nsa, alpha=alphaa, zneff=zneffa, kpoly=kpolya, & - kappa=kappaa, hen=hena) + lmax=lmaxa, nshell=nsa, kpoly=kpolya, hen=hena) CALL get_xtb_atom_param(xtb_atom_b, z=zb, nao=naob, lao=laob, rcov=rcovb, eta=etab, & - lmax=lmaxb, nshell=nsb, alpha=alphab, zneff=zneffb, kpoly=kpolyb, & - kappa=kappab, hen=henb) + lmax=lmaxb, nshell=nsb, kpoly=kpolyb, hen=henb) IF (nimg == 1) THEN ic = 1 @@ -605,10 +454,6 @@ SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces) IF (use_virial .AND. dr > 1.e-3_dp) THEN IF (iatom == jatom) f1 = 1.0_dp CALL virial_pair_force(virial%pv_virial, -f1, force_ab, rij) - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, iatom), -0.5_dp*f1, force_ab, rij) - CALL virial_pair_force(atprop%atstress(:, :, jatom), -0.5_dp*f1, force_ab, rij) - END IF END IF END IF ! update S matrix @@ -630,12 +475,8 @@ SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces) ! Calculate Pi = Pia * Pib (Eq. 11) rcovab = rcova + rcovb rrab = SQRT(dr/rcovab) - DO i = 1, nsa - pia(i) = 1._dp + kpolya(i)*rrab - END DO - DO i = 1, nsb - pib(i) = 1._dp + kpolyb(i)*rrab - END DO + pia(1:nsa) = 1._dp + kpolya(1:nsa)*rrab + pib(1:nsb) = 1._dp + kpolyb(1:nsb)*rrab IF (calculate_forces) THEN IF (dr > 1.e-6_dp) THEN drx = 0.5_dp/rrab/rcovab @@ -674,16 +515,22 @@ SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces) IF (calculate_forces) THEN f0 = 1.0_dp IF (irow == iatom) f0 = -1.0_dp + f2 = 1.0_dp + IF (iatom /= jatom) f2 = 2.0_dp ! Derivative wrt coordination number fhua = 0.0_dp fhub = 0.0_dp fhud = 0.0_dp + fqa = 0.0_dp + fqb = 0.0_dp IF (diagblock) THEN DO i = 1, natorb_a la = laoa(i) na = naoa(i) - fhud = fhud + pblock(i, i)*kcnlk(la, ikind)*hena(na) + fhud = fhud + pblock(i, i)*dhuckel(na, iatom) + fqa = fqa + pblock(i, i)*dqhuckel(na, iatom) END DO + dcharges(iatom) = dcharges(iatom) + fqa ELSE DO j = 1, natorb_b lb = laob(j) @@ -692,19 +539,22 @@ SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces) la = laoa(i) na = naoa(i) hij = 0.5_dp*pia(na)*pib(nb) + drx = f2*hij*kijab(i, j, ikind, jkind)*sint(i, j, 1) IF (iatom <= jatom) THEN - fhua = fhua + hij*kijab(i, j, ikind, jkind)*sint(i, j, 1)*pblock(i, j)*kcnlk(la, ikind)*hena(na) - fhub = fhub + hij*kijab(i, j, ikind, jkind)*sint(i, j, 1)*pblock(i, j)*kcnlk(lb, jkind)*henb(nb) + fhua = fhua + drx*pblock(i, j)*dhuckel(na, iatom) + fhub = fhub + drx*pblock(i, j)*dhuckel(nb, jatom) + fqa = fqa + drx*pblock(i, j)*dqhuckel(na, iatom) + fqb = fqb + drx*pblock(i, j)*dqhuckel(nb, jatom) ELSE - fhua = fhua + hij*kijab(i, j, ikind, jkind)*sint(i, j, 1)*pblock(j, i)*kcnlk(la, ikind)*hena(na) - fhub = fhub + hij*kijab(i, j, ikind, jkind)*sint(i, j, 1)*pblock(j, i)*kcnlk(lb, jkind)*henb(nb) + fhua = fhua + drx*pblock(j, i)*dhuckel(na, iatom) + fhub = fhub + drx*pblock(j, i)*dhuckel(nb, jatom) + fqa = fqa + drx*pblock(j, i)*dqhuckel(na, iatom) + fqb = fqb + drx*pblock(j, i)*dqhuckel(nb, jatom) END IF END DO END DO - IF (iatom /= jatom) THEN - fhua = 2.0_dp*fhua - fhub = 2.0_dp*fhub - END IF + dcharges(iatom) = dcharges(iatom) + fqa + dcharges(jatom) = dcharges(jatom) + fqb END IF ! iatom atom_a = atom_of_kind(iatom) @@ -724,10 +574,6 @@ SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces) IF (use_virial) THEN fdik = fdika + fdikb CALL virial_pair_force(virial%pv_virial, -1._dp, fdik, rik) - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, iatom), -0.5_dp, fdik, rik) - CALL virial_pair_force(atprop%atstress(:, :, katom), -0.5_dp, fdik, rik) - END IF END IF END IF END DO @@ -745,17 +591,13 @@ SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces) force(kkind)%all_potential(:, atom_c) = force(kkind)%all_potential(:, atom_c) + fdik(:) IF (use_virial) THEN CALL virial_pair_force(virial%pv_virial, -1._dp, fdik, rik) - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, iatom), -0.5_dp, fdik, rik) - CALL virial_pair_force(atprop%atstress(:, :, katom), -0.5_dp, fdik, rik) - END IF END IF END IF END DO + ! force from R dendent Huckel element: Pia*Pib IF (diagblock) THEN force_ab = 0._dp ELSE - ! force from R dendent Huckel element n1 = SIZE(fblock, 1) n2 = SIZE(fblock, 2) ALLOCATE (dfblock(n1, n2)) @@ -808,44 +650,11 @@ SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces) f1 = 1.0_dp IF (iatom == jatom) f1 = 0.5_dp CALL virial_pair_force(virial%pv_virial, -f1, force_ab, rij) - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, iatom), -0.5_dp*f1, force_ab, rij) - CALL virial_pair_force(atprop%atstress(:, :, jatom), -0.5_dp*f1, force_ab, rij) - END IF END IF END IF DEALLOCATE (oint, owork, sint) - ! repulsive potential - IF (dr > 0.001_dp) THEN - erepij = zneffa*zneffb/dr*EXP(-SQRT(alphaa*alphab)*dr**kf) - erep = erep + erepij - IF (atprop%energy) THEN - atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*erepij - atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*erepij - END IF - IF (calculate_forces .AND. (iatom /= jatom .OR. dr > 0.001_dp)) THEN - derepij = -(1.0_dp/dr + SQRT(alphaa*alphab)*kf*dr**(kf - 1.0_dp))*erepij - force_rr(1) = derepij*rij(1)/dr - force_rr(2) = derepij*rij(2)/dr - force_rr(3) = derepij*rij(3)/dr - atom_a = atom_of_kind(iatom) - atom_b = atom_of_kind(jatom) - force(ikind)%repulsive(:, atom_a) = force(ikind)%repulsive(:, atom_a) - force_rr(:) - force(jkind)%repulsive(:, atom_b) = force(jkind)%repulsive(:, atom_b) + force_rr(:) - IF (use_virial) THEN - f1 = 1.0_dp - IF (iatom == jatom) f1 = 0.5_dp - CALL virial_pair_force(virial%pv_virial, -f1, force_rr, rij) - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, iatom), -0.5_dp*f1, force_rr, rij) - CALL virial_pair_force(atprop%atstress(:, :, jatom), -0.5_dp*f1, force_rr, rij) - END IF - END IF - END IF - END IF - END DO CALL neighbor_list_iterator_release(nl_iterator) @@ -856,13 +665,20 @@ SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces) END DO END DO - exb = 0.0_dp - IF (xb_inter) THEN - CALL xb_neighbors(neighbor_atoms, para_env) - CALL xb_interaction(exb, neighbor_atoms, atom_of_kind, kind_of, sab_xb, kx, kx2, rcab, & - calculate_forces, use_virial, force, virial, atprop) + ! EEQ forces (response and direct) + IF (calculate_forces) THEN + CALL para_env%sum(dcharges) + CALL xtb_eeq_forces(qs_env, charges, dcharges, cnumbers, dcnum, eeq_sparam) END IF + kf = xtb_control%kf + enscale = xtb_control%enscale + erep = 0.0_dp + CALL repulsive_potential(qs_env, erep, kf, enscale, calculate_forces) + + esrb = 0.0_dp + CALL srb_potential(qs_env, esrb, calculate_forces, xtb_control, cnumbers, dcnum) + enonbonded = 0.0_dp IF (do_nonbonded) THEN ! nonbonded interactions @@ -871,80 +687,37 @@ SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces) CALL nonbonded_correction(enonbonded, force, qs_env, xtb_control, sab_xtb_nonbond, & atomic_kind_set, calculate_forces, use_virial, virial, atprop, atom_of_kind) END IF + ! set repulsive energy - erep = erep + exb + enonbonded - IF (xb_inter) THEN - CALL para_env%sum(exb) - energy%xtb_xb_inter = exb - END IF + erep = erep + esrb + enonbonded IF (do_nonbonded) THEN CALL para_env%sum(enonbonded) energy%xtb_nonbonded = enonbonded END IF + CALL para_env%sum(esrb) + energy%srb = esrb CALL para_env%sum(erep) energy%repulsive = erep ! deallocate coordination numbers - DEALLOCATE (cnumbers) - IF (calculate_forces) THEN - DO iatom = 1, natom - DEALLOCATE (dcnum(iatom)%nlist, dcnum(iatom)%dvals, dcnum(iatom)%rik) - END DO - END IF - DEALLOCATE (dcnum) + CALL cnumber_release(cnumbers, dcnum, calculate_forces) ! deallocate Huckel parameters DEALLOCATE (huckel) + IF (calculate_forces) THEN + DEALLOCATE (dhuckel, dqhuckel) + END IF ! deallocate KAB parameters DEALLOCATE (kijab) - CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers) - IF (BTEST(cp_print_key_should_output(logger%iter_info, & - qs_env%input, "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN"), cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN", & - extension=".Log") - CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after) - after = MIN(MAX(after, 1), 16) - DO img = 1, nimg - CALL cp_dbcsr_write_sparse_matrix(matrix_h(1, img)%matrix, 4, after, qs_env, para_env, & - output_unit=iw, omit_headers=omit_headers) - END DO - CALL cp_print_key_finished_output(iw, logger, qs_env%input, "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN") - END IF - - IF (BTEST(cp_print_key_should_output(logger%iter_info, & - qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP"), cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP", & - extension=".Log") - CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after) - after = MIN(MAX(after, 1), 16) - DO img = 1, nimg - CALL cp_dbcsr_write_sparse_matrix(matrix_s(1, img)%matrix, 4, after, qs_env, para_env, & - output_unit=iw, omit_headers=omit_headers) - IF (BTEST(cp_print_key_should_output(logger%iter_info, & - qs_env%input, "DFT%PRINT%AO_MATRICES/DERIVATIVES"), cp_p_file)) THEN - DO i = 2, SIZE(matrix_s, 1) - CALL cp_dbcsr_write_sparse_matrix(matrix_s(i, img)%matrix, 4, after, qs_env, para_env, & - output_unit=iw, omit_headers=omit_headers) - END DO - END IF - END DO - CALL cp_print_key_finished_output(iw, logger, qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP") + ! deallocate charges + DEALLOCATE (charges) + IF (calculate_forces) THEN + DEALLOCATE (dcharges) END IF - ! *** Overlap condition number - IF (.NOT. calculate_forces) THEN - IF (cp_print_key_should_output(logger%iter_info, qs_env%input, & - "DFT%PRINT%OVERLAP_CONDITION") .NE. 0) THEN - iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%OVERLAP_CONDITION", & - extension=".Log") - CALL section_vals_val_get(qs_env%input, "DFT%PRINT%OVERLAP_CONDITION%1-NORM", l_val=norml1) - CALL section_vals_val_get(qs_env%input, "DFT%PRINT%OVERLAP_CONDITION%DIAGONALIZATION", l_val=norml2) - CALL section_vals_val_get(qs_env%input, "DFT%PRINT%OVERLAP_CONDITION%ARNOLDI", l_val=use_arnoldi) - CALL get_qs_env(qs_env=qs_env, blacs_env=blacs_env) - CALL overlap_condnum(matrix_s, condnum, iw, norml1, norml2, use_arnoldi, blacs_env) - END IF - END IF + ! AO matrix outputs + CALL ao_matrix_output(qs_env, matrix_h, matrix_s, calculate_forces) DEALLOCATE (basis_set_list) IF (calculate_forces) THEN @@ -956,141 +729,148 @@ SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces) END IF END IF - IF (xb_inter) THEN - DO ikind = 1, nkind - IF (ASSOCIATED(neighbor_atoms(ikind)%coord)) THEN - DEALLOCATE (neighbor_atoms(ikind)%coord) - END IF - IF (ASSOCIATED(neighbor_atoms(ikind)%rab)) THEN - DEALLOCATE (neighbor_atoms(ikind)%rab) - END IF - IF (ASSOCIATED(neighbor_atoms(ikind)%katom)) THEN - DEALLOCATE (neighbor_atoms(ikind)%katom) - END IF - END DO - DEALLOCATE (neighbor_atoms) - DEALLOCATE (kx, rcab) - END IF - CALL timestop(handle) - END SUBROUTINE build_xtb_matrices + END SUBROUTINE build_gfn0_xtb_matrices ! ************************************************************************************************** !> \brief ... !> \param qs_env ... -!> \param p_matrix ... +!> \param calculate_forces ... ! ************************************************************************************************** - SUBROUTINE xtb_hab_force(qs_env, p_matrix) + SUBROUTINE build_gfn1_xtb_matrices(qs_env, calculate_forces) TYPE(qs_environment_type), POINTER :: qs_env - TYPE(dbcsr_type), POINTER :: p_matrix + LOGICAL, INTENT(IN) :: calculate_forces - CHARACTER(LEN=*), PARAMETER :: routineN = 'xtb_hab_force' + CHARACTER(LEN=*), PARAMETER :: routineN = 'build_gfn1_xtb_matrices' INTEGER :: atom_a, atom_b, atom_c, handle, i, iatom, ic, icol, ikind, img, ir, irow, iset, & - j, jatom, jkind, jset, katom, kkind, la, lb, ldsab, lmaxa, lmaxb, maxder, maxs, n1, n2, & - na, natom, natorb_a, natorb_b, nb, ncoa, ncob, nderivatives, nimg, nkind, nsa, nsb, & - nseta, nsetb, nshell, sgfa, sgfb, za, zb - INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, atomnumber, kind_of - INTEGER, DIMENSION(25) :: laoa, laob, lval, naoa, naob + j, jatom, jkind, jset, katom, kkind, la, lb, ldsab, lmaxa, lmaxb, maxder, n1, n2, na, & + natom, natorb_a, natorb_b, nb, ncoa, ncob, nderivatives, nimg, nkind, nsa, nsb, nseta, & + nsetb, sgfa, sgfb, za, zb + INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of + INTEGER, DIMENSION(25) :: laoa, laob, naoa, naob INTEGER, DIMENSION(3) :: cell INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & npgfb, nsgfa, nsgfb INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb - LOGICAL :: defined, diagblock, floating_a, found, & - ghost_a, use_virial - LOGICAL, ALLOCATABLE, DIMENSION(:) :: floating, ghost - REAL(KIND=dp) :: alphaa, alphab, dfp, dhij, dr, drk, drx, ena, enb, etaa, etab, f0, fen, & - fhua, fhub, fhud, foab, hij, k2sh, kab, kcnd, kcnp, kcns, kd, ken, kf, kg, kia, kjb, kp, & - ks, ksp, kx2, kxr, rcova, rcovab, rcovb, rrab, zneffa, zneffb + INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index + LOGICAL :: defined, diagblock, do_nonbonded, found, & + use_virial, xb_inter + REAL(KIND=dp) :: dfp, dhij, dr, drk, drx, enonbonded, & + enscale, erep, etaa, etab, exb, f0, & + f1, fhua, fhub, fhud, foab, hij, kf, & + rcova, rcovab, rcovb, rrab REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: cnumbers - REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: dfblock, huckel, kcnlk, owork + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: dfblock, dhuckel, huckel, owork REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: oint, sint REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: kijab - REAL(KIND=dp), DIMENSION(0:3) :: kl REAL(KIND=dp), DIMENSION(3) :: fdik, fdika, fdikb, force_ab, rij, rik - REAL(KIND=dp), DIMENSION(5) :: dpia, dpib, hena, henb, kappaa, kappab, & - kpolya, kpolyb, pia, pib + REAL(KIND=dp), DIMENSION(5) :: dpia, dpib, kpolya, kpolyb, pia, pib REAL(KIND=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b REAL(KIND=dp), DIMENSION(:, :), POINTER :: fblock, pblock, rpgfa, rpgfb, sblock, & - scon_a, scon_b, zeta, zetb + scon_a, scon_b, wblock, zeta, zetb TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(atprop_type), POINTER :: atprop TYPE(block_p_type), DIMENSION(2:4) :: dsblocks TYPE(cp_logger_type), POINTER :: logger - TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_s + TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p, matrix_s, matrix_w TYPE(dcnum_type), ALLOCATABLE, DIMENSION(:) :: dcnum TYPE(dft_control_type), POINTER :: dft_control TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b + TYPE(kpoint_type), POINTER :: kpoints TYPE(mp_para_env_type), POINTER :: para_env TYPE(neighbor_list_iterator_p_type), & DIMENSION(:), POINTER :: nl_iterator TYPE(neighbor_list_set_p_type), DIMENSION(:), & - POINTER :: sab_orb + POINTER :: sab_orb, sab_xtb_nonbond TYPE(particle_type), DIMENSION(:), POINTER :: particle_set TYPE(qs_dispersion_type), POINTER :: dispersion_env + TYPE(qs_energy_type), POINTER :: energy TYPE(qs_force_type), DIMENSION(:), POINTER :: force TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set TYPE(qs_ks_env_type), POINTER :: ks_env + TYPE(qs_rho_type), POINTER :: rho + TYPE(virial_type), POINTER :: virial TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b TYPE(xtb_control_type), POINTER :: xtb_control CALL timeset(routineN, handle) - NULLIFY (logger) + NULLIFY (logger, virial, atprop) logger => cp_get_default_logger() - NULLIFY (matrix_h, matrix_s, atomic_kind_set, qs_kind_set, sab_orb) + NULLIFY (matrix_h, matrix_s, matrix_p, matrix_w, atomic_kind_set, & + qs_kind_set, sab_orb, ks_env) CALL get_qs_env(qs_env=qs_env, & + ks_env=ks_env, & + energy=energy, & atomic_kind_set=atomic_kind_set, & qs_kind_set=qs_kind_set, & - dft_control=dft_control, & + matrix_h_kp=matrix_h, & + matrix_s_kp=matrix_s, & para_env=para_env, & + atprop=atprop, & + dft_control=dft_control, & sab_orb=sab_orb) nkind = SIZE(atomic_kind_set) xtb_control => dft_control%qs_control%xtb_control + xb_inter = xtb_control%xb_interaction + do_nonbonded = xtb_control%do_nonbonded nimg = dft_control%nimages - nderivatives = 1 + nderivatives = 0 + IF (calculate_forces) nderivatives = 1 + IF (dft_control%tddfpt2_control%enabled) nderivatives = 1 maxder = ncoset(nderivatives) - ! global parameters (Table 2 from Ref.) - ks = xtb_control%ks - kp = xtb_control%kp - kd = xtb_control%kd - ksp = xtb_control%ksp - k2sh = xtb_control%k2sh - kg = xtb_control%kg - kf = xtb_control%kf - kcns = xtb_control%kcns - kcnp = xtb_control%kcnp - kcnd = xtb_control%kcnd - ken = xtb_control%ken - kxr = xtb_control%kxr - kx2 = xtb_control%kx2 - NULLIFY (particle_set) CALL get_qs_env(qs_env=qs_env, particle_set=particle_set) natom = SIZE(particle_set) - CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, atom_of_kind=atom_of_kind) - CALL get_qs_kind_set(qs_kind_set=qs_kind_set, maxsgf=maxs, basis_type="ORB") + CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, & + atom_of_kind=atom_of_kind, kind_of=kind_of) - NULLIFY (force) - CALL get_qs_env(qs_env=qs_env, force=force) - use_virial = .FALSE. - CPASSERT(nimg == 1) + IF (calculate_forces) THEN + NULLIFY (rho, force, matrix_w) + CALL get_qs_env(qs_env=qs_env, & + rho=rho, matrix_w_kp=matrix_w, & + virial=virial, force=force) + CALL qs_rho_get(rho, rho_ao_kp=matrix_p) + + IF (SIZE(matrix_p, 1) == 2) THEN + DO img = 1, nimg + CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, & + alpha_scalar=1.0_dp, beta_scalar=1.0_dp) + CALL dbcsr_add(matrix_w(1, img)%matrix, matrix_w(2, img)%matrix, & + alpha_scalar=1.0_dp, beta_scalar=1.0_dp) + END DO + END IF + use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer) + END IF + ! atomic energy decomposition + IF (atprop%energy) THEN + CALL atprop_array_init(atprop%atecc, natom) + END IF + + NULLIFY (cell_to_index) + IF (nimg > 1) THEN + CALL get_ks_env(ks_env=ks_env, kpoints=kpoints) + CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index) + END IF ! set up basis set lists ALLOCATE (basis_set_list(nkind)) CALL basis_set_list_setup(basis_set_list, "ORB", qs_kind_set) ! allocate overlap matrix - CALL get_qs_env(qs_env=qs_env, ks_env=ks_env) CALL dbcsr_allocate_matrix_set(matrix_s, maxder, nimg) CALL create_sab_matrix(ks_env, matrix_s, "xTB OVERLAP MATRIX", basis_set_list, basis_set_list, & sab_orb, .TRUE.) + CALL set_ks_env(ks_env, matrix_s_kp=matrix_s) + ! initialize H matrix CALL dbcsr_allocate_matrix_set(matrix_h, 1, nimg) DO img = 1, nimg @@ -1099,109 +879,23 @@ SUBROUTINE xtb_hab_force(qs_env, p_matrix) name="HAMILTONIAN MATRIX") CALL cp_dbcsr_alloc_block_from_nbl(matrix_h(1, img)%matrix, sab_orb) END DO + CALL set_ks_env(ks_env, matrix_h_kp=matrix_h) ! Calculate coordination numbers ! needed for effective atomic energy levels (Eq. 12) ! code taken from D3 dispersion energy - ALLOCATE (cnumbers(natom)) - cnumbers = 0._dp - ALLOCATE (dcnum(natom)) - dcnum(:)%neighbors = 0 - DO iatom = 1, natom - ALLOCATE (dcnum(iatom)%nlist(10), dcnum(iatom)%dvals(10), dcnum(iatom)%rik(3, 10)) - END DO + CALL cnumber_init(qs_env, cnumbers, dcnum, 1, calculate_forces) - ALLOCATE (ghost(nkind), floating(nkind), atomnumber(nkind)) - DO ikind = 1, nkind - CALL get_atomic_kind(atomic_kind_set(ikind), z=za) - CALL get_qs_kind(qs_kind_set(ikind), ghost=ghost_a, floating=floating_a) - ghost(ikind) = ghost_a - floating(ikind) = floating_a - atomnumber(ikind) = za - END DO + ! vdW Potential CALL get_qs_env(qs_env=qs_env, dispersion_env=dispersion_env) - CALL d3_cnumber(qs_env, dispersion_env, cnumbers, dcnum, ghost, floating, atomnumber, & - .TRUE., .FALSE.) - DEALLOCATE (ghost, floating, atomnumber) - CALL para_env%sum(cnumbers) - CALL dcnum_distribute(dcnum, para_env) + CALL calculate_dispersion_pairpot(qs_env, dispersion_env, & + energy%dispersion, calculate_forces) ! Calculate Huckel parameters - ! Eq 12 - ! huckel(nshell,natom) - ALLOCATE (kcnlk(0:3, nkind)) - DO ikind = 1, nkind - CALL get_atomic_kind(atomic_kind_set(ikind), z=za) - IF (metal(za)) THEN - kcnlk(0:3, ikind) = 0.0_dp - ELSEIF (early3d(za)) THEN - kcnlk(0, ikind) = kcns - kcnlk(1, ikind) = kcnp - kcnlk(2, ikind) = 0.005_dp - kcnlk(3, ikind) = 0.0_dp - ELSE - kcnlk(0, ikind) = kcns - kcnlk(1, ikind) = kcnp - kcnlk(2, ikind) = kcnd - kcnlk(3, ikind) = 0.0_dp - END IF - END DO - ALLOCATE (huckel(5, natom)) - CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of) - DO iatom = 1, natom - ikind = kind_of(iatom) - CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) - CALL get_xtb_atom_param(xtb_atom_a, nshell=nshell, lval=lval, hen=hena) - huckel(:, iatom) = 0.0_dp - DO i = 1, nshell - huckel(i, iatom) = hena(i)*(1._dp + kcnlk(lval(i), ikind)*cnumbers(iatom)) - END DO - END DO + CALL gfn1_huckel(qs_env, cnumbers, huckel, dhuckel, calculate_forces) - ! Calculate KAB parameters and Huckel parameters and electronegativity correction - kl(0) = ks - kl(1) = kp - kl(2) = kd - kl(3) = 0.0_dp - ALLOCATE (kijab(maxs, maxs, nkind, nkind)) - kijab = 0.0_dp - DO ikind = 1, nkind - CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) - CALL get_xtb_atom_param(xtb_atom_a, defined=defined, natorb=natorb_a) - IF (.NOT. defined .OR. natorb_a < 1) CYCLE - CALL get_xtb_atom_param(xtb_atom_a, z=za, nao=naoa, lao=laoa, electronegativity=ena) - DO jkind = 1, nkind - CALL get_qs_kind(qs_kind_set(jkind), xtb_parameter=xtb_atom_b) - CALL get_xtb_atom_param(xtb_atom_b, defined=defined, natorb=natorb_b) - IF (.NOT. defined .OR. natorb_b < 1) CYCLE - CALL get_xtb_atom_param(xtb_atom_b, z=zb, nao=naob, lao=laob, electronegativity=enb) - ! get Fen = (1+ken*deltaEN^2) - fen = 1.0_dp + ken*(ena - enb)**2 - ! Kab - kab = xtb_set_kab(za, zb, xtb_control) - DO j = 1, natorb_b - lb = laob(j) - nb = naob(j) - DO i = 1, natorb_a - la = laoa(i) - na = naoa(i) - kia = kl(la) - kjb = kl(lb) - IF (zb == 1 .AND. nb == 2) kjb = k2sh - IF (za == 1 .AND. na == 2) kia = k2sh - IF ((zb == 1 .AND. nb == 2) .OR. (za == 1 .AND. na == 2)) THEN - kijab(i, j, ikind, jkind) = 0.5_dp*(kia + kjb) - ELSE - IF ((la == 0 .AND. lb == 1) .OR. (la == 1 .AND. lb == 0)) THEN - kijab(i, j, ikind, jkind) = ksp*kab*fen - ELSE - kijab(i, j, ikind, jkind) = 0.5_dp*(kia + kjb)*kab*fen - END IF - END IF - END DO - END DO - END DO - END DO + ! Calculate KAB parameters and electronegativity correction + CALL gfn1_kpair(qs_env, kijab) ! loop over all atom pairs with a non-zero overlap (sab_orb) CALL neighbor_list_iterator_create(nl_iterator, sab_orb) @@ -1219,13 +913,16 @@ SUBROUTINE xtb_hab_force(qs_env, p_matrix) ! atomic parameters CALL get_xtb_atom_param(xtb_atom_a, z=za, nao=naoa, lao=laoa, rcov=rcova, eta=etaa, & - lmax=lmaxa, nshell=nsa, alpha=alphaa, zneff=zneffa, kpoly=kpolya, & - kappa=kappaa, hen=hena) + lmax=lmaxa, nshell=nsa, kpoly=kpolya) CALL get_xtb_atom_param(xtb_atom_b, z=zb, nao=naob, lao=laob, rcov=rcovb, eta=etab, & - lmax=lmaxb, nshell=nsb, alpha=alphab, zneff=zneffb, kpoly=kpolyb, & - kappa=kappab, hen=henb) + lmax=lmaxb, nshell=nsb, kpoly=kpolyb) - ic = 1 + IF (nimg == 1) THEN + ic = 1 + ELSE + ic = cell_to_index(cell(1), cell(2), cell(3)) + CPASSERT(ic > 0) + END IF icol = MAX(iatom, jatom) irow = MIN(iatom, jatom) @@ -1237,16 +934,22 @@ SUBROUTINE xtb_hab_force(qs_env, p_matrix) row=irow, col=icol, BLOCK=fblock, found=found) CPASSERT(found) - NULLIFY (pblock) - CALL dbcsr_get_block_p(matrix=p_matrix, & - row=irow, col=icol, block=pblock, found=found) - CPASSERT(ASSOCIATED(pblock)) - DO i = 2, 4 - NULLIFY (dsblocks(i)%block) - CALL dbcsr_get_block_p(matrix=matrix_s(i, ic)%matrix, & - row=irow, col=icol, BLOCK=dsblocks(i)%block, found=found) + IF (calculate_forces) THEN + NULLIFY (pblock) + CALL dbcsr_get_block_p(matrix=matrix_p(1, ic)%matrix, & + row=irow, col=icol, block=pblock, found=found) CPASSERT(found) - END DO + NULLIFY (wblock) + CALL dbcsr_get_block_p(matrix=matrix_w(1, ic)%matrix, & + row=irow, col=icol, block=wblock, found=found) + CPASSERT(found) + DO i = 2, 4 + NULLIFY (dsblocks(i)%block) + CALL dbcsr_get_block_p(matrix=matrix_s(i, ic)%matrix, & + row=irow, col=icol, BLOCK=dsblocks(i)%block, found=found) + CPASSERT(found) + END DO + END IF ! overlap basis_set_a => basis_set_list(ikind)%gto_basis_set @@ -1292,47 +995,75 @@ SUBROUTINE xtb_hab_force(qs_env, p_matrix) ncob = npgfb(jset)*ncoset(lb_max(jset)) n2 = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1)) sgfb = first_sgfb(1, jset) - CALL overlap_ab(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), & - lb_max(jset), lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), & - rij, sab=oint(:, :, 1), dab=oint(:, :, 2:4)) + IF (calculate_forces) THEN + CALL overlap_ab(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), & + lb_max(jset), lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), & + rij, sab=oint(:, :, 1), dab=oint(:, :, 2:4)) + ELSE + CALL overlap_ab(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), & + lb_max(jset), lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), & + rij, sab=oint(:, :, 1)) + END IF ! Contraction - DO i = 1, 4 - CALL contraction(oint(:, :, i), owork, ca=scon_a(:, sgfa:), na=n1, ma=nsgfa(iset), & - cb=scon_b(:, sgfb:), nb=n2, mb=nsgfb(jset), fscale=1.0_dp, trans=.FALSE.) - CALL block_add("IN", owork, nsgfa(iset), nsgfb(jset), sint(:, :, i), sgfa, sgfb, trans=.FALSE.) - END DO + CALL contraction(oint(:, :, 1), owork, ca=scon_a(:, sgfa:), na=n1, ma=nsgfa(iset), & + cb=scon_b(:, sgfb:), nb=n2, mb=nsgfb(jset), fscale=1.0_dp, trans=.FALSE.) + CALL block_add("IN", owork, nsgfa(iset), nsgfb(jset), sint(:, :, 1), sgfa, sgfb, trans=.FALSE.) + IF (calculate_forces) THEN + DO i = 2, 4 + CALL contraction(oint(:, :, i), owork, ca=scon_a(:, sgfa:), na=n1, ma=nsgfa(iset), & + cb=scon_b(:, sgfb:), nb=n2, mb=nsgfb(jset), fscale=1.0_dp, trans=.FALSE.) + CALL block_add("IN", owork, nsgfa(iset), nsgfb(jset), sint(:, :, i), sgfa, sgfb, trans=.FALSE.) + END DO + END IF END DO END DO + ! forces W matrix + IF (calculate_forces) THEN + DO i = 1, 3 + IF (iatom <= jatom) THEN + force_ab(i) = SUM(sint(:, :, i + 1)*wblock(:, :)) + ELSE + force_ab(i) = SUM(sint(:, :, i + 1)*TRANSPOSE(wblock(:, :))) + END IF + END DO + f1 = 2.0_dp + force(ikind)%overlap(:, atom_a) = force(ikind)%overlap(:, atom_a) - f1*force_ab(:) + force(jkind)%overlap(:, atom_b) = force(jkind)%overlap(:, atom_b) + f1*force_ab(:) + IF (use_virial .AND. dr > 1.e-3_dp) THEN + IF (iatom == jatom) f1 = 1.0_dp + CALL virial_pair_force(virial%pv_virial, -f1, force_ab, rij) + END IF + END IF ! update S matrix IF (iatom <= jatom) THEN sblock(:, :) = sblock(:, :) + sint(:, :, 1) ELSE sblock(:, :) = sblock(:, :) + TRANSPOSE(sint(:, :, 1)) END IF - DO i = 2, 4 - IF (iatom <= jatom) THEN - dsblocks(i)%block(:, :) = dsblocks(i)%block(:, :) + sint(:, :, i) - ELSE - dsblocks(i)%block(:, :) = dsblocks(i)%block(:, :) - TRANSPOSE(sint(:, :, i)) - END IF - END DO + IF (calculate_forces) THEN + DO i = 2, 4 + IF (iatom <= jatom) THEN + dsblocks(i)%block(:, :) = dsblocks(i)%block(:, :) + sint(:, :, i) + ELSE + dsblocks(i)%block(:, :) = dsblocks(i)%block(:, :) - TRANSPOSE(sint(:, :, i)) + END IF + END DO + END IF ! Calculate Pi = Pia * Pib (Eq. 11) rcovab = rcova + rcovb rrab = SQRT(dr/rcovab) - DO i = 1, nsa - pia(i) = 1._dp + kpolya(i)*rrab - END DO - DO i = 1, nsb - pib(i) = 1._dp + kpolyb(i)*rrab - END DO - IF (dr > 1.e-6_dp) THEN - drx = 0.5_dp/rrab/rcovab - ELSE - drx = 0.0_dp + pia(1:nsa) = 1._dp + kpolya(1:nsa)*rrab + pib(1:nsb) = 1._dp + kpolyb(1:nsb)*rrab + IF (calculate_forces) THEN + IF (dr > 1.e-6_dp) THEN + drx = 0.5_dp/rrab/rcovab + ELSE + drx = 0.0_dp + END IF + dpia(1:nsa) = drx*kpolya(1:nsa) + dpib(1:nsb) = drx*kpolyb(1:nsb) END IF - dpia(1:nsa) = drx*kpolya(1:nsa) - dpib(1:nsb) = drx*kpolyb(1:nsb) ! diagonal block diagblock = .FALSE. @@ -1359,122 +1090,137 @@ SUBROUTINE xtb_hab_force(qs_env, p_matrix) END DO END DO END IF - - f0 = 1.0_dp - IF (irow == iatom) f0 = -1.0_dp - ! Derivative wrt coordination number - fhua = 0.0_dp - fhub = 0.0_dp - fhud = 0.0_dp - IF (diagblock) THEN - DO i = 1, natorb_a - la = laoa(i) - na = naoa(i) - fhud = fhud + pblock(i, i)*kcnlk(la, ikind)*hena(na) - END DO - ELSE - DO j = 1, natorb_b - lb = laob(j) - nb = naob(j) + IF (calculate_forces) THEN + f0 = 1.0_dp + IF (irow == iatom) f0 = -1.0_dp + ! Derivative wrt coordination number + fhua = 0.0_dp + fhub = 0.0_dp + fhud = 0.0_dp + IF (diagblock) THEN DO i = 1, natorb_a la = laoa(i) na = naoa(i) - hij = 0.5_dp*pia(na)*pib(nb) - IF (iatom <= jatom) THEN - fhua = fhua + hij*kijab(i, j, ikind, jkind)*sint(i, j, 1)*pblock(i, j)*kcnlk(la, ikind)*hena(na) - fhub = fhub + hij*kijab(i, j, ikind, jkind)*sint(i, j, 1)*pblock(i, j)*kcnlk(lb, jkind)*henb(nb) - ELSE - fhua = fhua + hij*kijab(i, j, ikind, jkind)*sint(i, j, 1)*pblock(j, i)*kcnlk(la, ikind)*hena(na) - fhub = fhub + hij*kijab(i, j, ikind, jkind)*sint(i, j, 1)*pblock(j, i)*kcnlk(lb, jkind)*henb(nb) - END IF + fhud = fhud + pblock(i, i)*dhuckel(na, iatom) END DO - END DO - IF (iatom /= jatom) THEN - fhua = 2.0_dp*fhua - fhub = 2.0_dp*fhub - END IF - END IF - ! iatom - atom_a = atom_of_kind(iatom) - DO i = 1, dcnum(iatom)%neighbors - katom = dcnum(iatom)%nlist(i) - kkind = kind_of(katom) - atom_c = atom_of_kind(katom) - rik = dcnum(iatom)%rik(:, i) - drk = SQRT(SUM(rik(:)**2)) - IF (drk > 1.e-3_dp) THEN - fdika(:) = fhua*dcnum(iatom)%dvals(i)*rik(:)/drk - force(ikind)%all_potential(:, atom_a) = force(ikind)%all_potential(:, atom_a) - fdika(:) - force(kkind)%all_potential(:, atom_c) = force(kkind)%all_potential(:, atom_c) + fdika(:) - fdikb(:) = fhud*dcnum(iatom)%dvals(i)*rik(:)/drk - force(ikind)%all_potential(:, atom_a) = force(ikind)%all_potential(:, atom_a) - fdikb(:) - force(kkind)%all_potential(:, atom_c) = force(kkind)%all_potential(:, atom_c) + fdikb(:) - END IF - END DO - ! jatom - atom_b = atom_of_kind(jatom) - DO i = 1, dcnum(jatom)%neighbors - katom = dcnum(jatom)%nlist(i) - kkind = kind_of(katom) - atom_c = atom_of_kind(katom) - rik = dcnum(jatom)%rik(:, i) - drk = SQRT(SUM(rik(:)**2)) - IF (drk > 1.e-3_dp) THEN - fdik(:) = fhub*dcnum(jatom)%dvals(i)*rik(:)/drk - force(jkind)%all_potential(:, atom_b) = force(jkind)%all_potential(:, atom_b) - fdik(:) - force(kkind)%all_potential(:, atom_c) = force(kkind)%all_potential(:, atom_c) + fdik(:) + ELSE + DO j = 1, natorb_b + lb = laob(j) + nb = naob(j) + DO i = 1, natorb_a + la = laoa(i) + na = naoa(i) + hij = 0.5_dp*pia(na)*pib(nb) + IF (iatom <= jatom) THEN + fhua = fhua + hij*kijab(i, j, ikind, jkind)*sint(i, j, 1)*pblock(i, j)*dhuckel(na, iatom) + fhub = fhub + hij*kijab(i, j, ikind, jkind)*sint(i, j, 1)*pblock(i, j)*dhuckel(nb, jatom) + ELSE + fhua = fhua + hij*kijab(i, j, ikind, jkind)*sint(i, j, 1)*pblock(j, i)*dhuckel(na, iatom) + fhub = fhub + hij*kijab(i, j, ikind, jkind)*sint(i, j, 1)*pblock(j, i)*dhuckel(nb, jatom) + END IF + END DO + END DO + IF (iatom /= jatom) THEN + fhua = 2.0_dp*fhua + fhub = 2.0_dp*fhub + END IF END IF - END DO - IF (diagblock) THEN - force_ab = 0._dp - ELSE - ! force from R dendent Huckel element - n1 = SIZE(fblock, 1) - n2 = SIZE(fblock, 2) - ALLOCATE (dfblock(n1, n2)) - dfblock = 0.0_dp - DO j = 1, natorb_b - lb = laob(j) - nb = naob(j) - DO i = 1, natorb_a - la = laoa(i) - na = naoa(i) - dhij = 0.5_dp*(huckel(na, iatom) + huckel(nb, jatom))*(dpia(na)*pib(nb) + pia(na)*dpib(nb)) - IF (iatom <= jatom) THEN - dfblock(i, j) = dfblock(i, j) + dhij*sint(i, j, 1)*kijab(i, j, ikind, jkind) - ELSE - dfblock(j, i) = dfblock(j, i) + dhij*sint(i, j, 1)*kijab(i, j, ikind, jkind) + ! iatom + atom_a = atom_of_kind(iatom) + DO i = 1, dcnum(iatom)%neighbors + katom = dcnum(iatom)%nlist(i) + kkind = kind_of(katom) + atom_c = atom_of_kind(katom) + rik = dcnum(iatom)%rik(:, i) + drk = SQRT(SUM(rik(:)**2)) + IF (drk > 1.e-3_dp) THEN + fdika(:) = fhua*dcnum(iatom)%dvals(i)*rik(:)/drk + force(ikind)%all_potential(:, atom_a) = force(ikind)%all_potential(:, atom_a) - fdika(:) + force(kkind)%all_potential(:, atom_c) = force(kkind)%all_potential(:, atom_c) + fdika(:) + fdikb(:) = fhud*dcnum(iatom)%dvals(i)*rik(:)/drk + force(ikind)%all_potential(:, atom_a) = force(ikind)%all_potential(:, atom_a) - fdikb(:) + force(kkind)%all_potential(:, atom_c) = force(kkind)%all_potential(:, atom_c) + fdikb(:) + IF (use_virial) THEN + fdik = fdika + fdikb + CALL virial_pair_force(virial%pv_virial, -1._dp, fdik, rik) END IF - END DO + END IF + END DO + ! jatom + atom_b = atom_of_kind(jatom) + DO i = 1, dcnum(jatom)%neighbors + katom = dcnum(jatom)%nlist(i) + kkind = kind_of(katom) + atom_c = atom_of_kind(katom) + rik = dcnum(jatom)%rik(:, i) + drk = SQRT(SUM(rik(:)**2)) + IF (drk > 1.e-3_dp) THEN + fdik(:) = fhub*dcnum(jatom)%dvals(i)*rik(:)/drk + force(jkind)%all_potential(:, atom_b) = force(jkind)%all_potential(:, atom_b) - fdik(:) + force(kkind)%all_potential(:, atom_c) = force(kkind)%all_potential(:, atom_c) + fdik(:) + IF (use_virial) THEN + CALL virial_pair_force(virial%pv_virial, -1._dp, fdik, rik) + END IF + END IF END DO - dfp = f0*SUM(dfblock(:, :)*pblock(:, :)) - DO ir = 1, 3 - foab = 2.0_dp*dfp*rij(ir)/dr - ! force from overlap matrix contribution to H + ! force from R dendent Huckel element: Pia*Pib + IF (diagblock) THEN + force_ab = 0._dp + ELSE + n1 = SIZE(fblock, 1) + n2 = SIZE(fblock, 2) + ALLOCATE (dfblock(n1, n2)) + dfblock = 0.0_dp DO j = 1, natorb_b lb = laob(j) nb = naob(j) DO i = 1, natorb_a la = laoa(i) na = naoa(i) - hij = 0.5_dp*(huckel(na, iatom) + huckel(nb, jatom))*pia(na)*pib(nb) + dhij = 0.5_dp*(huckel(na, iatom) + huckel(nb, jatom))*(dpia(na)*pib(nb) + pia(na)*dpib(nb)) IF (iatom <= jatom) THEN - foab = foab + 2.0_dp*hij*sint(i, j, ir + 1)*pblock(i, j)*kijab(i, j, ikind, jkind) + dfblock(i, j) = dfblock(i, j) + dhij*sint(i, j, 1)*kijab(i, j, ikind, jkind) ELSE - foab = foab - 2.0_dp*hij*sint(i, j, ir + 1)*pblock(j, i)*kijab(i, j, ikind, jkind) + dfblock(j, i) = dfblock(j, i) + dhij*sint(i, j, 1)*kijab(i, j, ikind, jkind) END IF END DO END DO - force_ab(ir) = foab - END DO - DEALLOCATE (dfblock) + dfp = f0*SUM(dfblock(:, :)*pblock(:, :)) + DO ir = 1, 3 + foab = 2.0_dp*dfp*rij(ir)/dr + ! force from overlap matrix contribution to H + DO j = 1, natorb_b + lb = laob(j) + nb = naob(j) + DO i = 1, natorb_a + la = laoa(i) + na = naoa(i) + hij = 0.5_dp*(huckel(na, iatom) + huckel(nb, jatom))*pia(na)*pib(nb) + IF (iatom <= jatom) THEN + foab = foab + 2.0_dp*hij*sint(i, j, ir + 1)*pblock(i, j)*kijab(i, j, ikind, jkind) + ELSE + foab = foab - 2.0_dp*hij*sint(i, j, ir + 1)*pblock(j, i)*kijab(i, j, ikind, jkind) + END IF + END DO + END DO + force_ab(ir) = foab + END DO + DEALLOCATE (dfblock) + END IF END IF - atom_a = atom_of_kind(iatom) - atom_b = atom_of_kind(jatom) - IF (irow == iatom) force_ab = -force_ab - force(ikind)%all_potential(:, atom_a) = force(ikind)%all_potential(:, atom_a) - force_ab(:) - force(jkind)%all_potential(:, atom_b) = force(jkind)%all_potential(:, atom_b) + force_ab(:) + IF (calculate_forces) THEN + atom_a = atom_of_kind(iatom) + atom_b = atom_of_kind(jatom) + IF (irow == iatom) force_ab = -force_ab + force(ikind)%all_potential(:, atom_a) = force(ikind)%all_potential(:, atom_a) - force_ab(:) + force(jkind)%all_potential(:, atom_b) = force(jkind)%all_potential(:, atom_b) + force_ab(:) + IF (use_virial) THEN + f1 = 1.0_dp + IF (iatom == jatom) f1 = 0.5_dp + CALL virial_pair_force(virial%pv_virial, -f1, force_ab, rij) + END IF + END IF DEALLOCATE (oint, owork, sint) @@ -1487,716 +1233,139 @@ SUBROUTINE xtb_hab_force(qs_env, p_matrix) CALL dbcsr_finalize(matrix_s(i, img)%matrix) END DO END DO - CALL dbcsr_deallocate_matrix_set(matrix_s) - CALL dbcsr_deallocate_matrix_set(matrix_h) + + kf = xtb_control%kf + enscale = xtb_control%enscale + erep = 0.0_dp + CALL repulsive_potential(qs_env, erep, kf, enscale, calculate_forces) + + exb = 0.0_dp + IF (xb_inter) THEN + CALL xb_interaction(qs_env, exb, calculate_forces) + END IF + + enonbonded = 0.0_dp + IF (do_nonbonded) THEN + ! nonbonded interactions + NULLIFY (sab_xtb_nonbond) + CALL get_qs_env(qs_env=qs_env, sab_xtb_nonbond=sab_xtb_nonbond) + CALL nonbonded_correction(enonbonded, force, qs_env, xtb_control, sab_xtb_nonbond, & + atomic_kind_set, calculate_forces, use_virial, virial, atprop, atom_of_kind) + END IF + + ! set repulsive energy + erep = erep + exb + enonbonded + IF (xb_inter) THEN + CALL para_env%sum(exb) + energy%xtb_xb_inter = exb + END IF + IF (do_nonbonded) THEN + CALL para_env%sum(enonbonded) + energy%xtb_nonbonded = enonbonded + END IF + CALL para_env%sum(erep) + energy%repulsive = erep ! deallocate coordination numbers - DEALLOCATE (cnumbers) - DO iatom = 1, natom - DEALLOCATE (dcnum(iatom)%nlist, dcnum(iatom)%dvals, dcnum(iatom)%rik) - END DO - DEALLOCATE (dcnum) + CALL cnumber_release(cnumbers, dcnum, calculate_forces) ! deallocate Huckel parameters DEALLOCATE (huckel) + IF (calculate_forces) THEN + DEALLOCATE (dhuckel) + END IF ! deallocate KAB parameters DEALLOCATE (kijab) + ! AO matrix outputs + CALL ao_matrix_output(qs_env, matrix_h, matrix_s, calculate_forces) + DEALLOCATE (basis_set_list) + IF (calculate_forces) THEN + IF (SIZE(matrix_p, 1) == 2) THEN + DO img = 1, nimg + CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, alpha_scalar=1.0_dp, & + beta_scalar=-1.0_dp) + END DO + END IF + END IF CALL timestop(handle) - END SUBROUTINE xtb_hab_force + END SUBROUTINE build_gfn1_xtb_matrices ! ************************************************************************************************** !> \brief ... !> \param qs_env ... +!> \param matrix_h ... +!> \param matrix_s ... !> \param calculate_forces ... -!> \param just_energy ... -!> \param ext_ks_matrix ... ! ************************************************************************************************** - SUBROUTINE build_xtb_ks_matrix(qs_env, calculate_forces, just_energy, ext_ks_matrix) + SUBROUTINE ao_matrix_output(qs_env, matrix_h, matrix_s, calculate_forces) TYPE(qs_environment_type), POINTER :: qs_env - LOGICAL, INTENT(in) :: calculate_forces, just_energy - TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, & - POINTER :: ext_ks_matrix - - CHARACTER(len=*), PARAMETER :: routineN = 'build_xtb_ks_matrix' - - INTEGER :: atom_a, handle, iatom, ikind, img, & - iounit, is, ispin, na, natom, natorb, & - nimg, nkind, ns, nsgf, nspins - INTEGER, DIMENSION(25) :: lao - INTEGER, DIMENSION(5) :: occ - LOGICAL :: do_efield, pass_check - REAL(KIND=dp) :: achrg, chmax, pc_ener, qmmm_el - REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: mcharge - REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: aocg, charges - TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_s + LOGICAL, INTENT(IN) :: calculate_forces + + INTEGER :: after, i, img, iw, nimg + LOGICAL :: norml1, norml2, omit_headers, use_arnoldi + REAL(KIND=dp), DIMENSION(2) :: condnum + TYPE(cp_blacs_env_type), POINTER :: blacs_env TYPE(cp_logger_type), POINTER :: logger - TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p1, mo_derivs, p_matrix - TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, matrix_h, matrix_p, matrix_s - TYPE(dbcsr_type), POINTER :: mo_coeff, s_matrix - TYPE(dft_control_type), POINTER :: dft_control TYPE(mp_para_env_type), POINTER :: para_env - TYPE(particle_type), DIMENSION(:), POINTER :: particle_set - TYPE(qs_energy_type), POINTER :: energy - TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set - TYPE(qs_ks_env_type), POINTER :: ks_env - TYPE(qs_rho_type), POINTER :: rho - TYPE(qs_scf_env_type), POINTER :: scf_env - TYPE(section_vals_type), POINTER :: scf_section - TYPE(xtb_atom_type), POINTER :: xtb_kind - - CALL timeset(routineN, handle) - - NULLIFY (dft_control, logger, scf_section, matrix_p, particle_set, ks_env, & - ks_matrix, rho, energy) - CPASSERT(ASSOCIATED(qs_env)) logger => cp_get_default_logger() - iounit = cp_logger_get_default_io_unit(logger) - - CALL get_qs_env(qs_env, & - dft_control=dft_control, & - atomic_kind_set=atomic_kind_set, & - qs_kind_set=qs_kind_set, & - matrix_h_kp=matrix_h, & - para_env=para_env, & - ks_env=ks_env, & - matrix_ks_kp=ks_matrix, & - rho=rho, & - energy=energy) - - IF (PRESENT(ext_ks_matrix)) THEN - ! remap pointer to allow for non-kpoint external ks matrix - ! ext_ks_matrix is used in linear response code - ns = SIZE(ext_ks_matrix) - ks_matrix(1:ns, 1:1) => ext_ks_matrix(1:ns) - END IF - - energy%hartree = 0.0_dp - energy%qmmm_el = 0.0_dp - energy%efield = 0.0_dp - scf_section => section_vals_get_subs_vals(qs_env%input, "DFT%SCF") - nspins = dft_control%nspins - nimg = dft_control%nimages - CPASSERT(ASSOCIATED(matrix_h)) - CPASSERT(ASSOCIATED(rho)) - CPASSERT(SIZE(ks_matrix) > 0) - - DO ispin = 1, nspins + CALL get_qs_env(qs_env, para_env=para_env) + nimg = SIZE(matrix_h, 2) + CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers) + IF (BTEST(cp_print_key_should_output(logger%iter_info, & + qs_env%input, "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN"), cp_p_file)) THEN + iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN", & + extension=".Log") + CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after) + after = MIN(MAX(after, 1), 16) DO img = 1, nimg - ! copy the core matrix into the fock matrix - CALL dbcsr_copy(ks_matrix(ispin, img)%matrix, matrix_h(1, img)%matrix) - END DO - END DO - - IF (dft_control%apply_period_efield .OR. dft_control%apply_efield .OR. & - dft_control%apply_efield_field) THEN - do_efield = .TRUE. - ELSE - do_efield = .FALSE. - END IF - - IF (dft_control%qs_control%xtb_control%coulomb_interaction .OR. do_efield) THEN - ! Mulliken charges - CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, matrix_s_kp=matrix_s) - CALL qs_rho_get(rho, rho_ao_kp=matrix_p) - natom = SIZE(particle_set) - ALLOCATE (mcharge(natom), charges(natom, 5)) - charges = 0.0_dp - nkind = SIZE(atomic_kind_set) - CALL get_qs_kind_set(qs_kind_set, maxsgf=nsgf) - ALLOCATE (aocg(nsgf, natom)) - aocg = 0.0_dp - IF (nimg > 1) THEN - CALL ao_charges(matrix_p, matrix_s, aocg, para_env) - ELSE - p_matrix => matrix_p(:, 1) - s_matrix => matrix_s(1, 1)%matrix - CALL ao_charges(p_matrix, s_matrix, aocg, para_env) - END IF - DO ikind = 1, nkind - CALL get_atomic_kind(atomic_kind_set(ikind), natom=na) - CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind) - CALL get_xtb_atom_param(xtb_kind, natorb=natorb, lao=lao, occupation=occ) - DO iatom = 1, na - atom_a = atomic_kind_set(ikind)%atom_list(iatom) - charges(atom_a, :) = REAL(occ(:), KIND=dp) - DO is = 1, natorb - ns = lao(is) + 1 - charges(atom_a, ns) = charges(atom_a, ns) - aocg(is, atom_a) - END DO - END DO - END DO - DEALLOCATE (aocg) - ! charge mixing - IF (dft_control%qs_control%do_ls_scf) THEN - ! - ELSE - CALL get_qs_env(qs_env=qs_env, scf_env=scf_env) - CALL charge_mixing(scf_env%mixing_method, scf_env%mixing_store, & - charges, para_env, scf_env%iter_count) - END IF - - DO iatom = 1, natom - mcharge(iatom) = SUM(charges(iatom, :)) + CALL cp_dbcsr_write_sparse_matrix(matrix_h(1, img)%matrix, 4, after, qs_env, para_env, & + output_unit=iw, omit_headers=omit_headers) END DO + CALL cp_print_key_finished_output(iw, logger, qs_env%input, "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN") END IF - IF (dft_control%qs_control%xtb_control%coulomb_interaction) THEN - CALL build_xtb_coulomb(qs_env, ks_matrix, rho, charges, mcharge, energy, & - calculate_forces, just_energy) - END IF - - IF (do_efield) THEN - CALL efield_tb_matrix(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy) - END IF - - IF (dft_control%qs_control%xtb_control%coulomb_interaction) THEN - IF (dft_control%qs_control%xtb_control%check_atomic_charges) THEN - pass_check = .TRUE. - DO ikind = 1, nkind - CALL get_atomic_kind(atomic_kind_set(ikind), natom=na) - CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind) - CALL get_xtb_atom_param(xtb_kind, chmax=chmax) - DO iatom = 1, na - atom_a = atomic_kind_set(ikind)%atom_list(iatom) - achrg = mcharge(atom_a) - IF (ABS(achrg) > chmax) THEN - IF (iounit > 0) THEN - WRITE (iounit, "(A,A,I3,I6,A,F4.2,A,F6.2)") " Charge outside chemical range:", & - " Kind Atom=", ikind, atom_a, " Limit=", chmax, " Charge=", achrg - END IF - pass_check = .FALSE. - END IF + IF (BTEST(cp_print_key_should_output(logger%iter_info, & + qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP"), cp_p_file)) THEN + iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP", & + extension=".Log") + CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after) + after = MIN(MAX(after, 1), 16) + DO img = 1, nimg + CALL cp_dbcsr_write_sparse_matrix(matrix_s(1, img)%matrix, 4, after, qs_env, para_env, & + output_unit=iw, omit_headers=omit_headers) + IF (BTEST(cp_print_key_should_output(logger%iter_info, & + qs_env%input, "DFT%PRINT%AO_MATRICES/DERIVATIVES"), cp_p_file)) THEN + DO i = 2, SIZE(matrix_s, 1) + CALL cp_dbcsr_write_sparse_matrix(matrix_s(i, img)%matrix, 4, after, qs_env, para_env, & + output_unit=iw, omit_headers=omit_headers) END DO - END DO - IF (.NOT. pass_check) THEN - CALL cp_warn(__LOCATION__, "Atomic charges outside chemical range were detected."// & - " Switch-off CHECK_ATOMIC_CHARGES keyword in the &xTB section"// & - " if you want to force to continue the calculation.") - CPABORT("xTB Charges") END IF - END IF - END IF - - IF (dft_control%qs_control%xtb_control%coulomb_interaction .OR. do_efield) THEN - DEALLOCATE (mcharge, charges) - END IF - - IF (qs_env%qmmm) THEN - CPASSERT(SIZE(ks_matrix, 2) == 1) - DO ispin = 1, nspins - ! If QM/MM sumup the 1el Hamiltonian - CALL dbcsr_add(ks_matrix(ispin, 1)%matrix, qs_env%ks_qmmm_env%matrix_h(1)%matrix, & - 1.0_dp, 1.0_dp) - CALL qs_rho_get(rho, rho_ao=matrix_p1) - ! Compute QM/MM Energy - CALL dbcsr_dot(qs_env%ks_qmmm_env%matrix_h(1)%matrix, & - matrix_p1(ispin)%matrix, qmmm_el) - energy%qmmm_el = energy%qmmm_el + qmmm_el END DO - pc_ener = qs_env%ks_qmmm_env%pc_ener - energy%qmmm_el = energy%qmmm_el + pc_ener - END IF - - energy%total = energy%core + energy%hartree + energy%efield + energy%qmmm_el + & - energy%repulsive + energy%dispersion + energy%dftb3 - - iounit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DETAILED_ENERGY", & - extension=".scfLog") - IF (iounit > 0) THEN - WRITE (UNIT=iounit, FMT="(/,(T9,A,T60,F20.10))") & - "Repulsive pair potential energy: ", energy%repulsive, & - "Zeroth order Hamiltonian energy: ", energy%core, & - "Charge fluctuation energy: ", energy%hartree, & - "London dispersion energy: ", energy%dispersion - IF (dft_control%qs_control%xtb_control%xb_interaction) & - WRITE (UNIT=iounit, FMT="(T9,A,T60,F20.10)") & - "Correction for halogen bonding: ", energy%xtb_xb_inter - IF (dft_control%qs_control%xtb_control%do_nonbonded) & - WRITE (UNIT=iounit, FMT="(T9,A,T60,F20.10)") & - "Correction for nonbonded interactions: ", energy%xtb_nonbonded - IF (ABS(energy%efield) > 1.e-12_dp) THEN - WRITE (UNIT=iounit, FMT="(T9,A,T60,F20.10)") & - "Electric field interaction energy: ", energy%efield - END IF - WRITE (UNIT=iounit, FMT="(T9,A,T60,F20.10)") & - "DFTB3 3rd Order Energy Correction ", energy%dftb3 - IF (qs_env%qmmm) THEN - WRITE (UNIT=iounit, FMT="(T9,A,T60,F20.10)") & - "QM/MM Electrostatic energy: ", energy%qmmm_el - END IF - END IF - CALL cp_print_key_finished_output(iounit, logger, scf_section, & - "PRINT%DETAILED_ENERGY") - ! here we compute dE/dC if needed. Assumes dE/dC is H_{ks}C - IF (qs_env%requires_mo_derivs .AND. .NOT. just_energy) THEN - CPASSERT(SIZE(ks_matrix, 2) == 1) - BLOCK - TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array - CALL get_qs_env(qs_env, mo_derivs=mo_derivs, mos=mo_array) - DO ispin = 1, SIZE(mo_derivs) - CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff_b=mo_coeff) - IF (.NOT. mo_array(ispin)%use_mo_coeff_b) THEN - CPABORT("") - END IF - CALL dbcsr_multiply('n', 'n', 1.0_dp, ks_matrix(ispin, 1)%matrix, mo_coeff, & - 0.0_dp, mo_derivs(ispin)%matrix) - END DO - END BLOCK + CALL cp_print_key_finished_output(iw, logger, qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP") END IF - CALL timestop(handle) - - END SUBROUTINE build_xtb_ks_matrix - -! ************************************************************************************************** -!> \brief Distributes the neighbor atom information to all processors -!> -!> \param neighbor_atoms ... -!> \param para_env ... -!> \par History -!> 1.2019 JGH -!> \version 1.1 -! ************************************************************************************************** - SUBROUTINE xb_neighbors(neighbor_atoms, para_env) - TYPE(neighbor_atoms_type), DIMENSION(:), & - INTENT(INOUT) :: neighbor_atoms - TYPE(mp_para_env_type), POINTER :: para_env - - INTEGER :: iatom, ikind, natom, nkind - INTEGER, ALLOCATABLE, DIMENSION(:) :: matom - REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: dmloc - REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: coord - - nkind = SIZE(neighbor_atoms) - DO ikind = 1, nkind - IF (ASSOCIATED(neighbor_atoms(ikind)%rab)) THEN - natom = SIZE(neighbor_atoms(ikind)%rab) - ALLOCATE (dmloc(2*natom), matom(natom), coord(3, natom)) - dmloc = 0.0_dp - DO iatom = 1, natom - dmloc(2*iatom - 1) = neighbor_atoms(ikind)%rab(iatom) - dmloc(2*iatom) = REAL(para_env%mepos, KIND=dp) - END DO - CALL para_env%minloc(dmloc) - coord = 0.0_dp - matom = 0 - DO iatom = 1, natom - neighbor_atoms(ikind)%rab(iatom) = dmloc(2*iatom - 1) - IF (NINT(dmloc(2*iatom)) == para_env%mepos) THEN - coord(1:3, iatom) = neighbor_atoms(ikind)%coord(1:3, iatom) - matom(iatom) = neighbor_atoms(ikind)%katom(iatom) - END IF - END DO - CALL para_env%sum(coord) - neighbor_atoms(ikind)%coord(1:3, :) = coord(1:3, :) - CALL para_env%sum(matom) - neighbor_atoms(ikind)%katom(:) = matom(:) - DEALLOCATE (dmloc, matom, coord) - END IF - END DO - - END SUBROUTINE xb_neighbors -! ************************************************************************************************** -!> \brief Computes a correction for nonbonded interactions based on a generic potential -!> -!> \param enonbonded energy contribution -!> \param force ... -!> \param qs_env ... -!> \param xtb_control ... -!> \param sab_xtb_nonbond ... -!> \param atomic_kind_set ... -!> \param calculate_forces ... -!> \param use_virial ... -!> \param virial ... -!> \param atprop ... -!> \param atom_of_kind .. -!> \par History -!> 12.2018 JGH -!> \version 1.1 -! ************************************************************************************************** - SUBROUTINE nonbonded_correction(enonbonded, force, qs_env, xtb_control, sab_xtb_nonbond, & - atomic_kind_set, calculate_forces, use_virial, virial, atprop, atom_of_kind) - REAL(dp), INTENT(INOUT) :: enonbonded - TYPE(qs_force_type), DIMENSION(:), INTENT(INOUT), & - POINTER :: force - TYPE(qs_environment_type), POINTER :: qs_env - TYPE(xtb_control_type), POINTER :: xtb_control - TYPE(neighbor_list_set_p_type), DIMENSION(:), & - INTENT(IN), POINTER :: sab_xtb_nonbond - TYPE(atomic_kind_type), DIMENSION(:), INTENT(IN), & - POINTER :: atomic_kind_set - LOGICAL, INTENT(IN) :: calculate_forces, use_virial - TYPE(virial_type), INTENT(IN), POINTER :: virial - TYPE(atprop_type), INTENT(IN), POINTER :: atprop - INTEGER, DIMENSION(:), INTENT(IN) :: atom_of_kind - - CHARACTER(len=*), PARAMETER :: routineN = 'nonbonded_correction' - - CHARACTER(LEN=default_string_length) :: def_error, this_error - INTEGER :: atom_i, atom_j, handle, iatom, ikind, & - jatom, jkind, kk, ntype - INTEGER, DIMENSION(3) :: cell - LOGICAL :: do_ewald - REAL(KIND=dp) :: dedf, dr, dx, energy_cutoff, err, fval, & - lerr, rcut - REAL(KIND=dp), DIMENSION(3) :: fij, rij - TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(neighbor_list_iterator_p_type), & - DIMENSION(:), POINTER :: nl_iterator - TYPE(pair_potential_p_type), POINTER :: nonbonded - TYPE(pair_potential_pp_type), POINTER :: potparm - TYPE(pair_potential_single_type), POINTER :: pot - TYPE(section_vals_type), POINTER :: nonbonded_section - - CALL timeset(routineN, handle) - - NULLIFY (nonbonded) - NULLIFY (potparm) - NULLIFY (ewald_env) - nonbonded => xtb_control%nonbonded - do_ewald = xtb_control%do_ewald - CALL get_qs_env(qs_env=qs_env, ewald_env=ewald_env) - - ntype = SIZE(atomic_kind_set) - CALL pair_potential_pp_create(potparm, ntype) - !Assign input and potential info to potparm_nonbond - CALL force_field_pack_nonbond_pot_correction(atomic_kind_set, nonbonded, potparm, ewald_env, do_ewald) - !Initialize genetic potential - CALL init_genpot(potparm, ntype) - - NULLIFY (pot) - enonbonded = 0._dp - energy_cutoff = 0._dp - - CALL neighbor_list_iterator_create(nl_iterator, sab_xtb_nonbond) - DO WHILE (neighbor_list_iterate(nl_iterator) == 0) - CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, & - iatom=iatom, jatom=jatom, r=rij, cell=cell) - pot => potparm%pot(ikind, jkind)%pot - dr = SQRT(rij(1)**2 + rij(2)**2 + rij(3)**2) - rcut = SQRT(pot%rcutsq) - IF (dr <= rcut .AND. dr > 1.E-3_dp) THEN - fval = 1.0_dp - IF (ikind == jkind) fval = 0.5_dp - ! splines not implemented - enonbonded = enonbonded + fval*ener_pot(pot, dr, energy_cutoff) - IF (atprop%energy) THEN - atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*fval*ener_pot(pot, dr, energy_cutoff) - atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*fval*ener_pot(pot, dr, energy_cutoff) - END IF - END IF - - IF (calculate_forces) THEN - - kk = SIZE(pot%type) - IF (kk /= 1) THEN - CALL cp_warn(__LOCATION__, "Generic potential with type > 1 not implemented.") - CPABORT("pot type") - END IF - ! rmin and rmax and rcut - IF ((pot%set(kk)%rmin /= not_initialized) .AND. (dr < pot%set(kk)%rmin)) CYCLE - ! An upper boundary for the potential definition was defined - IF ((pot%set(kk)%rmax /= not_initialized) .AND. (dr >= pot%set(kk)%rmax)) CYCLE - ! If within limits let's compute the potential... - IF (dr <= rcut .AND. dr > 1.E-3_dp) THEN - - NULLIFY (nonbonded_section) - nonbonded_section => section_vals_get_subs_vals(qs_env%input, "DFT%QS%xTB%NONBONDED") - CALL section_vals_val_get(nonbonded_section, "DX", r_val=dx) - CALL section_vals_val_get(nonbonded_section, "ERROR_LIMIT", r_val=lerr) - - dedf = fval*evalfd(pot%set(kk)%gp%myid, 1, pot%set(kk)%gp%values, dx, err) - IF (ABS(err) > lerr) THEN - WRITE (this_error, "(A,G12.6,A)") "(", err, ")" - WRITE (def_error, "(A,G12.6,A)") "(", lerr, ")" - CALL compress(this_error, .TRUE.) - CALL compress(def_error, .TRUE.) - CALL cp_warn(__LOCATION__, & - 'ASSERTION (cond) failed at line '//cp_to_string(__LINE__)// & - ' Error '//TRIM(this_error)//' in computing numerical derivatives larger then'// & - TRIM(def_error)//' .') - END IF - - atom_i = atom_of_kind(iatom) - atom_j = atom_of_kind(jatom) - - fij(1:3) = dedf*rij(1:3)/pot%set(kk)%gp%values(1) - - force(ikind)%repulsive(:, atom_i) = force(ikind)%repulsive(:, atom_i) - fij(:) - force(jkind)%repulsive(:, atom_j) = force(jkind)%repulsive(:, atom_j) + fij(:) - - IF (use_virial) THEN - CALL virial_pair_force(virial%pv_virial, -1._dp, fij, rij) - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, iatom), -0.5_dp, fij, rij) - CALL virial_pair_force(atprop%atstress(:, :, jatom), -0.5_dp, fij, rij) - END IF - END IF - - END IF + ! *** Overlap condition number + IF (.NOT. calculate_forces) THEN + IF (cp_print_key_should_output(logger%iter_info, qs_env%input, & + "DFT%PRINT%OVERLAP_CONDITION") .NE. 0) THEN + iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%OVERLAP_CONDITION", & + extension=".Log") + CALL section_vals_val_get(qs_env%input, "DFT%PRINT%OVERLAP_CONDITION%1-NORM", l_val=norml1) + CALL section_vals_val_get(qs_env%input, "DFT%PRINT%OVERLAP_CONDITION%DIAGONALIZATION", l_val=norml2) + CALL section_vals_val_get(qs_env%input, "DFT%PRINT%OVERLAP_CONDITION%ARNOLDI", l_val=use_arnoldi) + CALL get_qs_env(qs_env=qs_env, blacs_env=blacs_env) + CALL overlap_condnum(matrix_s, condnum, iw, norml1, norml2, use_arnoldi, blacs_env) END IF - NULLIFY (pot) - END DO - CALL neighbor_list_iterator_release(nl_iterator) - CALL finalizef() - - IF (ASSOCIATED(potparm)) THEN - CALL pair_potential_pp_release(potparm) END IF - CALL timestop(handle) - - END SUBROUTINE nonbonded_correction -! ************************************************************************************************** -!> \brief ... -!> \param atomic_kind_set ... -!> \param nonbonded ... -!> \param potparm ... -!> \param ewald_env ... -!> \param do_ewald ... -! ************************************************************************************************** - SUBROUTINE force_field_pack_nonbond_pot_correction(atomic_kind_set, nonbonded, potparm, ewald_env, do_ewald) - - ! routine based on force_field_pack_nonbond - TYPE(atomic_kind_type), DIMENSION(:), INTENT(IN), & - POINTER :: atomic_kind_set - TYPE(pair_potential_p_type), INTENT(IN), POINTER :: nonbonded - TYPE(pair_potential_pp_type), INTENT(INOUT), & - POINTER :: potparm - TYPE(ewald_environment_type), INTENT(IN), POINTER :: ewald_env - LOGICAL, INTENT(IN) :: do_ewald - - CHARACTER(LEN=default_string_length) :: name_atm_a, name_atm_a_local, & - name_atm_b, name_atm_b_local - INTEGER :: ikind, ingp, iw, jkind - LOGICAL :: found - REAL(KIND=dp) :: ewald_rcut - TYPE(atomic_kind_type), POINTER :: atomic_kind - TYPE(cp_logger_type), POINTER :: logger - TYPE(pair_potential_single_type), POINTER :: pot - - NULLIFY (pot, logger) - - logger => cp_get_default_logger() - iw = cp_logger_get_default_io_unit(logger) - - DO ikind = 1, SIZE(atomic_kind_set) - atomic_kind => atomic_kind_set(ikind) - CALL get_atomic_kind(atomic_kind=atomic_kind, name=name_atm_a_local) - DO jkind = ikind, SIZE(atomic_kind_set) - atomic_kind => atomic_kind_set(jkind) - CALL get_atomic_kind(atomic_kind=atomic_kind, name=name_atm_b_local) - found = .FALSE. - name_atm_a = name_atm_a_local - name_atm_b = name_atm_b_local - CALL uppercase(name_atm_a) - CALL uppercase(name_atm_b) - pot => potparm%pot(ikind, jkind)%pot - IF (ASSOCIATED(nonbonded)) THEN - DO ingp = 1, SIZE(nonbonded%pot) - IF ((TRIM(nonbonded%pot(ingp)%pot%at1) == "*") .OR. & - (TRIM(nonbonded%pot(ingp)%pot%at2) == "*")) CYCLE - - !IF (iw > 0) WRITE (iw, *) "TESTING ", TRIM(name_atm_a), TRIM(name_atm_b), & - ! " with ", TRIM(nonbonded%pot(ingp)%pot%at1), & - ! TRIM(nonbonded%pot(ingp)%pot%at2) - IF ((((name_atm_a) == (nonbonded%pot(ingp)%pot%at1)) .AND. & - ((name_atm_b) == (nonbonded%pot(ingp)%pot%at2))) .OR. & - (((name_atm_b) == (nonbonded%pot(ingp)%pot%at1)) .AND. & - ((name_atm_a) == (nonbonded%pot(ingp)%pot%at2)))) THEN - CALL pair_potential_single_copy(nonbonded%pot(ingp)%pot, pot) - ! multiple potential not implemented, simply overwriting - IF (found) & - CALL cp_warn(__LOCATION__, & - "Multiple NONBONDED declaration: "//TRIM(name_atm_a)// & - " and "//TRIM(name_atm_b)//" OVERWRITING! ") - !IF (iw > 0) WRITE (iw, *) " FOUND ", TRIM(name_atm_a), " ", TRIM(name_atm_b) - found = .TRUE. - END IF - END DO - END IF - IF (.NOT. found) THEN - CALL pair_potential_single_clean(pot) - !IF (iw > 0) WRITE (iw, *) " NOTFOUND ", TRIM(name_atm_a), " ", TRIM(name_atm_b) - END IF - END DO !jkind - END DO !ikind - - ! Cutoff is defined always as the maximum between the FF and Ewald - IF (do_ewald) THEN - CALL ewald_env_get(ewald_env, rcut=ewald_rcut) - pot%rcutsq = MAX(pot%rcutsq, ewald_rcut*ewald_rcut) - !IF (iw > 0) WRITE (iw, *) " RCUT ", SQRT(pot%rcutsq), ewald_rcut - END IF - - END SUBROUTINE force_field_pack_nonbond_pot_correction -! ************************************************************************************************** -!> \brief Computes the interaction term between Br/I/At and donor atoms -!> -!> \param exb ... -!> \param neighbor_atoms ... -!> \param atom_of_kind ... -!> \param kind_of ... -!> \param sab_xb ... -!> \param kx ... -!> \param kx2 ... -!> \param rcab ... -!> \param calculate_forces ... -!> \param use_virial ... -!> \param force ... -!> \param virial ... -!> \param atprop ... -!> \par History -!> 12.2018 JGH -!> \version 1.1 -! ************************************************************************************************** - SUBROUTINE xb_interaction(exb, neighbor_atoms, atom_of_kind, kind_of, sab_xb, kx, kx2, rcab, & - calculate_forces, use_virial, force, virial, atprop) - REAL(dp), INTENT(INOUT) :: exb - TYPE(neighbor_atoms_type), DIMENSION(:), & - INTENT(IN) :: neighbor_atoms - INTEGER, DIMENSION(:), INTENT(IN) :: atom_of_kind, kind_of - TYPE(neighbor_list_set_p_type), DIMENSION(:), & - POINTER :: sab_xb - REAL(dp), DIMENSION(:), INTENT(IN) :: kx - REAL(dp), INTENT(IN) :: kx2 - REAL(dp), DIMENSION(:, :), INTENT(IN) :: rcab - LOGICAL, INTENT(IN) :: calculate_forces, use_virial - TYPE(qs_force_type), DIMENSION(:), POINTER :: force - TYPE(virial_type), POINTER :: virial - TYPE(atprop_type), POINTER :: atprop - - INTEGER :: atom_a, atom_b, atom_c, iatom, ikind, & - jatom, jkind, katom, kkind - INTEGER, DIMENSION(3) :: cell - REAL(KIND=dp) :: alp, aterm, cosa, daterm, ddab, ddax, & - ddbx, ddr, ddr12, ddr6, deval, dr, & - drab, drax, drbx, eval, xy - REAL(KIND=dp), DIMENSION(3) :: fia, fij, fja, ria, rij, rja - TYPE(neighbor_list_iterator_p_type), & - DIMENSION(:), POINTER :: nl_iterator - - ! exonent in angular term - alp = 6.0_dp - ! loop over all atom pairs - CALL neighbor_list_iterator_create(nl_iterator, sab_xb) - DO WHILE (neighbor_list_iterate(nl_iterator) == 0) - CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, & - iatom=iatom, jatom=jatom, r=rij, cell=cell) - ! ikind, iatom : Halogen - ! jkind, jatom : Donor - atom_a = atom_of_kind(iatom) - katom = neighbor_atoms(ikind)%katom(atom_a) - IF (katom == 0) CYCLE - dr = SQRT(rij(1)**2 + rij(2)**2 + rij(3)**2) - ddr = rcab(ikind, jkind)/dr - ddr6 = ddr**6 - ddr12 = ddr6*ddr6 - eval = kx(ikind)*(ddr12 - kx2*ddr6)/(1.0_dp + ddr12) - ! angle - ria(1:3) = neighbor_atoms(ikind)%coord(1:3, atom_a) - rja(1:3) = rij(1:3) - ria(1:3) - drax = ria(1)**2 + ria(2)**2 + ria(3)**2 - drbx = dr*dr - drab = rja(1)**2 + rja(2)**2 + rja(3)**2 - xy = SQRT(drbx*drax) - ! cos angle B-X-A - cosa = (drbx + drax - drab)/xy - aterm = (0.5_dp - 0.25_dp*cosa)**alp - ! - exb = exb + aterm*eval - IF (atprop%energy) THEN - atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*aterm*eval - atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*aterm*eval - END IF - ! - IF (calculate_forces) THEN - kkind = kind_of(katom) - atom_b = atom_of_kind(jatom) - atom_c = atom_of_kind(katom) - ! - deval = 6.0_dp*kx(ikind)*ddr6*(kx2*ddr12 + 2.0_dp*ddr6 - kx2)/(1.0_dp + ddr12)**2 - deval = -rcab(ikind, jkind)*deval/(dr*dr)/ddr - fij(1:3) = aterm*deval*rij(1:3)/dr - force(ikind)%repulsive(:, atom_a) = force(ikind)%repulsive(:, atom_a) - fij(:) - force(jkind)%repulsive(:, atom_b) = force(jkind)%repulsive(:, atom_b) + fij(:) - IF (use_virial) THEN - CALL virial_pair_force(virial%pv_virial, -1._dp, fij, rij) - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, iatom), -0.5_dp, fij, rij) - CALL virial_pair_force(atprop%atstress(:, :, jatom), -0.5_dp, fij, rij) - END IF - END IF - ! - fij(1:3) = 0.0_dp - fia(1:3) = 0.0_dp - fja(1:3) = 0.0_dp - daterm = -0.25_dp*alp*(0.5_dp - 0.25_dp*cosa)**(alp - 1.0_dp) - ddbx = 0.5_dp*(drab - drax + drbx)/xy/drbx - ddax = 0.5_dp*(drab + drax - drbx)/xy/drax - ddab = -1._dp/xy - fij(1:3) = 2.0_dp*daterm*ddbx*rij(1:3)*eval - fia(1:3) = 2.0_dp*daterm*ddax*ria(1:3)*eval - fja(1:3) = 2.0_dp*daterm*ddab*rja(1:3)*eval - force(ikind)%repulsive(:, atom_a) = force(ikind)%repulsive(:, atom_a) - fij(:) - fia(:) - force(jkind)%repulsive(:, atom_b) = force(jkind)%repulsive(:, atom_b) + fij(:) + fja(:) - force(kkind)%repulsive(:, atom_c) = force(kkind)%repulsive(:, atom_c) + fia(:) - fja(:) - IF (use_virial) THEN - CALL virial_pair_force(virial%pv_virial, -1._dp, fij, rij) - CALL virial_pair_force(virial%pv_virial, -1._dp, fia, ria) - CALL virial_pair_force(virial%pv_virial, -1._dp, fja, rja) - IF (atprop%stress) THEN - CALL virial_pair_force(atprop%atstress(:, :, iatom), -0.5_dp, fij, rij) - CALL virial_pair_force(atprop%atstress(:, :, jatom), -0.5_dp, fij, rij) - CALL virial_pair_force(atprop%atstress(:, :, iatom), -0.5_dp, fia, ria) - CALL virial_pair_force(atprop%atstress(:, :, katom), -0.5_dp, fia, ria) - CALL virial_pair_force(atprop%atstress(:, :, jatom), -0.5_dp, fja, rja) - CALL virial_pair_force(atprop%atstress(:, :, katom), -0.5_dp, fja, rja) - END IF - END IF - END IF - END DO - CALL neighbor_list_iterator_release(nl_iterator) - - END SUBROUTINE xb_interaction - -! ************************************************************************************************** -!> \brief ... -!> \param z ... -!> \return ... -! ************************************************************************************************** - FUNCTION metal(z) RESULT(ismetal) - INTEGER :: z - LOGICAL :: ismetal - - SELECT CASE (z) - CASE DEFAULT - ismetal = .TRUE. - CASE (1:2, 6:10, 14:18, 32:36, 50:54, 82:86) - ismetal = .FALSE. - END SELECT - - END FUNCTION metal - -! ************************************************************************************************** -!> \brief ... -!> \param z ... -!> \return ... -! ************************************************************************************************** - FUNCTION early3d(z) RESULT(isearly3d) - INTEGER :: z - LOGICAL :: isearly3d - - isearly3d = .FALSE. - IF (z >= 21 .AND. z <= 24) isearly3d = .TRUE. - - END FUNCTION early3d + END SUBROUTINE ao_matrix_output END MODULE xtb_matrices diff --git a/src/xtb_parameters.F b/src/xtb_parameters.F index 0a444195e6..9f1a2ed2e2 100644 --- a/src/xtb_parameters.F +++ b/src/xtb_parameters.F @@ -18,19 +18,11 @@ MODULE xtb_parameters set_sto_basis_set,& sto_basis_set_type USE cp_control_types, ONLY: xtb_control_type - USE cp_linked_list_input, ONLY: cp_sll_val_next,& - cp_sll_val_type USE cp_parser_methods, ONLY: parser_get_next_line,& parser_get_object USE cp_parser_types, ONLY: cp_parser_type,& parser_create,& parser_release - USE input_section_types, ONLY: section_vals_get,& - section_vals_get_subs_vals,& - section_vals_list_get,& - section_vals_type - USE input_val_types, ONLY: val_get,& - val_type USE kinds, ONLY: default_string_length,& dp USE message_passing, ONLY: mp_para_env_type @@ -38,8 +30,7 @@ MODULE xtb_parameters ptable USE physcon, ONLY: bohr,& evolt - USE string_utilities, ONLY: remove_word,& - uppercase + USE string_utilities, ONLY: uppercase USE xtb_types, ONLY: xtb_atom_type #include "./base/base_uses.f90" @@ -167,79 +158,147 @@ MODULE xtb_parameters ! *** Public data types *** - PUBLIC :: xtb_parameters_init, xtb_parameters_read, xtb_parameters_set, init_xtb_basis, & - xtb_set_kab + PUBLIC :: xtb_parameters_init, xtb_parameters_set, init_xtb_basis, xtb_set_kab + PUBLIC :: metal, early3d, pp_gfn0 CONTAINS ! ************************************************************************************************** !> \brief ... !> \param param ... +!> \param gfn_type ... !> \param element_symbol ... !> \param parameter_file_path ... !> \param parameter_file_name ... !> \param para_env ... ! ************************************************************************************************** - SUBROUTINE xtb_parameters_init(param, element_symbol, parameter_file_path, parameter_file_name, & + SUBROUTINE xtb_parameters_init(param, gfn_type, element_symbol, & + parameter_file_path, parameter_file_name, & para_env) TYPE(xtb_atom_type), POINTER :: param + INTEGER, INTENT(IN) :: gfn_type CHARACTER(LEN=2), INTENT(IN) :: element_symbol CHARACTER(LEN=*), INTENT(IN) :: parameter_file_path, parameter_file_name TYPE(mp_para_env_type), POINTER :: para_env - CHARACTER(len=2) :: enam, esym - CHARACTER(len=default_string_length) :: aname, filename - INTEGER :: i, ia, l + SELECT CASE (gfn_type) + CASE (0) + CALL xtb0_parameters_init(param, element_symbol, parameter_file_path, & + parameter_file_name, para_env) + CASE (1) + CALL xtb1_parameters_init(param, element_symbol, parameter_file_path, & + parameter_file_name, para_env) + CASE (2) + CPABORT("gfn_type = 2 not yet supported") + CASE DEFAULT + CPABORT("Wrong gfn_type") + END SELECT + + END SUBROUTINE xtb_parameters_init + +! ************************************************************************************************** +!> \brief ... +!> \param param ... +!> \param element_symbol ... +!> \param parameter_file_path ... +!> \param parameter_file_name ... +!> \param para_env ... +! ************************************************************************************************** + SUBROUTINE xtb0_parameters_init(param, element_symbol, parameter_file_path, parameter_file_name, & + para_env) + + TYPE(xtb_atom_type), POINTER :: param + CHARACTER(LEN=2), INTENT(IN) :: element_symbol + CHARACTER(LEN=*), INTENT(IN) :: parameter_file_path, parameter_file_name + TYPE(mp_para_env_type), POINTER :: para_env + + CHARACTER(len=2) :: esym + CHARACTER(len=default_string_length) :: aname, atag, filename + INTEGER :: i, l, zin, znum LOGICAL :: at_end, found TYPE(cp_parser_type) :: parser filename = ADJUSTL(TRIM(parameter_file_path))//ADJUSTL(TRIM(parameter_file_name)) - CALL parser_create(parser, filename, para_env=para_env) + CALL parser_create(parser, filename, apply_preprocessing=.FALSE., para_env=para_env) found = .FALSE. + znum = 0 + CALL get_ptable_info(element_symbol, znum) DO at_end = .FALSE. CALL parser_get_next_line(parser, 1, at_end) IF (at_end) EXIT CALL parser_get_object(parser, aname) - enam = aname - esym = element_symbol - CALL uppercase(enam) - CALL uppercase(esym) - IF (enam == esym) THEN - found = .TRUE. - CALL parser_get_object(parser, param%eta) - CALL parser_get_object(parser, param%xgamma) - CALL parser_get_object(parser, param%alpha) - CALL parser_get_object(parser, param%zneff) - DO i = 1, 5 - CALL parser_get_object(parser, aname) - ia = ICHAR(aname(1:1)) - IF (ia >= 49 .AND. ia <= 57) THEN - CALL parser_get_object(parser, param%kpoly(i)) - CALL parser_get_object(parser, param%kappa(i)) - CALL parser_get_object(parser, param%hen(i)) - CALL parser_get_object(parser, param%zeta(i)) - param%nshell = i - param%nval(i) = ia - 48 - SELECT CASE (aname(2:2)) - CASE ("s", "S") - param%lval(i) = 0 - CASE ("p", "P") - param%lval(i) = 1 - CASE ("d", "D") - param%lval(i) = 2 - CASE ("f", "F") - param%lval(i) = 3 + CALL uppercase(aname) + IF (aname == "$Z") THEN + CALL parser_get_object(parser, zin) + IF (zin == znum) THEN + found = .TRUE. + DO + CALL parser_get_next_line(parser, 1, at_end) + IF (at_end) THEN + CPABORT("Incomplete xTB parameter file") + END IF + CALL parser_get_object(parser, aname) + CALL uppercase(aname) + SELECT CASE (aname) + CASE ("AO") + CALL parser_get_object(parser, atag) + CALL xtb_get_shells(atag, param%nshell, param%nval, param%lval) + CASE ("LEV") + DO i = 1, param%nshell + CALL parser_get_object(parser, param%hen(i)) + END DO + CASE ("EXP") + DO i = 1, param%nshell + CALL parser_get_object(parser, param%zeta(i)) + END DO + CASE ("EN") + CALL parser_get_object(parser, param%en) + CASE ("GAM") + CALL parser_get_object(parser, param%eta) + CASE ("KQAT2") + CALL parser_get_object(parser, param%kqat2) + CASE ("KCNS") + CALL parser_get_object(parser, param%kcn(1)) + param%kcn(1) = param%kcn(1)*0.1_dp !from orig xtb code + CASE ("KCNP") + CALL parser_get_object(parser, param%kcn(2)) + param%kcn(2) = param%kcn(2)*0.1_dp !from orig xtb code + CASE ("KCND") + CALL parser_get_object(parser, param%kcn(3)) + param%kcn(3) = param%kcn(3)*0.1_dp !from orig xtb code + CASE ("REPA") + CALL parser_get_object(parser, param%alpha) + CASE ("REPB") + CALL parser_get_object(parser, param%zneff) + CASE ("POLYS") + CALL parser_get_object(parser, param%kpoly(1)) + CASE ("POLYP") + CALL parser_get_object(parser, param%kpoly(2)) + CASE ("POLYD") + CALL parser_get_object(parser, param%kpoly(3)) + CASE ("KQS") + CALL parser_get_object(parser, param%kq(1)) + CASE ("KQP") + CALL parser_get_object(parser, param%kq(2)) + CASE ("KQD") + CALL parser_get_object(parser, param%kq(3)) + CASE ("XI") + CALL parser_get_object(parser, param%xi) + CASE ("KAPPA") + CALL parser_get_object(parser, param%kappa0) + CASE ("ALPG") + CALL parser_get_object(parser, param%alpg) + CASE ("$END") + EXIT CASE DEFAULT - CPABORT("xTB PARAMETER ERROR") + CPABORT("Unknown parameter in xTB file") END SELECT - CALL parser_get_next_line(parser, 1, at_end) - IF (at_end) EXIT - ELSE - EXIT - END IF - END DO + END DO + ELSE + CYCLE + END IF EXIT END IF END DO @@ -247,16 +306,15 @@ SUBROUTINE xtb_parameters_init(param, element_symbol, parameter_file_path, param param%typ = "STANDARD" param%symbol = element_symbol param%defined = .TRUE. - CALL get_ptable_info(element_symbol, number=ia) - param%z = ia - param%aname = ptable(ia)%name + param%z = znum + param%aname = ptable(znum)%name param%lmax = MAXVAL(param%lval(1:param%nshell)) param%natorb = 0 DO i = 1, param%nshell l = param%lval(i) param%natorb = param%natorb + (2*l + 1) END DO - param%zeff = zval(ia) + param%zeff = zval(znum) ELSE esym = element_symbol CALL uppercase(esym) @@ -278,137 +336,131 @@ SUBROUTINE xtb_parameters_init(param, element_symbol, parameter_file_path, param END IF CALL parser_release(parser) - END SUBROUTINE xtb_parameters_init + END SUBROUTINE xtb0_parameters_init ! ************************************************************************************************** -!> \brief Read atom parameters for xTB Hamiltonian from input file +!> \brief ... !> \param param ... !> \param element_symbol ... -!> \param xtb_section ... +!> \param parameter_file_path ... +!> \param parameter_file_name ... +!> \param para_env ... ! ************************************************************************************************** - SUBROUTINE xtb_parameters_read(param, element_symbol, xtb_section) + SUBROUTINE xtb1_parameters_init(param, element_symbol, parameter_file_path, parameter_file_name, & + para_env) TYPE(xtb_atom_type), POINTER :: param CHARACTER(LEN=2), INTENT(IN) :: element_symbol - TYPE(section_vals_type), POINTER :: xtb_section - - CHARACTER(LEN=2) :: label - CHARACTER(len=20*default_string_length) :: line_att - INTEGER :: i, ia, k, l, nshell - LOGICAL :: explicit, found, is_ok - TYPE(cp_sll_val_type), POINTER :: list - TYPE(section_vals_type), POINTER :: ap_section - TYPE(val_type), POINTER :: val - - ! - ! This could probably be done nicer - ! - NULLIFY (list, val) - ap_section => section_vals_get_subs_vals(xtb_section, "ATOM_PARAMETER") - CALL section_vals_get(ap_section, explicit=explicit) - IF (explicit) THEN - CALL section_vals_list_get(ap_section, "_DEFAULT_KEYWORD_", list=list) - found = .FALSE. - nshell = 0 - DO - is_ok = cp_sll_val_next(list, val) - IF (.NOT. is_ok) EXIT - CALL val_get(val, c_val=line_att) - IF (found) THEN - READ (line_att, *) label - CALL remove_word(line_att) - ia = ICHAR(label(1:1)) - IF (ia >= 49 .AND. ia <= 57) THEN - nshell = nshell + 1 - k = nshell - param%nval(k) = ia - 48 - SELECT CASE (label(2:2)) - CASE ("s", "S") - param%lval(k) = 0 - CASE ("p", "P") - param%lval(k) = 1 - CASE ("d", "D") - param%lval(k) = 2 - CASE ("f", "F") - param%lval(k) = 3 + CHARACTER(LEN=*), INTENT(IN) :: parameter_file_path, parameter_file_name + TYPE(mp_para_env_type), POINTER :: para_env + + CHARACTER(len=2) :: esym + CHARACTER(len=default_string_length) :: aname, atag, filename + INTEGER :: i, l, zin, znum + LOGICAL :: at_end, found + TYPE(cp_parser_type) :: parser + + filename = ADJUSTL(TRIM(parameter_file_path))//ADJUSTL(TRIM(parameter_file_name)) + CALL parser_create(parser, filename, apply_preprocessing=.FALSE., para_env=para_env) + found = .FALSE. + znum = 0 + CALL get_ptable_info(element_symbol, znum) + DO + at_end = .FALSE. + CALL parser_get_next_line(parser, 1, at_end) + IF (at_end) EXIT + CALL parser_get_object(parser, aname) + CALL uppercase(aname) + IF (aname == "$Z") THEN + CALL parser_get_object(parser, zin) + IF (zin == znum) THEN + found = .TRUE. + DO + CALL parser_get_next_line(parser, 1, at_end) + IF (at_end) THEN + CPABORT("Incomplete xTB parameter file") + END IF + CALL parser_get_object(parser, aname) + CALL uppercase(aname) + SELECT CASE (aname) + CASE ("AO") + CALL parser_get_object(parser, atag) + CALL xtb_get_shells(atag, param%nshell, param%nval, param%lval) + CASE ("LEV") + DO i = 1, param%nshell + CALL parser_get_object(parser, param%hen(i)) + END DO + CASE ("EXP") + DO i = 1, param%nshell + CALL parser_get_object(parser, param%zeta(i)) + END DO + CASE ("GAM") + CALL parser_get_object(parser, param%eta) + CASE ("GAM3") + CALL parser_get_object(parser, param%xgamma) + CASE ("CXB") + CALL parser_get_object(parser, param%kx) + CASE ("REPA") + CALL parser_get_object(parser, param%alpha) + CASE ("REPB") + CALL parser_get_object(parser, param%zneff) + CASE ("POLYS") + CALL parser_get_object(parser, param%kpoly(1)) + CASE ("POLYP") + CALL parser_get_object(parser, param%kpoly(2)) + CASE ("POLYD") + CALL parser_get_object(parser, param%kpoly(3)) + CASE ("LPARP") + CALL parser_get_object(parser, param%kappa(2)) + CASE ("LPARD") + CALL parser_get_object(parser, param%kappa(3)) + CASE ("$END") + EXIT CASE DEFAULT - CPABORT("xTB PARAMETER ERROR") + CPABORT("Unknown parameter in xTB file") END SELECT - ! - READ (line_att, *) param%kpoly(k) - CALL remove_word(line_att) - READ (line_att, *) param%kappa(k) - CALL remove_word(line_att) - READ (line_att, *) param%hen(k) - CALL remove_word(line_att) - READ (line_att, *) param%zeta(k) - CALL remove_word(line_att) - ELSE - EXIT - END IF + END DO ELSE - READ (line_att, *) label - CALL remove_word(line_att) - IF (label == element_symbol) THEN - found = .TRUE. - nshell = nshell + 1 - k = nshell - READ (line_att, *) param%eta - CALL remove_word(line_att) - READ (line_att, *) param%xgamma - CALL remove_word(line_att) - READ (line_att, *) param%alpha - CALL remove_word(line_att) - READ (line_att, *) param%zneff - CALL remove_word(line_att) - READ (line_att, *) label - CALL remove_word(line_att) - ia = ICHAR(label(1:1)) - CPASSERT((ia >= 49 .AND. ia <= 57)) - param%nval(k) = ia - 48 - SELECT CASE (label(2:2)) - CASE ("s", "S") - param%lval(k) = 0 - CASE ("p", "P") - param%lval(k) = 1 - CASE ("d", "D") - param%lval(k) = 2 - CASE ("f", "F") - param%lval(k) = 3 - CASE DEFAULT - CPABORT("xTB PARAMETER ERROR") - END SELECT - ! - READ (line_att, *) param%kpoly(k) - CALL remove_word(line_att) - READ (line_att, *) param%kappa(k) - CALL remove_word(line_att) - READ (line_att, *) param%hen(k) - CALL remove_word(line_att) - READ (line_att, *) param%zeta(k) - CALL remove_word(line_att) - END IF + CYCLE END IF + EXIT + END IF + END DO + IF (found) THEN + param%typ = "STANDARD" + param%symbol = element_symbol + param%defined = .TRUE. + param%z = znum + param%aname = ptable(znum)%name + param%lmax = MAXVAL(param%lval(1:param%nshell)) + param%natorb = 0 + DO i = 1, param%nshell + l = param%lval(i) + param%natorb = param%natorb + (2*l + 1) END DO - IF (found) THEN - param%typ = "STANDARD" + param%zeff = zval(znum) + ELSE + esym = element_symbol + CALL uppercase(esym) + IF ("X " == esym) THEN + param%typ = "GHOST" param%symbol = element_symbol - param%defined = .TRUE. - CALL get_ptable_info(element_symbol, number=ia) - param%z = ia - param%aname = ptable(ia)%name - param%lmax = MAXVAL(param%lval(1:param%nshell)) + param%defined = .FALSE. + param%z = 0 + param%aname = "X " + param%lmax = 0 param%natorb = 0 - param%nshell = nshell - DO i = 1, param%nshell - l = param%lval(i) - param%natorb = param%natorb + (2*l + 1) - END DO - param%zeff = zval(ia) + param%nshell = 0 + param%zeff = 0.0_dp + ELSE + param%defined = .FALSE. + CALL cp_warn(__LOCATION__, "xTB parameters for element "//element_symbol// & + " were not found in the parameter file "//ADJUSTL(TRIM(filename))) END IF END IF + CALL parser_release(parser) - END SUBROUTINE xtb_parameters_read + END SUBROUTINE xtb1_parameters_init ! ************************************************************************************************** !> \brief Read atom parameters for xTB Hamiltonian from input file @@ -437,6 +489,7 @@ SUBROUTINE xtb_parameters_set(param) i = param%z ! Electronegativity param%electronegativity = eneg(i) + IF (param%en == 0.0_dp) param%en = eneg(i) ! covalent radius param%rcov = crad(i)*bohr ! shell occupances @@ -453,19 +506,16 @@ SUBROUTINE xtb_parameters_set(param) param%kappa(:) = 0.1_dp*param%kappa(:) ! we have 1/6 g * q**3 (not 1/3) param%xgamma = -2.0_dp*param%xgamma - ! we need kappa l-indexed - kp(:) = param%kappa(:) - param%kappa(:) = 0.0_dp + ! we need kpoly in shell order + kp(:) = param%kpoly(:) + param%kpoly(:) = 0.0_dp DO is = 1, param%nshell l = param%lval(is) - IF (param%kappa(l + 1) == 0.0_dp) THEN - param%kappa(l + 1) = kp(is) - ELSE - CPASSERT(ABS(param%kappa(l + 1) - kp(is)) < 1.e-10_dp) - END IF + param%kpoly(is) = kp(l + 1) END DO ! kx - IF (param%kx < -10._dp) THEN + param%kx = 0.1_dp*param%kx + IF (param%kx < -5._dp) THEN ! use defaults SELECT CASE (param%z) CASE DEFAULT @@ -635,5 +685,98 @@ FUNCTION xtb_set_kab(za, zb, xtb_control) RESULT(kab) END FUNCTION xtb_set_kab +! ************************************************************************************************** +!> \brief ... +!> \param atag ... +!> \param nshell ... +!> \param nval ... +!> \param lval ... +!> \return ... +! ************************************************************************************************** + SUBROUTINE xtb_get_shells(atag, nshell, nval, lval) + CHARACTER(len=*) :: atag + INTEGER :: nshell + INTEGER, DIMENSION(:) :: nval, lval + + CHARACTER(LEN=1) :: ltag + CHARACTER(LEN=10) :: aotag + INTEGER :: i, j + + aotag = ADJUSTL(TRIM(atag)) + nshell = LEN(TRIM(aotag))/2 + DO i = 1, nshell + j = (i - 1)*2 + 1 + READ (aotag(j:j), FMT="(i1)") nval(i) + READ (aotag(j + 1:j + 1), FMT="(A1)") ltag + CALL uppercase(ltag) + SELECT CASE (ltag) + CASE ("S") + lval(i) = 0 + CASE ("P") + lval(i) = 1 + CASE ("D") + lval(i) = 2 + CASE DEFAULT + END SELECT + END DO + + END SUBROUTINE xtb_get_shells + +! ************************************************************************************************** +!> \brief ... +!> \param z ... +!> \return ... +! ************************************************************************************************** + FUNCTION metal(z) RESULT(ismetal) + INTEGER :: z + LOGICAL :: ismetal + + SELECT CASE (z) + CASE DEFAULT + ismetal = .TRUE. + CASE (1:2, 6:10, 14:18, 32:36, 50:54, 82:86) + ismetal = .FALSE. + END SELECT + + END FUNCTION metal + +! ************************************************************************************************** +!> \brief ... +!> \param z ... +!> \return ... +! ************************************************************************************************** + FUNCTION early3d(z) RESULT(isearly3d) + INTEGER :: z + LOGICAL :: isearly3d + + isearly3d = .FALSE. + IF (z >= 21 .AND. z <= 24) isearly3d = .TRUE. + + END FUNCTION early3d + +! ************************************************************************************************** +!> \brief ... +!> \param za ... +!> \param zb ... +!> \return ... +! ************************************************************************************************** + FUNCTION pp_gfn0(za, zb) RESULT(pparm) + INTEGER :: za, zb + REAL(KIND=dp) :: pparm + + pparm = 1.0_dp + IF ((za > 20 .AND. za < 30) .OR. (za > 38 .AND. za < 48) .OR. (za > 56 .AND. za < 80)) THEN + IF ((zb > 20 .AND. zb < 30) .OR. (zb > 38 .AND. zb < 48) .OR. (zb > 56 .AND. zb < 80)) THEN + pparm = 1.1_dp + IF (za == 29 .OR. za == 47 .OR. za == 79) THEN + IF (za == 29 .OR. za == 47 .OR. za == 79) THEN + pparm = 0.9_dp + END IF + END IF + END IF + END IF + + END FUNCTION pp_gfn0 + END MODULE xtb_parameters diff --git a/src/xtb_potentials.F b/src/xtb_potentials.F new file mode 100644 index 0000000000..2cb5ce2a02 --- /dev/null +++ b/src/xtb_potentials.F @@ -0,0 +1,954 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2024 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \brief xTB (repulsive) pair potentials +!> Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov +!> JCTC 13, 1989-2009, (2017) +!> DOI: 10.1021/acs.jctc.7b00118 +!> \author JGH +! ************************************************************************************************** +MODULE xtb_potentials + USE atomic_kind_types, ONLY: atomic_kind_type,& + get_atomic_kind,& + get_atomic_kind_set + USE atprop_types, ONLY: atprop_type + USE cp_control_types, ONLY: dft_control_type,& + xtb_control_type + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_io_unit,& + cp_logger_type,& + cp_to_string + USE ewald_environment_types, ONLY: ewald_env_get,& + ewald_environment_type + USE fparser, ONLY: evalfd,& + finalizef + USE input_section_types, ONLY: section_vals_get_subs_vals,& + section_vals_type,& + section_vals_val_get + USE kinds, ONLY: default_string_length,& + dp + USE message_passing, ONLY: mp_para_env_type + USE pair_potential, ONLY: init_genpot + USE pair_potential_types, ONLY: not_initialized,& + pair_potential_p_type,& + pair_potential_pp_create,& + pair_potential_pp_release,& + pair_potential_pp_type,& + pair_potential_single_clean,& + pair_potential_single_copy,& + pair_potential_single_type + USE pair_potential_util, ONLY: ener_pot + USE particle_types, ONLY: particle_type + USE qs_dispersion_cnum, ONLY: dcnum_type + USE qs_environment_types, ONLY: get_qs_env,& + qs_environment_type + USE qs_force_types, ONLY: qs_force_type + USE qs_kind_types, ONLY: get_qs_kind,& + qs_kind_type + USE qs_neighbor_list_types, ONLY: get_iterator_info,& + neighbor_list_iterate,& + neighbor_list_iterator_create,& + neighbor_list_iterator_p_type,& + neighbor_list_iterator_release,& + neighbor_list_set_p_type + USE string_utilities, ONLY: compress,& + uppercase + USE virial_methods, ONLY: virial_pair_force + USE virial_types, ONLY: virial_type + USE xtb_types, ONLY: get_xtb_atom_param,& + xtb_atom_type +#include "./base/base_uses.f90" + + IMPLICIT NONE + + TYPE neighbor_atoms_type + REAL(KIND=dp), DIMENSION(:, :), POINTER :: coord => NULL() + REAL(KIND=dp), DIMENSION(:), POINTER :: rab => NULL() + INTEGER, DIMENSION(:), POINTER :: katom => NULL() + END TYPE neighbor_atoms_type + + PRIVATE + + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xtb_potentials' + + PUBLIC :: xtb_pp_radius, repulsive_potential, srb_potential + PUBLIC :: nonbonded_correction, xb_interaction + PUBLIC :: neighbor_atoms_type + +CONTAINS + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param erep ... +!> \param kf ... +!> \param enscale ... +!> \param calculate_forces ... +! ************************************************************************************************** + SUBROUTINE repulsive_potential(qs_env, erep, kf, enscale, calculate_forces) + TYPE(qs_environment_type), POINTER :: qs_env + REAL(dp), INTENT(INOUT) :: erep + REAL(dp), INTENT(IN) :: kf, enscale + LOGICAL, INTENT(IN) :: calculate_forces + + CHARACTER(len=*), PARAMETER :: routineN = 'repulsive_potential' + + INTEGER :: atom_a, atom_b, handle, iatom, ikind, & + jatom, jkind, za, zb + INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind + INTEGER, DIMENSION(3) :: cell + LOGICAL :: defined, use_virial + REAL(KIND=dp) :: alphaa, alphab, den2, den4, derepij, dr, & + ena, enb, ens, erepij, f1, sal, & + zneffa, zneffb + REAL(KIND=dp), DIMENSION(3) :: force_rr, rij + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(atprop_type), POINTER :: atprop + TYPE(neighbor_list_iterator_p_type), & + DIMENSION(:), POINTER :: nl_iterator + TYPE(neighbor_list_set_p_type), DIMENSION(:), & + POINTER :: sab_xtb_pp + TYPE(qs_force_type), DIMENSION(:), POINTER :: force + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + TYPE(virial_type), POINTER :: virial + TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b + + CALL timeset(routineN, handle) + + erep = 0._dp + + CALL get_qs_env(qs_env=qs_env, & + atomic_kind_set=atomic_kind_set, & + qs_kind_set=qs_kind_set, & + atprop=atprop, & + sab_xtb_pp=sab_xtb_pp) + CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, atom_of_kind=atom_of_kind) + + IF (calculate_forces) THEN + CALL get_qs_env(qs_env=qs_env, virial=virial, force=force) + use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer) + END IF + + CALL neighbor_list_iterator_create(nl_iterator, sab_xtb_pp) + DO WHILE (neighbor_list_iterate(nl_iterator) == 0) + CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, & + iatom=iatom, jatom=jatom, r=rij, cell=cell) + CALL get_qs_kind(qs_kind_set(ikind), zatom=za, xtb_parameter=xtb_atom_a) + CALL get_xtb_atom_param(xtb_atom_a, defined=defined) + IF (.NOT. defined) CYCLE + CALL get_qs_kind(qs_kind_set(jkind), zatom=zb, xtb_parameter=xtb_atom_b) + CALL get_xtb_atom_param(xtb_atom_b, defined=defined) + IF (.NOT. defined) CYCLE + + dr = SQRT(SUM(rij(:)**2)) + ! repulsive potential + IF (dr > 0.001_dp) THEN + + ! atomic parameters + CALL get_xtb_atom_param(xtb_atom_a, en=ena, alpha=alphaa, zneff=zneffa) + CALL get_xtb_atom_param(xtb_atom_b, en=enb, alpha=alphab, zneff=zneffb) + + ! scaling (not in papers! but in code) + den2 = (ena - enb)**2 + den4 = den2*den2 + sal = SQRT(alphaa*alphab) + ens = 1.0_dp + (0.01_dp*den2 + 0.01_dp*den4)*enscale + + erepij = zneffa*zneffb/dr*EXP(-ens*sal*dr**kf) + erep = erep + erepij + IF (atprop%energy) THEN + atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*erepij + atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*erepij + END IF + IF (calculate_forces .AND. (iatom /= jatom .OR. dr > 0.001_dp)) THEN + derepij = -(1.0_dp/dr + ens*sal*kf*dr**(kf - 1.0_dp))*erepij + force_rr(1) = derepij*rij(1)/dr + force_rr(2) = derepij*rij(2)/dr + force_rr(3) = derepij*rij(3)/dr + atom_a = atom_of_kind(iatom) + atom_b = atom_of_kind(jatom) + force(ikind)%repulsive(:, atom_a) = force(ikind)%repulsive(:, atom_a) - force_rr(:) + force(jkind)%repulsive(:, atom_b) = force(jkind)%repulsive(:, atom_b) + force_rr(:) + IF (use_virial) THEN + f1 = 1.0_dp + IF (iatom == jatom) f1 = 0.5_dp + CALL virial_pair_force(virial%pv_virial, -f1, force_rr, rij) + END IF + END IF + END IF + + END DO + CALL neighbor_list_iterator_release(nl_iterator) + + CALL timestop(handle) + + END SUBROUTINE repulsive_potential + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param esrb ... +!> \param calculate_forces ... +!> \param xtb_control ... +!> \param cnumbers ... +!> \param dcnum ... +! ************************************************************************************************** + SUBROUTINE srb_potential(qs_env, esrb, calculate_forces, xtb_control, cnumbers, dcnum) + TYPE(qs_environment_type), POINTER :: qs_env + REAL(dp), INTENT(INOUT) :: esrb + LOGICAL, INTENT(IN) :: calculate_forces + TYPE(xtb_control_type), POINTER :: xtb_control + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: cnumbers + TYPE(dcnum_type), DIMENSION(:), INTENT(IN) :: dcnum + + CHARACTER(len=*), PARAMETER :: routineN = 'srb_potential' + REAL(KIND=dp), DIMENSION(5:9), PARAMETER :: & + cnfac = (/0.05646607_dp, 0.10514203_dp, 0.09753494_dp, 0.30470380_dp, 0.23261783_dp/), & + ensrb = (/2.20568300_dp, 2.49640820_dp, 2.81007174_dp, 4.51078438_dp, 4.67476223_dp/), & + r0srb = (/1.35974851_dp, 0.98310699_dp, 0.98423007_dp, 0.76716063_dp, 1.06139799_dp/) + + INTEGER :: atom_a, atom_b, atom_c, handle, i, & + iatom, ikind, jatom, jkind, katom, & + kkind, za, zb + INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of + INTEGER, DIMENSION(3) :: cell + LOGICAL :: defined, use_virial + REAL(KIND=dp) :: c1srb, c2srb, den1, den2, desrbij, dr, & + dr0, drk, enta, entb, esrbij, etasrb, & + f1, fhua, fhub, gscal, ksrb, rra0, & + rrb0, shift + REAL(KIND=dp), DIMENSION(3) :: fdik, fdika, fdikb, force_rr, rij, rik + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(atprop_type), POINTER :: atprop + TYPE(neighbor_list_iterator_p_type), & + DIMENSION(:), POINTER :: nl_iterator + TYPE(neighbor_list_set_p_type), DIMENSION(:), & + POINTER :: sab_xtb_pp + TYPE(qs_force_type), DIMENSION(:), POINTER :: force + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + TYPE(virial_type), POINTER :: virial + TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b + + CALL timeset(routineN, handle) + + esrb = 0._dp + + CALL get_qs_env(qs_env=qs_env, & + atomic_kind_set=atomic_kind_set, & + qs_kind_set=qs_kind_set, & + atprop=atprop, & + sab_xtb_pp=sab_xtb_pp) + CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, atom_of_kind=atom_of_kind, & + kind_of=kind_of) + + IF (calculate_forces) THEN + CALL get_qs_env(qs_env=qs_env, virial=virial, force=force) + use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer) + END IF + + ! SRB parameters + ksrb = xtb_control%ksrb + etasrb = xtb_control%esrb + c1srb = xtb_control%c1srb*0.01_dp + c2srb = xtb_control%c2srb*0.01_dp + gscal = xtb_control%gscal + shift = xtb_control%shift + + CALL neighbor_list_iterator_create(nl_iterator, sab_xtb_pp) + DO WHILE (neighbor_list_iterate(nl_iterator) == 0) + CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, & + iatom=iatom, jatom=jatom, r=rij, cell=cell) + CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) + CALL get_xtb_atom_param(xtb_atom_a, z=za, electronegativity=enta, defined=defined) + IF (.NOT. defined) CYCLE + CALL get_qs_kind(qs_kind_set(jkind), xtb_parameter=xtb_atom_b) + CALL get_xtb_atom_param(xtb_atom_b, z=zb, electronegativity=entb, defined=defined) + IF (.NOT. defined) CYCLE + + dr = SQRT(SUM(rij(:)**2)) + ! short-ranged correction term + IF (dr > 0.001_dp) THEN + IF (za >= 5 .AND. za <= 9 .AND. zb >= 5 .AND. zb <= 9 .AND. za /= zb) THEN + rra0 = r0srb(za) + cnfac(za)*cnumbers(iatom) + shift + rrb0 = r0srb(zb) + cnfac(zb)*cnumbers(jatom) + shift + den1 = ABS(ensrb(za) - ensrb(zb)) + dr0 = (rra0 + rrb0)*(1._dp - c1srb*den1 - c2srb*den1*den1) + den2 = (enta - entb)**2 + esrbij = ksrb*EXP(-etasrb*(1._dp + gscal*den2)*(dr - dr0)**2) + esrb = esrb + esrbij + IF (atprop%energy) THEN + atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*esrbij + atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*esrbij + END IF + IF (calculate_forces) THEN + desrbij = 2.0_dp*esrbij*(-etasrb*(1._dp + gscal*den2)*(dr - dr0)) + force_rr(1) = desrbij*rij(1)/dr + force_rr(2) = desrbij*rij(2)/dr + force_rr(3) = desrbij*rij(3)/dr + atom_a = atom_of_kind(iatom) + atom_b = atom_of_kind(jatom) + force(ikind)%repulsive(:, atom_a) = force(ikind)%repulsive(:, atom_a) - force_rr(:) + force(jkind)%repulsive(:, atom_b) = force(jkind)%repulsive(:, atom_b) + force_rr(:) + IF (use_virial) THEN + f1 = 1.0_dp + IF (iatom == jatom) f1 = 0.5_dp + CALL virial_pair_force(virial%pv_virial, -f1, force_rr, rij) + END IF + ! coordination number derivatives + ! iatom + fhua = -desrbij*cnfac(za)*(1._dp - c1srb*den1 - c2srb*den1*den1) + DO i = 1, dcnum(iatom)%neighbors + katom = dcnum(iatom)%nlist(i) + kkind = kind_of(katom) + atom_c = atom_of_kind(katom) + rik = dcnum(iatom)%rik(:, i) + drk = SQRT(SUM(rik(:)**2)) + IF (drk > 1.e-3_dp) THEN + fdika(:) = fhua*dcnum(iatom)%dvals(i)*rik(:)/drk + force(ikind)%repulsive(:, atom_a) = force(ikind)%repulsive(:, atom_a) - fdika(:) + force(kkind)%repulsive(:, atom_c) = force(kkind)%repulsive(:, atom_c) + fdika(:) + IF (use_virial) THEN + fdik = fdika + fdikb + CALL virial_pair_force(virial%pv_virial, -1._dp, fdik, rik) + END IF + END IF + END DO + ! jatom + fhub = -desrbij*cnfac(zb)*(1._dp - c1srb*den1 - c2srb*den1*den1) + DO i = 1, dcnum(jatom)%neighbors + katom = dcnum(jatom)%nlist(i) + kkind = kind_of(katom) + atom_c = atom_of_kind(katom) + rik = dcnum(jatom)%rik(:, i) + drk = SQRT(SUM(rik(:)**2)) + IF (drk > 1.e-3_dp) THEN + fdik(:) = fhub*dcnum(jatom)%dvals(i)*rik(:)/drk + force(jkind)%repulsive(:, atom_b) = force(jkind)%repulsive(:, atom_b) - fdik(:) + force(kkind)%repulsive(:, atom_c) = force(kkind)%repulsive(:, atom_c) + fdik(:) + IF (use_virial) THEN + CALL virial_pair_force(virial%pv_virial, -1._dp, fdik, rik) + END IF + END IF + END DO + END IF + END IF + END IF + + END DO + CALL neighbor_list_iterator_release(nl_iterator) + + CALL timestop(handle) + + END SUBROUTINE srb_potential + +! ************************************************************************************************** +!> \brief ... +!> \param qs_kind_set ... +!> \param ppradius ... +!> \param eps_pair ... +!> \param kfparam ... +! ************************************************************************************************** + SUBROUTINE xtb_pp_radius(qs_kind_set, ppradius, eps_pair, kfparam) + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: ppradius + REAL(KIND=dp), INTENT(IN) :: eps_pair, kfparam + + INTEGER :: ikind, ir, jkind, nkind + LOGICAL :: defa, defb + REAL(KIND=dp) :: alphaa, alphab, erep, rab, rab0, rcova, & + rcovb, saa, zneffa, zneffb + TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b + + ppradius = 0.0_dp + nkind = SIZE(ppradius, 1) + DO ikind = 1, nkind + CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) + CALL get_xtb_atom_param(xtb_atom_a, rcov=rcova, alpha=alphaa, zneff=zneffa, defined=defa) + IF (.NOT. defa) CYCLE + DO jkind = ikind, nkind + CALL get_qs_kind(qs_kind_set(jkind), xtb_parameter=xtb_atom_b) + CALL get_xtb_atom_param(xtb_atom_b, rcov=rcovb, alpha=alphab, zneff=zneffb, defined=defb) + IF (.NOT. defb) CYCLE + rab = 0.0_dp + DO ir = 1, 24 + rab = rab + 1.0_dp + saa = SQRT(alphaa*alphab) + erep = zneffa*zneffb/rab*EXP(-saa*rab**kfparam) + IF (erep < eps_pair) EXIT + END DO + rab0 = rcova + rcovb + rab = MAX(rab, rab0 + 2.0_dp) + ppradius(ikind, jkind) = rab + ppradius(jkind, ikind) = ppradius(ikind, jkind) + END DO + END DO + + END SUBROUTINE xtb_pp_radius + +! ************************************************************************************************** +!> \brief ... +!> \param qs_env ... +!> \param exb ... +!> \param calculate_forces ... +! ************************************************************************************************** + SUBROUTINE xb_interaction(qs_env, exb, calculate_forces) + + TYPE(qs_environment_type), POINTER :: qs_env + REAL(KIND=dp), INTENT(INOUT) :: exb + LOGICAL, INTENT(IN) :: calculate_forces + + CHARACTER(LEN=*), PARAMETER :: routineN = 'xb_interaction' + + INTEGER :: atom_a, atom_b, handle, iatom, ikind, & + jatom, jkind, na, natom, nkind, zat + INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of + INTEGER, DIMENSION(3) :: cell + LOGICAL :: defined, use_virial + REAL(KIND=dp) :: dr, kx2, kxr, rcova, rcovb + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: kx + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rcab + REAL(KIND=dp), DIMENSION(3) :: rij + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(atprop_type), POINTER :: atprop + TYPE(dft_control_type), POINTER :: dft_control + TYPE(mp_para_env_type), POINTER :: para_env + TYPE(neighbor_atoms_type), ALLOCATABLE, & + DIMENSION(:) :: neighbor_atoms + TYPE(neighbor_list_iterator_p_type), & + DIMENSION(:), POINTER :: nl_iterator + TYPE(neighbor_list_set_p_type), DIMENSION(:), & + POINTER :: sab_xb, sab_xtb_pp + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + TYPE(qs_force_type), DIMENSION(:), POINTER :: force + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + TYPE(virial_type), POINTER :: virial + TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b + TYPE(xtb_control_type), POINTER :: xtb_control + + CALL timeset(routineN, handle) + + CALL get_qs_env(qs_env=qs_env, & + atomic_kind_set=atomic_kind_set, & + qs_kind_set=qs_kind_set, & + para_env=para_env, & + atprop=atprop, & + dft_control=dft_control, & + sab_xb=sab_xb, & + sab_xtb_pp=sab_xtb_pp) + + nkind = SIZE(atomic_kind_set) + xtb_control => dft_control%qs_control%xtb_control + + ! global parameters + kxr = xtb_control%kxr + kx2 = xtb_control%kx2 + + NULLIFY (particle_set) + CALL get_qs_env(qs_env=qs_env, particle_set=particle_set) + natom = SIZE(particle_set) + CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, atom_of_kind=atom_of_kind) + CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of) + + IF (calculate_forces) THEN + CALL get_qs_env(qs_env=qs_env, virial=virial, force=force) + use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer) + END IF + + ! list of neighbor atoms for XB term + ALLOCATE (neighbor_atoms(nkind)) + DO ikind = 1, nkind + NULLIFY (neighbor_atoms(ikind)%coord) + NULLIFY (neighbor_atoms(ikind)%rab) + NULLIFY (neighbor_atoms(ikind)%katom) + CALL get_atomic_kind(atomic_kind_set(ikind), z=zat, natom=na) + IF (zat == 17 .OR. zat == 35 .OR. zat == 53 .OR. zat == 85) THEN + ALLOCATE (neighbor_atoms(ikind)%coord(3, na)) + neighbor_atoms(ikind)%coord(1:3, 1:na) = 0.0_dp + ALLOCATE (neighbor_atoms(ikind)%rab(na)) + neighbor_atoms(ikind)%rab(1:na) = HUGE(0.0_dp) + ALLOCATE (neighbor_atoms(ikind)%katom(na)) + neighbor_atoms(ikind)%katom(1:na) = 0 + END IF + END DO + ! kx parameters + ALLOCATE (kx(nkind)) + DO ikind = 1, nkind + CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) + CALL get_xtb_atom_param(xtb_atom_a, kx=kx(ikind)) + END DO + ! + ALLOCATE (rcab(nkind, nkind)) + DO ikind = 1, nkind + CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) + CALL get_xtb_atom_param(xtb_atom_a, rcov=rcova) + DO jkind = 1, nkind + CALL get_qs_kind(qs_kind_set(jkind), xtb_parameter=xtb_atom_b) + CALL get_xtb_atom_param(xtb_atom_b, rcov=rcovb) + rcab(ikind, jkind) = kxr*(rcova + rcovb) + END DO + END DO + + CALL neighbor_list_iterator_create(nl_iterator, sab_xtb_pp) + DO WHILE (neighbor_list_iterate(nl_iterator) == 0) + CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, & + iatom=iatom, jatom=jatom, r=rij, cell=cell) + CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) + CALL get_xtb_atom_param(xtb_atom_a, defined=defined) + IF (.NOT. defined) CYCLE + CALL get_qs_kind(qs_kind_set(jkind), xtb_parameter=xtb_atom_b) + CALL get_xtb_atom_param(xtb_atom_b, defined=defined) + IF (.NOT. defined) CYCLE + + dr = SQRT(SUM(rij(:)**2)) + + ! neighbor atom for XB term + IF (dr > 1.e-3_dp) THEN + IF (ASSOCIATED(neighbor_atoms(ikind)%rab)) THEN + atom_a = atom_of_kind(iatom) + IF (dr < neighbor_atoms(ikind)%rab(atom_a)) THEN + neighbor_atoms(ikind)%rab(atom_a) = dr + neighbor_atoms(ikind)%coord(1:3, atom_a) = rij(1:3) + neighbor_atoms(ikind)%katom(atom_a) = jatom + END IF + END IF + IF (ASSOCIATED(neighbor_atoms(jkind)%rab)) THEN + atom_b = atom_of_kind(jatom) + IF (dr < neighbor_atoms(jkind)%rab(atom_b)) THEN + neighbor_atoms(jkind)%rab(atom_b) = dr + neighbor_atoms(jkind)%coord(1:3, atom_b) = -rij(1:3) + neighbor_atoms(jkind)%katom(atom_b) = iatom + END IF + END IF + END IF + + END DO + CALL neighbor_list_iterator_release(nl_iterator) + + exb = 0.0_dp + CALL xb_neighbors(neighbor_atoms, para_env) + CALL xb_energy(exb, neighbor_atoms, atom_of_kind, kind_of, sab_xb, kx, kx2, rcab, & + calculate_forces, use_virial, force, virial, atprop) + + DO ikind = 1, nkind + IF (ASSOCIATED(neighbor_atoms(ikind)%coord)) THEN + DEALLOCATE (neighbor_atoms(ikind)%coord) + END IF + IF (ASSOCIATED(neighbor_atoms(ikind)%rab)) THEN + DEALLOCATE (neighbor_atoms(ikind)%rab) + END IF + IF (ASSOCIATED(neighbor_atoms(ikind)%katom)) THEN + DEALLOCATE (neighbor_atoms(ikind)%katom) + END IF + END DO + DEALLOCATE (neighbor_atoms) + DEALLOCATE (kx, rcab) + + CALL timestop(handle) + + END SUBROUTINE xb_interaction + +! ************************************************************************************************** +!> \brief Distributes the neighbor atom information to all processors +!> +!> \param neighbor_atoms ... +!> \param para_env ... +!> \par History +!> 1.2019 JGH +!> \version 1.1 +! ************************************************************************************************** + SUBROUTINE xb_neighbors(neighbor_atoms, para_env) + TYPE(neighbor_atoms_type), DIMENSION(:), & + INTENT(INOUT) :: neighbor_atoms + TYPE(mp_para_env_type), POINTER :: para_env + + INTEGER :: iatom, ikind, natom, nkind + INTEGER, ALLOCATABLE, DIMENSION(:) :: matom + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: dmloc + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: coord + + nkind = SIZE(neighbor_atoms) + DO ikind = 1, nkind + IF (ASSOCIATED(neighbor_atoms(ikind)%rab)) THEN + natom = SIZE(neighbor_atoms(ikind)%rab) + ALLOCATE (dmloc(2*natom), matom(natom), coord(3, natom)) + dmloc = 0.0_dp + DO iatom = 1, natom + dmloc(2*iatom - 1) = neighbor_atoms(ikind)%rab(iatom) + dmloc(2*iatom) = REAL(para_env%mepos, KIND=dp) + END DO + CALL para_env%minloc(dmloc) + coord = 0.0_dp + matom = 0 + DO iatom = 1, natom + neighbor_atoms(ikind)%rab(iatom) = dmloc(2*iatom - 1) + IF (NINT(dmloc(2*iatom)) == para_env%mepos) THEN + coord(1:3, iatom) = neighbor_atoms(ikind)%coord(1:3, iatom) + matom(iatom) = neighbor_atoms(ikind)%katom(iatom) + END IF + END DO + CALL para_env%sum(coord) + neighbor_atoms(ikind)%coord(1:3, :) = coord(1:3, :) + CALL para_env%sum(matom) + neighbor_atoms(ikind)%katom(:) = matom(:) + DEALLOCATE (dmloc, matom, coord) + END IF + END DO + + END SUBROUTINE xb_neighbors + +! ************************************************************************************************** +!> \brief Computes a correction for nonbonded interactions based on a generic potential +!> +!> \param enonbonded energy contribution +!> \param force ... +!> \param qs_env ... +!> \param xtb_control ... +!> \param sab_xtb_nonbond ... +!> \param atomic_kind_set ... +!> \param calculate_forces ... +!> \param use_virial ... +!> \param virial ... +!> \param atprop ... +!> \param atom_of_kind .. +!> \par History +!> 12.2018 JGH +!> \version 1.1 +! ************************************************************************************************** + SUBROUTINE nonbonded_correction(enonbonded, force, qs_env, xtb_control, sab_xtb_nonbond, & + atomic_kind_set, calculate_forces, use_virial, virial, atprop, atom_of_kind) + REAL(dp), INTENT(INOUT) :: enonbonded + TYPE(qs_force_type), DIMENSION(:), INTENT(INOUT), & + POINTER :: force + TYPE(qs_environment_type), POINTER :: qs_env + TYPE(xtb_control_type), POINTER :: xtb_control + TYPE(neighbor_list_set_p_type), DIMENSION(:), & + INTENT(IN), POINTER :: sab_xtb_nonbond + TYPE(atomic_kind_type), DIMENSION(:), INTENT(IN), & + POINTER :: atomic_kind_set + LOGICAL, INTENT(IN) :: calculate_forces, use_virial + TYPE(virial_type), INTENT(IN), POINTER :: virial + TYPE(atprop_type), INTENT(IN), POINTER :: atprop + INTEGER, DIMENSION(:), INTENT(IN) :: atom_of_kind + + CHARACTER(len=*), PARAMETER :: routineN = 'nonbonded_correction' + + CHARACTER(LEN=default_string_length) :: def_error, this_error + INTEGER :: atom_i, atom_j, handle, iatom, ikind, & + jatom, jkind, kk, ntype + INTEGER, DIMENSION(3) :: cell + LOGICAL :: do_ewald + REAL(KIND=dp) :: dedf, dr, dx, energy_cutoff, err, fval, & + lerr, rcut + REAL(KIND=dp), DIMENSION(3) :: fij, rij + TYPE(ewald_environment_type), POINTER :: ewald_env + TYPE(neighbor_list_iterator_p_type), & + DIMENSION(:), POINTER :: nl_iterator + TYPE(pair_potential_p_type), POINTER :: nonbonded + TYPE(pair_potential_pp_type), POINTER :: potparm + TYPE(pair_potential_single_type), POINTER :: pot + TYPE(section_vals_type), POINTER :: nonbonded_section + + CALL timeset(routineN, handle) + + NULLIFY (nonbonded) + NULLIFY (potparm) + NULLIFY (ewald_env) + nonbonded => xtb_control%nonbonded + do_ewald = xtb_control%do_ewald + CALL get_qs_env(qs_env=qs_env, ewald_env=ewald_env) + + ntype = SIZE(atomic_kind_set) + CALL pair_potential_pp_create(potparm, ntype) + !Assign input and potential info to potparm_nonbond + CALL force_field_pack_nonbond_pot_correction(atomic_kind_set, nonbonded, potparm, ewald_env, do_ewald) + !Initialize genetic potential + CALL init_genpot(potparm, ntype) + + NULLIFY (pot) + enonbonded = 0._dp + energy_cutoff = 0._dp + + CALL neighbor_list_iterator_create(nl_iterator, sab_xtb_nonbond) + DO WHILE (neighbor_list_iterate(nl_iterator) == 0) + CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, & + iatom=iatom, jatom=jatom, r=rij, cell=cell) + pot => potparm%pot(ikind, jkind)%pot + dr = SQRT(rij(1)**2 + rij(2)**2 + rij(3)**2) + rcut = SQRT(pot%rcutsq) + IF (dr <= rcut .AND. dr > 1.E-3_dp) THEN + fval = 1.0_dp + IF (ikind == jkind) fval = 0.5_dp + ! splines not implemented + enonbonded = enonbonded + fval*ener_pot(pot, dr, energy_cutoff) + IF (atprop%energy) THEN + atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*fval*ener_pot(pot, dr, energy_cutoff) + atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*fval*ener_pot(pot, dr, energy_cutoff) + END IF + END IF + + IF (calculate_forces) THEN + + kk = SIZE(pot%type) + IF (kk /= 1) THEN + CALL cp_warn(__LOCATION__, "Generic potential with type > 1 not implemented.") + CPABORT("pot type") + END IF + ! rmin and rmax and rcut + IF ((pot%set(kk)%rmin /= not_initialized) .AND. (dr < pot%set(kk)%rmin)) CYCLE + ! An upper boundary for the potential definition was defined + IF ((pot%set(kk)%rmax /= not_initialized) .AND. (dr >= pot%set(kk)%rmax)) CYCLE + ! If within limits let's compute the potential... + IF (dr <= rcut .AND. dr > 1.E-3_dp) THEN + + NULLIFY (nonbonded_section) + nonbonded_section => section_vals_get_subs_vals(qs_env%input, "DFT%QS%xTB%NONBONDED") + CALL section_vals_val_get(nonbonded_section, "DX", r_val=dx) + CALL section_vals_val_get(nonbonded_section, "ERROR_LIMIT", r_val=lerr) + + dedf = fval*evalfd(pot%set(kk)%gp%myid, 1, pot%set(kk)%gp%values, dx, err) + IF (ABS(err) > lerr) THEN + WRITE (this_error, "(A,G12.6,A)") "(", err, ")" + WRITE (def_error, "(A,G12.6,A)") "(", lerr, ")" + CALL compress(this_error, .TRUE.) + CALL compress(def_error, .TRUE.) + CALL cp_warn(__LOCATION__, & + 'ASSERTION (cond) failed at line '//cp_to_string(__LINE__)// & + ' Error '//TRIM(this_error)//' in computing numerical derivatives larger then'// & + TRIM(def_error)//' .') + END IF + + atom_i = atom_of_kind(iatom) + atom_j = atom_of_kind(jatom) + + fij(1:3) = dedf*rij(1:3)/pot%set(kk)%gp%values(1) + + force(ikind)%repulsive(:, atom_i) = force(ikind)%repulsive(:, atom_i) - fij(:) + force(jkind)%repulsive(:, atom_j) = force(jkind)%repulsive(:, atom_j) + fij(:) + + IF (use_virial) THEN + CALL virial_pair_force(virial%pv_virial, -1._dp, fij, rij) + END IF + + END IF + END IF + NULLIFY (pot) + END DO + CALL neighbor_list_iterator_release(nl_iterator) + CALL finalizef() + + IF (ASSOCIATED(potparm)) THEN + CALL pair_potential_pp_release(potparm) + END IF + + CALL timestop(handle) + + END SUBROUTINE nonbonded_correction + +! ************************************************************************************************** +!> \brief ... +!> \param atomic_kind_set ... +!> \param nonbonded ... +!> \param potparm ... +!> \param ewald_env ... +!> \param do_ewald ... +! ************************************************************************************************** + SUBROUTINE force_field_pack_nonbond_pot_correction(atomic_kind_set, nonbonded, potparm, ewald_env, do_ewald) + + ! routine based on force_field_pack_nonbond + TYPE(atomic_kind_type), DIMENSION(:), INTENT(IN), & + POINTER :: atomic_kind_set + TYPE(pair_potential_p_type), INTENT(IN), POINTER :: nonbonded + TYPE(pair_potential_pp_type), INTENT(INOUT), & + POINTER :: potparm + TYPE(ewald_environment_type), INTENT(IN), POINTER :: ewald_env + LOGICAL, INTENT(IN) :: do_ewald + + CHARACTER(LEN=default_string_length) :: name_atm_a, name_atm_a_local, & + name_atm_b, name_atm_b_local + INTEGER :: ikind, ingp, iw, jkind + LOGICAL :: found + REAL(KIND=dp) :: ewald_rcut + TYPE(atomic_kind_type), POINTER :: atomic_kind + TYPE(cp_logger_type), POINTER :: logger + TYPE(pair_potential_single_type), POINTER :: pot + + NULLIFY (pot, logger) + + logger => cp_get_default_logger() + iw = cp_logger_get_default_io_unit(logger) + + DO ikind = 1, SIZE(atomic_kind_set) + atomic_kind => atomic_kind_set(ikind) + CALL get_atomic_kind(atomic_kind=atomic_kind, name=name_atm_a_local) + DO jkind = ikind, SIZE(atomic_kind_set) + atomic_kind => atomic_kind_set(jkind) + CALL get_atomic_kind(atomic_kind=atomic_kind, name=name_atm_b_local) + found = .FALSE. + name_atm_a = name_atm_a_local + name_atm_b = name_atm_b_local + CALL uppercase(name_atm_a) + CALL uppercase(name_atm_b) + pot => potparm%pot(ikind, jkind)%pot + IF (ASSOCIATED(nonbonded)) THEN + DO ingp = 1, SIZE(nonbonded%pot) + IF ((TRIM(nonbonded%pot(ingp)%pot%at1) == "*") .OR. & + (TRIM(nonbonded%pot(ingp)%pot%at2) == "*")) CYCLE + + !IF (iw > 0) WRITE (iw, *) "TESTING ", TRIM(name_atm_a), TRIM(name_atm_b), & + ! " with ", TRIM(nonbonded%pot(ingp)%pot%at1), & + ! TRIM(nonbonded%pot(ingp)%pot%at2) + IF ((((name_atm_a) == (nonbonded%pot(ingp)%pot%at1)) .AND. & + ((name_atm_b) == (nonbonded%pot(ingp)%pot%at2))) .OR. & + (((name_atm_b) == (nonbonded%pot(ingp)%pot%at1)) .AND. & + ((name_atm_a) == (nonbonded%pot(ingp)%pot%at2)))) THEN + CALL pair_potential_single_copy(nonbonded%pot(ingp)%pot, pot) + ! multiple potential not implemented, simply overwriting + IF (found) & + CALL cp_warn(__LOCATION__, & + "Multiple NONBONDED declaration: "//TRIM(name_atm_a)// & + " and "//TRIM(name_atm_b)//" OVERWRITING! ") + !IF (iw > 0) WRITE (iw, *) " FOUND ", TRIM(name_atm_a), " ", TRIM(name_atm_b) + found = .TRUE. + END IF + END DO + END IF + IF (.NOT. found) THEN + CALL pair_potential_single_clean(pot) + !IF (iw > 0) WRITE (iw, *) " NOTFOUND ", TRIM(name_atm_a), " ", TRIM(name_atm_b) + END IF + END DO !jkind + END DO !ikind + + ! Cutoff is defined always as the maximum between the FF and Ewald + IF (do_ewald) THEN + CALL ewald_env_get(ewald_env, rcut=ewald_rcut) + pot%rcutsq = MAX(pot%rcutsq, ewald_rcut*ewald_rcut) + !IF (iw > 0) WRITE (iw, *) " RCUT ", SQRT(pot%rcutsq), ewald_rcut + END IF + + END SUBROUTINE force_field_pack_nonbond_pot_correction + +! ************************************************************************************************** +!> \brief Computes the interaction term between Br/I/At and donor atoms +!> +!> \param exb ... +!> \param neighbor_atoms ... +!> \param atom_of_kind ... +!> \param kind_of ... +!> \param sab_xb ... +!> \param kx ... +!> \param kx2 ... +!> \param rcab ... +!> \param calculate_forces ... +!> \param use_virial ... +!> \param force ... +!> \param virial ... +!> \param atprop ... +!> \par History +!> 12.2018 JGH +!> \version 1.1 +! ************************************************************************************************** + SUBROUTINE xb_energy(exb, neighbor_atoms, atom_of_kind, kind_of, sab_xb, kx, kx2, rcab, & + calculate_forces, use_virial, force, virial, atprop) + REAL(dp), INTENT(INOUT) :: exb + TYPE(neighbor_atoms_type), DIMENSION(:), & + INTENT(IN) :: neighbor_atoms + INTEGER, DIMENSION(:), INTENT(IN) :: atom_of_kind, kind_of + TYPE(neighbor_list_set_p_type), DIMENSION(:), & + POINTER :: sab_xb + REAL(dp), DIMENSION(:), INTENT(IN) :: kx + REAL(dp), INTENT(IN) :: kx2 + REAL(dp), DIMENSION(:, :), INTENT(IN) :: rcab + LOGICAL, INTENT(IN) :: calculate_forces, use_virial + TYPE(qs_force_type), DIMENSION(:), POINTER :: force + TYPE(virial_type), POINTER :: virial + TYPE(atprop_type), POINTER :: atprop + + INTEGER :: atom_a, atom_b, atom_c, iatom, ikind, & + jatom, jkind, katom, kkind + INTEGER, DIMENSION(3) :: cell + REAL(KIND=dp) :: alp, aterm, cosa, daterm, ddab, ddax, & + ddbx, ddr, ddr12, ddr6, deval, dr, & + drab, drax, drbx, eval, xy + REAL(KIND=dp), DIMENSION(3) :: fia, fij, fja, ria, rij, rja + TYPE(neighbor_list_iterator_p_type), & + DIMENSION(:), POINTER :: nl_iterator + + ! exonent in angular term + alp = 6.0_dp + ! loop over all atom pairs + CALL neighbor_list_iterator_create(nl_iterator, sab_xb) + DO WHILE (neighbor_list_iterate(nl_iterator) == 0) + CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, & + iatom=iatom, jatom=jatom, r=rij, cell=cell) + ! ikind, iatom : Halogen + ! jkind, jatom : Donor + atom_a = atom_of_kind(iatom) + katom = neighbor_atoms(ikind)%katom(atom_a) + IF (katom == 0) CYCLE + dr = SQRT(rij(1)**2 + rij(2)**2 + rij(3)**2) + ddr = rcab(ikind, jkind)/dr + ddr6 = ddr**6 + ddr12 = ddr6*ddr6 + eval = kx(ikind)*(ddr12 - kx2*ddr6)/(1.0_dp + ddr12) + ! angle + ria(1:3) = neighbor_atoms(ikind)%coord(1:3, atom_a) + rja(1:3) = rij(1:3) - ria(1:3) + drax = ria(1)**2 + ria(2)**2 + ria(3)**2 + drbx = dr*dr + drab = rja(1)**2 + rja(2)**2 + rja(3)**2 + xy = SQRT(drbx*drax) + ! cos angle B-X-A + cosa = (drbx + drax - drab)/xy + aterm = (0.5_dp - 0.25_dp*cosa)**alp + ! + exb = exb + aterm*eval + IF (atprop%energy) THEN + atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*aterm*eval + atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*aterm*eval + END IF + ! + IF (calculate_forces) THEN + kkind = kind_of(katom) + atom_b = atom_of_kind(jatom) + atom_c = atom_of_kind(katom) + ! + deval = 6.0_dp*kx(ikind)*ddr6*(kx2*ddr12 + 2.0_dp*ddr6 - kx2)/(1.0_dp + ddr12)**2 + deval = -rcab(ikind, jkind)*deval/(dr*dr)/ddr + fij(1:3) = aterm*deval*rij(1:3)/dr + force(ikind)%repulsive(:, atom_a) = force(ikind)%repulsive(:, atom_a) - fij(:) + force(jkind)%repulsive(:, atom_b) = force(jkind)%repulsive(:, atom_b) + fij(:) + IF (use_virial) THEN + CALL virial_pair_force(virial%pv_virial, -1._dp, fij, rij) + END IF + ! + fij(1:3) = 0.0_dp + fia(1:3) = 0.0_dp + fja(1:3) = 0.0_dp + daterm = -0.25_dp*alp*(0.5_dp - 0.25_dp*cosa)**(alp - 1.0_dp) + ddbx = 0.5_dp*(drab - drax + drbx)/xy/drbx + ddax = 0.5_dp*(drab + drax - drbx)/xy/drax + ddab = -1._dp/xy + fij(1:3) = 2.0_dp*daterm*ddbx*rij(1:3)*eval + fia(1:3) = 2.0_dp*daterm*ddax*ria(1:3)*eval + fja(1:3) = 2.0_dp*daterm*ddab*rja(1:3)*eval + force(ikind)%repulsive(:, atom_a) = force(ikind)%repulsive(:, atom_a) - fij(:) - fia(:) + force(jkind)%repulsive(:, atom_b) = force(jkind)%repulsive(:, atom_b) + fij(:) + fja(:) + force(kkind)%repulsive(:, atom_c) = force(kkind)%repulsive(:, atom_c) + fia(:) - fja(:) + IF (use_virial) THEN + CALL virial_pair_force(virial%pv_virial, -1._dp, fij, rij) + CALL virial_pair_force(virial%pv_virial, -1._dp, fia, ria) + CALL virial_pair_force(virial%pv_virial, -1._dp, fja, rja) + END IF + END IF + END DO + CALL neighbor_list_iterator_release(nl_iterator) + + END SUBROUTINE xb_energy + +END MODULE xtb_potentials diff --git a/src/xtb_types.F b/src/xtb_types.F index da5ab47e9f..a01ff40af4 100644 --- a/src/xtb_types.F +++ b/src/xtb_types.F @@ -69,6 +69,15 @@ MODULE xtb_types REAL(KIND=dp), DIMENSION(5) :: kappa = -1.0_dp REAL(KIND=dp), DIMENSION(5) :: hen = -1.0_dp REAL(KIND=dp), DIMENSION(5) :: zeta = -1.0_dp + ! gfn0 params + REAL(KIND=dp) :: en = -1.0_dp + REAL(KIND=dp) :: kqat2 = -1.0_dp + REAL(KIND=dp), DIMENSION(5) :: kq = -1.0_dp + REAL(KIND=dp), DIMENSION(5) :: kcn = -1.0_dp + ! charge equilibration parameter gfn0 + REAL(KIND=dp) :: xi = -1.0_dp + REAL(KIND=dp) :: kappa0 = -1.0_dp + REAL(KIND=dp) :: alpg = -1.0_dp ! AO to shell pointer INTEGER, DIMENSION(25) :: nao = -1, lao = -1 ! Upper limit of Mulliken charge @@ -119,6 +128,13 @@ SUBROUTINE allocate_xtb_atom_param(xtb_parameter) xtb_parameter%kappa = 0.0_dp xtb_parameter%hen = 0.0_dp xtb_parameter%zeta = 0.0_dp + xtb_parameter%en = 0.0_dp + xtb_parameter%kqat2 = 0.0_dp + xtb_parameter%kq = 0.0_dp + xtb_parameter%kcn = 0.0_dp + xtb_parameter%xi = 0.0_dp + xtb_parameter%kappa0 = 0.0_dp + xtb_parameter%alpg = 0.0_dp xtb_parameter%nao = 0 xtb_parameter%lao = 0 xtb_parameter%chmax = 0.0_dp @@ -165,13 +181,21 @@ END SUBROUTINE deallocate_xtb_atom_param !> \param kappa ... !> \param hen ... !> \param zeta ... +!> \param xi ... +!> \param kappa0 ... +!> \param alpg ... !> \param occupation ... !> \param electronegativity ... !> \param chmax ... +!> \param en ... +!> \param kqat2 ... +!> \param kcn ... +!> \param kq ... ! ************************************************************************************************** SUBROUTINE get_xtb_atom_param(xtb_parameter, symbol, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, & rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, & - hen, zeta, occupation, electronegativity, chmax) + hen, zeta, xi, kappa0, alpg, occupation, electronegativity, chmax, & + en, kqat2, kcn, kq) TYPE(xtb_atom_type), POINTER :: xtb_parameter CHARACTER(LEN=2), INTENT(OUT), OPTIONAL :: symbol @@ -186,8 +210,10 @@ SUBROUTINE get_xtb_atom_param(xtb_parameter, symbol, aname, typ, defined, z, zef INTEGER, INTENT(OUT), OPTIONAL :: nshell INTEGER, DIMENSION(5), INTENT(OUT), OPTIONAL :: nval, lval REAL(KIND=dp), DIMENSION(5), INTENT(OUT), OPTIONAL :: kpoly, kappa, hen, zeta + REAL(KIND=dp), INTENT(OUT), OPTIONAL :: xi, kappa0, alpg INTEGER, DIMENSION(5), INTENT(OUT), OPTIONAL :: occupation - REAL(KIND=dp), INTENT(OUT), OPTIONAL :: electronegativity, chmax + REAL(KIND=dp), INTENT(OUT), OPTIONAL :: electronegativity, chmax, en, kqat2 + REAL(KIND=dp), DIMENSION(5), INTENT(OUT), OPTIONAL :: kcn, kq CPASSERT(ASSOCIATED(xtb_parameter)) @@ -219,6 +245,13 @@ SUBROUTINE get_xtb_atom_param(xtb_parameter, symbol, aname, typ, defined, z, zef IF (PRESENT(hen)) hen = xtb_parameter%hen IF (PRESENT(zeta)) zeta = xtb_parameter%zeta IF (PRESENT(chmax)) chmax = xtb_parameter%chmax + IF (PRESENT(xi)) xi = xtb_parameter%xi + IF (PRESENT(kappa0)) kappa0 = xtb_parameter%kappa0 + IF (PRESENT(alpg)) alpg = xtb_parameter%alpg + IF (PRESENT(en)) en = xtb_parameter%en + IF (PRESENT(kqat2)) kqat2 = xtb_parameter%kqat2 + IF (PRESENT(kcn)) kcn = xtb_parameter%kcn + IF (PRESENT(kq)) kq = xtb_parameter%kq END SUBROUTINE get_xtb_atom_param @@ -248,13 +281,21 @@ END SUBROUTINE get_xtb_atom_param !> \param kappa ... !> \param hen ... !> \param zeta ... +!> \param xi ... +!> \param kappa0 ... +!> \param alpg ... !> \param electronegativity ... !> \param occupation ... !> \param chmax ... +!> \param en ... +!> \param kqat2 ... +!> \param kcn ... +!> \param kq ... ! ************************************************************************************************** SUBROUTINE set_xtb_atom_param(xtb_parameter, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, & rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, & - hen, zeta, electronegativity, occupation, chmax) + hen, zeta, xi, kappa0, alpg, electronegativity, occupation, chmax, & + en, kqat2, kcn, kq) TYPE(xtb_atom_type), POINTER :: xtb_parameter CHARACTER(LEN=default_string_length), INTENT(IN), & @@ -268,9 +309,10 @@ SUBROUTINE set_xtb_atom_param(xtb_parameter, aname, typ, defined, z, zeff, nator INTEGER, INTENT(IN), OPTIONAL :: nshell INTEGER, DIMENSION(5), INTENT(IN), OPTIONAL :: nval, lval REAL(KIND=dp), DIMENSION(5), INTENT(IN), OPTIONAL :: kpoly, kappa, hen, zeta - REAL(KIND=dp), INTENT(IN), OPTIONAL :: electronegativity + REAL(KIND=dp), INTENT(IN), OPTIONAL :: xi, kappa0, alpg, electronegativity INTEGER, DIMENSION(5), INTENT(IN), OPTIONAL :: occupation - REAL(KIND=dp), INTENT(IN), OPTIONAL :: chmax + REAL(KIND=dp), INTENT(IN), OPTIONAL :: chmax, en, kqat2 + REAL(KIND=dp), DIMENSION(5), INTENT(IN), OPTIONAL :: kcn, kq CPASSERT(ASSOCIATED(xtb_parameter)) @@ -301,17 +343,27 @@ SUBROUTINE set_xtb_atom_param(xtb_parameter, aname, typ, defined, z, zeff, nator IF (PRESENT(hen)) xtb_parameter%hen = hen IF (PRESENT(zeta)) xtb_parameter%zeta = zeta IF (PRESENT(chmax)) xtb_parameter%chmax = chmax + ! + IF (PRESENT(xi)) xtb_parameter%xi = xi + IF (PRESENT(kappa0)) xtb_parameter%kappa0 = kappa0 + IF (PRESENT(alpg)) xtb_parameter%alpg = alpg + IF (PRESENT(en)) xtb_parameter%en = en + IF (PRESENT(kqat2)) xtb_parameter%kqat2 = kqat2 + IF (PRESENT(kcn)) xtb_parameter%kcn = kcn + IF (PRESENT(kq)) xtb_parameter%kq = kq END SUBROUTINE set_xtb_atom_param ! ************************************************************************************************** !> \brief ... !> \param xtb_parameter ... +!> \param gfn_type ... !> \param subsys_section ... ! ************************************************************************************************** - SUBROUTINE write_xtb_atom_param(xtb_parameter, subsys_section) + SUBROUTINE write_xtb_atom_param(xtb_parameter, gfn_type, subsys_section) TYPE(xtb_atom_type), POINTER :: xtb_parameter + INTEGER, INTENT(IN) :: gfn_type TYPE(section_vals_type), POINTER :: subsys_section CHARACTER(LEN=default_string_length) :: aname, bb @@ -333,31 +385,39 @@ SUBROUTINE write_xtb_atom_param(xtb_parameter, subsys_section) extension=".Log") IF (io_unit > 0) THEN - CALL get_xtb_atom_param(xtb_parameter, aname=aname, defined=defined, zeff=zeff, natorb=natorb) - CALL get_xtb_atom_param(xtb_parameter, nshell=nshell, lval=lval, nval=nval, occupation=occupation) - CALL get_xtb_atom_param(xtb_parameter, kpoly=kpoly, kappa=kappa, hen=hen, zeta=zeta) - CALL get_xtb_atom_param(xtb_parameter, electronegativity=en, xgamma=xgamma, eta=eta, alpha=alpha, zneff=zneff) - - bb = " " - WRITE (UNIT=io_unit, FMT="(/,A,T67,A14)") " xTB parameters: ", TRIM(aname) - IF (defined) THEN - m = 5 - nshell - WRITE (UNIT=io_unit, FMT="(T16,A,T71,F10.2)") "Effective core charge:", zeff - WRITE (UNIT=io_unit, FMT="(T16,A,T71,I10)") "Number of orbitals:", natorb - WRITE (UNIT=io_unit, FMT="(T16,A,T41,A,5(A4,I1,I2,A1))") "Basis set [nl]", bb(1:8*m), & - (" [", nval(i), lval(i), "]", i=1, nshell) - WRITE (UNIT=io_unit, FMT="(T16,A,T41,A,5F8.3)") "Slater Exponent", bb(1:8*m), (zeta(i), i=1, nshell) - WRITE (UNIT=io_unit, FMT="(T16,A,T41,A,5I8)") "Ref. occupation", bb(1:8*m), (occupation(i), i=1, nshell) - WRITE (UNIT=io_unit, FMT="(T16,A,T41,A,5F8.3)") "Energy levels [au]", bb(1:8*m), (hen(i), i=1, nshell) - WRITE (UNIT=io_unit, FMT="(T16,A,T41,A,5F8.3)") "Kpoly", bb(1:8*m), (kpoly(i), i=1, nshell) - WRITE (UNIT=io_unit, FMT="(T16,A,T71,F10.3)") "Electronegativity", en - WRITE (UNIT=io_unit, FMT="(T16,A,T71,F10.3)") "Mataga-Nishimoto constant (eta)", eta - WRITE (UNIT=io_unit, FMT="(T16,A,T41,A,5F8.3)") "Mataga-Nishimoto scaling kappa", bb(1:8*m), (kappa(i), i=1, nshell) - WRITE (UNIT=io_unit, FMT="(T16,A,T71,F10.3)") "3rd Order constant", xgamma - WRITE (UNIT=io_unit, FMT="(T16,A,T61,2F10.3)") "Repulsion potential [Z,alpha]", zneff, alpha - ELSE - WRITE (UNIT=io_unit, FMT="(T55,A)") "Parameters are not defined" - END IF + SELECT CASE (gfn_type) + CASE (0) + CPABORT("gfn_type = 0 missing code") + CASE (1) + CALL get_xtb_atom_param(xtb_parameter, aname=aname, defined=defined, zeff=zeff, natorb=natorb) + CALL get_xtb_atom_param(xtb_parameter, nshell=nshell, lval=lval, nval=nval, occupation=occupation) + CALL get_xtb_atom_param(xtb_parameter, kpoly=kpoly, kappa=kappa, hen=hen, zeta=zeta) + CALL get_xtb_atom_param(xtb_parameter, electronegativity=en, xgamma=xgamma, eta=eta, alpha=alpha, zneff=zneff) + + bb = " " + WRITE (UNIT=io_unit, FMT="(/,A,T67,A14)") " xTB parameters: ", TRIM(aname) + IF (defined) THEN + m = 5 - nshell + WRITE (UNIT=io_unit, FMT="(T16,A,T71,F10.2)") "Effective core charge:", zeff + WRITE (UNIT=io_unit, FMT="(T16,A,T71,I10)") "Number of orbitals:", natorb + WRITE (UNIT=io_unit, FMT="(T16,A,T41,A,5(A4,I1,I2,A1))") "Basis set [nl]", bb(1:8*m), & + (" [", nval(i), lval(i), "]", i=1, nshell) + WRITE (UNIT=io_unit, FMT="(T16,A,T41,A,5F8.3)") "Slater Exponent", bb(1:8*m), (zeta(i), i=1, nshell) + WRITE (UNIT=io_unit, FMT="(T16,A,T41,A,5I8)") "Ref. occupation", bb(1:8*m), (occupation(i), i=1, nshell) + WRITE (UNIT=io_unit, FMT="(T16,A,T41,A,5F8.3)") "Energy levels [au]", bb(1:8*m), (hen(i), i=1, nshell) + WRITE (UNIT=io_unit, FMT="(T16,A,T41,A,5F8.3)") "Kpoly", bb(1:8*m), (kpoly(i), i=1, nshell) + WRITE (UNIT=io_unit, FMT="(T16,A,T71,F10.3)") "Electronegativity", en + WRITE (UNIT=io_unit, FMT="(T16,A,T71,F10.3)") "Mataga-Nishimoto constant (eta)", eta + WRITE (UNIT=io_unit, FMT="(T16,A,T41,A,5F8.3)") "Mataga-Nishimoto scaling kappa", bb(1:8*m), & + (kappa(i), i=1, nshell) + WRITE (UNIT=io_unit, FMT="(T16,A,T71,F10.3)") "3rd Order constant", xgamma + WRITE (UNIT=io_unit, FMT="(T16,A,T61,2F10.3)") "Repulsion potential [Z,alpha]", zneff, alpha + ELSE + WRITE (UNIT=io_unit, FMT="(T55,A)") "Parameters are not defined" + END IF + CASE (2) + CPABORT("gfn_type = 2 not yet defined") + END SELECT END IF CALL cp_print_key_finished_output(io_unit, logger, subsys_section, "PRINT%KINDS") END IF diff --git a/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp b/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp index fcb50c494e..0317c8d369 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp @@ -40,7 +40,6 @@ &PROPERTIES &ATOMIC ENERGY - PRESSURE &END ATOMIC &END PROPERTIES &SUBSYS diff --git a/tests/DFTB/regtest-scc/h2o-atprop1.inp b/tests/DFTB/regtest-scc/h2o-atprop1.inp index 7317a85f3c..c144a9c87f 100644 --- a/tests/DFTB/regtest-scc/h2o-atprop1.inp +++ b/tests/DFTB/regtest-scc/h2o-atprop1.inp @@ -67,7 +67,6 @@ &PROPERTIES &ATOMIC ENERGY - PRESSURE &END ATOMIC &END PROPERTIES &SUBSYS diff --git a/tests/DFTB/regtest-scc/h2o-atprop2.inp b/tests/DFTB/regtest-scc/h2o-atprop2.inp index 0b72e748a5..91499570d6 100644 --- a/tests/DFTB/regtest-scc/h2o-atprop2.inp +++ b/tests/DFTB/regtest-scc/h2o-atprop2.inp @@ -67,7 +67,6 @@ &PROPERTIES &ATOMIC ENERGY - PRESSURE &END ATOMIC &END PROPERTIES &SUBSYS diff --git a/tests/DFTB/regtest-scc/h2o-atprop3.inp b/tests/DFTB/regtest-scc/h2o-atprop3.inp index ad7c7952fd..e4ec796a5f 100644 --- a/tests/DFTB/regtest-scc/h2o-atprop3.inp +++ b/tests/DFTB/regtest-scc/h2o-atprop3.inp @@ -63,7 +63,6 @@ &PROPERTIES &ATOMIC ENERGY - PRESSURE &END ATOMIC &END PROPERTIES &SUBSYS diff --git a/tests/Fist/regtest-1-4/argon_atprop.inp b/tests/Fist/regtest-1-4/argon_atprop.inp index cdcc92efb2..b8f1ac9097 100644 --- a/tests/Fist/regtest-1-4/argon_atprop.inp +++ b/tests/Fist/regtest-1-4/argon_atprop.inp @@ -39,7 +39,6 @@ &PROPERTIES &ATOMIC ENERGY - PRESSURE &END ATOMIC &END PROPERTIES &SUBSYS diff --git a/tests/Fist/regtest-1-4/water_atprop_ewald.inp b/tests/Fist/regtest-1-4/water_atprop_ewald.inp index 5cee9fffc6..00e60b2b14 100644 --- a/tests/Fist/regtest-1-4/water_atprop_ewald.inp +++ b/tests/Fist/regtest-1-4/water_atprop_ewald.inp @@ -46,7 +46,6 @@ &PROPERTIES &ATOMIC ENERGY - PRESSURE &END ATOMIC &END PROPERTIES &SUBSYS diff --git a/tests/Fist/regtest-1-4/water_atprop_pme.inp b/tests/Fist/regtest-1-4/water_atprop_pme.inp index 47dfbc50be..77ce1d1e0f 100644 --- a/tests/Fist/regtest-1-4/water_atprop_pme.inp +++ b/tests/Fist/regtest-1-4/water_atprop_pme.inp @@ -47,7 +47,6 @@ &PROPERTIES &ATOMIC ENERGY - PRESSURE &END ATOMIC &END PROPERTIES &SUBSYS diff --git a/tests/Fist/regtest-1-4/water_atprop_spme.inp b/tests/Fist/regtest-1-4/water_atprop_spme.inp index 42cf87078a..2d5cab9f85 100644 --- a/tests/Fist/regtest-1-4/water_atprop_spme.inp +++ b/tests/Fist/regtest-1-4/water_atprop_spme.inp @@ -47,7 +47,6 @@ &PROPERTIES &ATOMIC ENERGY - PRESSURE &END ATOMIC &END PROPERTIES &SUBSYS diff --git a/tests/Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp b/tests/Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp index 05ff3aa0e4..ac65a58f41 100644 --- a/tests/Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp +++ b/tests/Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp @@ -138,7 +138,6 @@ &PROPERTIES &ATOMIC ENERGY on - PRESSURE off &END ATOMIC &END PROPERTIES &SUBSYS diff --git a/tests/QS/regtest-dft-vdw-corr-4/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-4/TEST_FILES index c817677dfe..49556a2973 100644 --- a/tests/QS/regtest-dft-vdw-corr-4/TEST_FILES +++ b/tests/QS/regtest-dft-vdw-corr-4/TEST_FILES @@ -4,6 +4,10 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest pbe_dftd4.inp 33 1.0E-14 -0.00283102230260 -pbe_dftd4_force.inp 72 1.0E-07 0.00007217 -pbe_dftd4_stress.inp 31 1.0E-07 -2.14003785359E-02 +pbe_dftd4_force.inp 72 1.0E-07 0.00004379 +pbe_dftd4_stress.inp 31 1.0E-07 -2.03123914683E-02 +ta1.inp 0 +ta2.inp 0 +ta3.inp 0 +ta4.inp 31 1.0E-07 2.83597961983E+00 #EOF diff --git a/tests/QS/regtest-dft-vdw-corr-4/pbe_dftd4.inp b/tests/QS/regtest-dft-vdw-corr-4/pbe_dftd4.inp index 7e44f4b4a5..83de597915 100644 --- a/tests/QS/regtest-dft-vdw-corr-4/pbe_dftd4.inp +++ b/tests/QS/regtest-dft-vdw-corr-4/pbe_dftd4.inp @@ -7,7 +7,7 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH + BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL_UZH &MGRID CUTOFF 300 @@ -15,11 +15,10 @@ &END MGRID &POISSON PERIODIC none - POISSON_SOLVER ANALYTIC + POISSON_SOLVER MT &END POISSON &QS EPS_DEFAULT 1.0E-12 - METHOD GAPW &END QS &SCF EPS_SCF 1.0E-6 @@ -54,11 +53,11 @@ PERIODIC NONE &END CELL &KIND H - BASIS_SET ORB DZVP-MOLOPT-PBE-GTH-q1 + BASIS_SET ORB SZV-GTH-PADE POTENTIAL GTH-PBE-q1 &END KIND &KIND C - BASIS_SET ORB DZVP-MOLOPT-PBE-GTH-q4 + BASIS_SET ORB SZV-GTH-PADE POTENTIAL GTH-PBE-q4 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-dft-vdw-corr-4/pbe_dftd4_force.inp b/tests/QS/regtest-dft-vdw-corr-4/pbe_dftd4_force.inp index 7603402edb..855f42dffc 100644 --- a/tests/QS/regtest-dft-vdw-corr-4/pbe_dftd4_force.inp +++ b/tests/QS/regtest-dft-vdw-corr-4/pbe_dftd4_force.inp @@ -7,7 +7,7 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH + BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL_UZH &MGRID CUTOFF 300 @@ -15,14 +15,10 @@ &END MGRID &POISSON PERIODIC none - POISSON_SOLVER ANALYTIC + POISSON_SOLVER MT &END POISSON - &PRINT - &XRAY_DIFFRACTION_SPECTRUM OFF - &END XRAY_DIFFRACTION_SPECTRUM - &END PRINT &QS - EPS_DEFAULT 1.0E-12 + EPS_DEFAULT 1.0E-10 METHOD GPW &END QS &SCF @@ -62,11 +58,11 @@ PERIODIC NONE &END CELL &KIND H - BASIS_SET ORB DZVP-MOLOPT-PBE-GTH-q1 + BASIS_SET ORB SZV-GTH-PADE POTENTIAL GTH-PBE-q1 &END KIND &KIND C - BASIS_SET ORB DZVP-MOLOPT-PBE-GTH-q4 + BASIS_SET ORB SZV-GTH-PADE POTENTIAL GTH-PBE-q4 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-dft-vdw-corr-4/pbe_dftd4_stress.inp b/tests/QS/regtest-dft-vdw-corr-4/pbe_dftd4_stress.inp index 6f6dfdd270..64035ff47d 100644 --- a/tests/QS/regtest-dft-vdw-corr-4/pbe_dftd4_stress.inp +++ b/tests/QS/regtest-dft-vdw-corr-4/pbe_dftd4_stress.inp @@ -8,7 +8,7 @@ METHOD QS STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 600 @@ -16,18 +16,13 @@ &END MGRID &POISSON PERIODIC XYZ - POISSON_SOLVER ANALYTIC &END POISSON - &PRINT - &XRAY_DIFFRACTION_SPECTRUM OFF - &END XRAY_DIFFRACTION_SPECTRUM - &END PRINT &QS - EPS_DEFAULT 1.0E-14 + EPS_DEFAULT 1.0E-10 METHOD GPW &END QS &SCF - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-6 MAX_SCF 100 SCF_GUESS ATOMIC &END SCF @@ -41,7 +36,7 @@ &END PRINT_DFTD &END PAIR_POTENTIAL &END VDW_POTENTIAL - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT @@ -65,7 +60,7 @@ Ar 0.0 0.5 0.5 &END COORD &KIND Ar - BASIS_SET SZV-MOLOPT-SR-GTH + BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PBE-q8 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-dft-vdw-corr-4/ta1.inp b/tests/QS/regtest-dft-vdw-corr-4/ta1.inp new file mode 100644 index 0000000000..6a6c0bda29 --- /dev/null +++ b/tests/QS/regtest-dft-vdw-corr-4/ta1.inp @@ -0,0 +1,73 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 y + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.001 + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL_UZH + &MGRID + CUTOFF 200 + REL_CUTOFF 30 + &END MGRID + &POISSON + PERIODIC none + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM T + D4_CUTOFF 20. + D4_REFERENCE_CODE F + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 9. + TYPE DFTD4 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 9.0 9.0 9.0 + PERIODIC NONE + &END CELL + &KIND H + BASIS_SET ORB SZV-GTH-PADE + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND C + BASIS_SET ORB SZV-GTH-PADE + POTENTIAL GTH-PBE-q4 + &END KIND + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-4/ta2.inp b/tests/QS/regtest-dft-vdw-corr-4/ta2.inp new file mode 100644 index 0000000000..5cdace68d0 --- /dev/null +++ b/tests/QS/regtest-dft-vdw-corr-4/ta2.inp @@ -0,0 +1,73 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 y + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.001 + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL_UZH + &MGRID + CUTOFF 200 + REL_CUTOFF 30 + &END MGRID + &POISSON + PERIODIC none + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM T + D4_CUTOFF 20. + D4_REFERENCE_CODE T + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 9. + TYPE DFTD4 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 9.0 9.0 9.0 + PERIODIC NONE + &END CELL + &KIND H + BASIS_SET ORB SZV-GTH-PADE + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND C + BASIS_SET ORB SZV-GTH-PADE + POTENTIAL GTH-PBE-q4 + &END KIND + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-4/ta3.inp b/tests/QS/regtest-dft-vdw-corr-4/ta3.inp new file mode 100644 index 0000000000..5cb16a24a2 --- /dev/null +++ b/tests/QS/regtest-dft-vdw-corr-4/ta3.inp @@ -0,0 +1,68 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 y + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.001 + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL_UZH + &MGRID + CUTOFF 200 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM T + D4_CUTOFF 20. + D4_REFERENCE_CODE F + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 9. + TYPE DFTD4 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 9.0 9.0 9.0 + &END CELL + &KIND H + BASIS_SET ORB SZV-GTH-PADE + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND C + BASIS_SET ORB SZV-GTH-PADE + POTENTIAL GTH-PBE-q4 + &END KIND + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-4/ta4.inp b/tests/QS/regtest-dft-vdw-corr-4/ta4.inp new file mode 100644 index 0000000000..c9065fa82a --- /dev/null +++ b/tests/QS/regtest-dft-vdw-corr-4/ta4.inp @@ -0,0 +1,71 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE ENERGY_FORCE +&END GLOBAL + +&FORCE_EVAL + METHOD QS + STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL_UZH + &MGRID + CUTOFF 300 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_DEFAULT 1.0E-14 + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM T + D4_CUTOFF 30. + D4_REFERENCE_CODE F + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 20. + TYPE DFTD4 + &EEQ + EPS_DIIS 1.E-12 + &END EEQ + &END PAIR_POTENTIAL + &END VDW_POTENTIAL + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PRINT + &FORCES ON + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 9.0 9.0 9.0 + &END CELL + &KIND H + BASIS_SET ORB SZV-GTH-PADE + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND C + BASIS_SET ORB SZV-GTH-PADE + POTENTIAL GTH-PBE-q4 + &END KIND + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-3/NO2-mulliken.inp b/tests/QS/regtest-gpw-3/NO2-mulliken.inp index b15bd92419..eb935a8c10 100644 --- a/tests/QS/regtest-gpw-3/NO2-mulliken.inp +++ b/tests/QS/regtest-gpw-3/NO2-mulliken.inp @@ -14,6 +14,8 @@ CUTOFF 280 &END MGRID &PRINT + &EEQ_CHARGES ON + &END EEQ_CHARGES &LOWDIN OFF &END LOWDIN &MULLIKEN ON diff --git a/tests/QS/regtest-stress/TEST_FILES b/tests/QS/regtest-stress/TEST_FILES index 275ac4ed03..1eef99356b 100644 --- a/tests/QS/regtest-stress/TEST_FILES +++ b/tests/QS/regtest-stress/TEST_FILES @@ -5,5 +5,5 @@ LiH-stress-pbe-uks.inp 31 1.0E-09 SiC-stress-pbe-nlcc.inp 31 1.0E-09 -1.84632367133E+01 SiC-stress-tpss.inp 31 1.0E-09 1.33145056114E+00 SiC-stress-br89.inp 31 1.0E-09 -5.12223409624E+00 -LiH-stress-pbe-uks-vdW.inp 31 1.0E-09 -2.66523490021E-01 +LiH-stress-pbe-uks-vdW.inp 31 1.0E-09 -2.66548358795E-01 #EOF diff --git a/tests/SE/regtest-2-2/TEST_FILES b/tests/SE/regtest-2-2/TEST_FILES index ab247a0c5d..b2179773a4 100644 --- a/tests/SE/regtest-2-2/TEST_FILES +++ b/tests/SE/regtest-2-2/TEST_FILES @@ -38,5 +38,5 @@ O2-UKS-MNDO-relax_multip.inp 3 1.0E-14 - # dispersion 2h2o_disp1.inp 3 1.0E-14 -649.05174548613479 2h2o_disp2.inp 3 1.0E-14 -649.05174548613479 -2h2o_disp3.inp 3 1.0E-14 -649.14047694570991 +2h2o_disp3.inp 3 1.0E-14 -649.14047694554415 #EOF diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index ed4327899f..a369c29119 100644 --- a/tests/TEST_DIRS +++ b/tests/TEST_DIRS @@ -215,6 +215,7 @@ QMMM/QS/regtest-2-swave QS/regtest-dm-ls-scf-4 QS/regtest-hybrid-3 libint xTB/regtest-4 +xTB/regtest-gfn0 libdftd4 QS/regtest-bs QS/regtest-gpw-6-2 QS/regtest-dft-vdw-corr-4 libdftd4 diff --git a/tests/xTB/regtest-1/TEST_FILES b/tests/xTB/regtest-1/TEST_FILES index 019607f9ed..6f277d01d9 100644 --- a/tests/xTB/regtest-1/TEST_FILES +++ b/tests/xTB/regtest-1/TEST_FILES @@ -10,14 +10,14 @@ ch2o_smear.inp 1 1.0E-12 -7.19650182 tmol.inp 1 1.0E-12 -41.90845660778482 h2.inp 1 1.0E-12 -1.03458223634251 h2_kab.inp 1 1.0E-12 -0.99816707611986 -h2o-md.inp 1 1.0E-12 -185.14385714384289 +h2o-md.inp 1 1.0E-12 -185.14385714438652 h2o_str.inp 1 1.0E-12 -5.76524673249110 h2o_strsym.inp 0 h2o-atprop.inp 1 1.0E-10 -185.16262201741714 -h2o-atprop0.inp 1 1.0E-12 -187.45499307089042 +h2o-atprop0.inp 1 1.0E-12 -187.45499307126425 si_geo.inp 1 1.0E-11 -14.51194886943525 -si_kp.inp 1 1.0E-12 -14.73191413260763 +si_kp.inp 1 1.0E-12 -14.73191526347151 h2o_dimer.inp 1 1.0E-12 -11.54506384435821 ghost.inp 1 1.0E-12 -1.03458221876736 -tcif.inp 1 1.0E-12 -27.71649842836537 +tcif.inp 1 1.0E-12 -27.71649842848894 #EOF diff --git a/tests/xTB/regtest-1/ch2o.inp b/tests/xTB/regtest-1/ch2o.inp index f2e7993565..bb97334c5e 100644 --- a/tests/xTB/regtest-1/ch2o.inp +++ b/tests/xTB/regtest-1/ch2o.inp @@ -27,14 +27,6 @@ METHOD xTB &XTB COULOMB_INTERACTION T - &ATOM_PARAMETER - N 0.476106 0.042507 1.727773 5.498808 2s -12.745585 0.0 -20.058000 2.050067 - 2p -1.428367 0.315090 -12.889326 2.113682 - O 0.583349 -0.005102 2.004253 5.171786 2s -13.729047 0.0 -23.398376 2.345365 - 2p -4.453341 0.374608 -17.886554 2.153060 - C 0.479988 1.053856 1.281954 4.428763 2s -7.082170 0.0 -13.587210 1.960324 - 2p 0.812216 -0.471181 -10.052785 1.832096 - &END ATOM_PARAMETER &PARAMETER DISPERSION_PARAMETER_FILE dftd3.dat &END PARAMETER diff --git a/tests/xTB/regtest-1/ch2o_lsd.inp b/tests/xTB/regtest-1/ch2o_lsd.inp index 81b85f41aa..73bc4a8d6b 100644 --- a/tests/xTB/regtest-1/ch2o_lsd.inp +++ b/tests/xTB/regtest-1/ch2o_lsd.inp @@ -19,14 +19,6 @@ &QS METHOD xTB &XTB - &ATOM_PARAMETER - N 0.476106 0.042507 1.727773 5.498808 2s -12.745585 0.0 -20.058000 2.050067 - 2p -1.428367 0.315090 -12.889326 2.113682 - O 0.583349 -0.005102 2.004253 5.171786 2s -13.729047 0.0 -23.398376 2.345365 - 2p -4.453341 0.374608 -17.886554 2.153060 - C 0.479988 1.053856 1.281954 4.428763 2s -7.082170 0.0 -13.587210 1.960324 - 2p 0.812216 -0.471181 -10.052785 1.832096 - &END ATOM_PARAMETER &PARAMETER DISPERSION_PARAMETER_FILE dftd3.dat &END PARAMETER diff --git a/tests/xTB/regtest-1/h2o-atprop.inp b/tests/xTB/regtest-1/h2o-atprop.inp index 85454dfab6..5ef9c5db88 100644 --- a/tests/xTB/regtest-1/h2o-atprop.inp +++ b/tests/xTB/regtest-1/h2o-atprop.inp @@ -54,7 +54,6 @@ &PROPERTIES &ATOMIC ENERGY - PRESSURE &END ATOMIC &END PROPERTIES &SUBSYS diff --git a/tests/xTB/regtest-1/h2o-atprop0.inp b/tests/xTB/regtest-1/h2o-atprop0.inp index f3e084acbf..1379a5481d 100644 --- a/tests/xTB/regtest-1/h2o-atprop0.inp +++ b/tests/xTB/regtest-1/h2o-atprop0.inp @@ -37,7 +37,6 @@ &PROPERTIES &ATOMIC ENERGY - PRESSURE &END ATOMIC &END PROPERTIES &SUBSYS diff --git a/tests/xTB/regtest-3/TEST_FILES b/tests/xTB/regtest-3/TEST_FILES index 81e9b40ca5..eb08238a85 100644 --- a/tests/xTB/regtest-3/TEST_FILES +++ b/tests/xTB/regtest-3/TEST_FILES @@ -5,9 +5,9 @@ # for details see cp2k/tools/do_regtest NdF3.inp 1 1.0E-12 -16.30904020314352 h2o_rtp.inp 1 1.0E-12 -5.76539152285971 -h2o_emd.inp 1 1.0E-12 -5.76621483845024 -si8_wan.inp 1 1.0E-12 -14.36325382143829 -si_kp.inp 1 1.0E-12 -14.73032998731771 +h2o_emd.inp 1 1.0E-12 -5.76621483534992 +si8_wan.inp 1 1.0E-12 -14.36588818966667 +si_kp.inp 1 1.0E-12 -14.73033123294306 tmol.inp 1 1.0E-12 -41.90845660778482 ch2o.inp 1 1.0E-12 -7.84456570305608 ch2o_print.inp 1 1.0E-12 -7.84456570305608 @@ -15,9 +15,9 @@ ch2o_cube.inp 1 1.0E-12 -7.84456570 ch2o_dens.inp 1 1.0E-12 -7.84456570305607 ch2o_loc.inp 1 1.0E-12 -13.55045387785839 ch2o_mos.inp 1 1.0E-12 -7.84456570305607 -si_print.inp 1 1.0E-12 -14.73032998731853 -si_band.inp 1 1.0E-12 -14.73032998731853 +si_print.inp 1 1.0E-12 -14.73033123294387 +si_band.inp 1 1.0E-12 -14.73033123294387 H2O-geo-pdos.inp 1 1.0E-12 -5.76872484344198 -graphite-stm.inp 1 1.0E-12 -7.91403228335400 -si_dos.inp 1 1.0E-12 -14.73032998731853 +graphite-stm.inp 1 1.0E-12 -7.91403228336802 +si_dos.inp 1 1.0E-12 -14.73033123294387 #EOF diff --git a/tests/xTB/regtest-5/TEST_FILES b/tests/xTB/regtest-5/TEST_FILES index a935fe6068..b3d880ed19 100644 --- a/tests/xTB/regtest-5/TEST_FILES +++ b/tests/xTB/regtest-5/TEST_FILES @@ -3,10 +3,10 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -AdeThyvdW.inp 1 1.0E-12 -58.89501835799521 +AdeThyvdW.inp 1 1.0E-12 -58.89501835809043 ice.inp 1 1.0E-10 -46.30708081122568 ice2.inp 1 1.0E-10 -46.30708081091197 -Ru_geo.inp 1 1.0E-10 -7.01245481257972 +Ru_geo.inp 1 1.0E-10 -7.01272555945159 ef_stress1.inp 0 ef_stress2.inp 0 ef_stress3.inp 0 diff --git a/tests/xTB/regtest-debug/ch3br_atprop_nonbond.inp b/tests/xTB/regtest-debug/ch3br_atprop_nonbond.inp index 70a52e1821..b6f1efac12 100644 --- a/tests/xTB/regtest-debug/ch3br_atprop_nonbond.inp +++ b/tests/xTB/regtest-debug/ch3br_atprop_nonbond.inp @@ -54,7 +54,6 @@ &PROPERTIES &ATOMIC ENERGY - PRESSURE &END ATOMIC &END PROPERTIES &SUBSYS diff --git a/tests/xTB/regtest-debug/h2o-atprop_nonbonded.inp b/tests/xTB/regtest-debug/h2o-atprop_nonbonded.inp index 1e9c9fd42f..f84d2f81c1 100644 --- a/tests/xTB/regtest-debug/h2o-atprop_nonbonded.inp +++ b/tests/xTB/regtest-debug/h2o-atprop_nonbonded.inp @@ -69,7 +69,6 @@ &PROPERTIES &ATOMIC ENERGY - PRESSURE &END ATOMIC &END PROPERTIES &SUBSYS diff --git a/tests/xTB/regtest-gfn0/H2O-1024.inp b/tests/xTB/regtest-gfn0/H2O-1024.inp new file mode 100644 index 0000000000..e815c97960 --- /dev/null +++ b/tests/xTB/regtest-gfn0/H2O-1024.inp @@ -0,0 +1,3111 @@ +&GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW + PROJECT H2O-1024 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +&FORCE_EVAL + METHOD QS + &DFT + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &END XTB + &END QS + &SCF + SCF_GUESS NONE + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 31.3250 31.3250 31.3250 + &END CELL + # 1024 H2O (TIP5P,1bar,300K) a = 31.3250 + &COORD + O 3.755135 7.037963 6.100024 + O 11.285458 12.110878 11.398937 + O 30.260961 13.491576 11.051551 + O 1.564487 9.229609 2.831493 + O 14.321612 11.764359 2.528713 + O 8.185119 6.361347 4.565224 + O 8.981511 1.529528 2.325305 + O 12.236463 13.929870 7.633303 + O 9.195828 18.511609 5.188094 + O 8.498993 0.007921 7.038873 + O 11.669282 8.406549 11.886777 + O 12.582055 6.235736 2.040026 + O 10.508151 6.254651 30.996529 + O 5.147907 5.832549 19.825264 + O 0.886626 13.697992 3.407885 + O 2.610047 5.045304 1.376109 + O 9.298493 11.666112 3.797469 + O 13.089836 1.554605 15.337595 + O 3.957199 10.630083 7.501428 + O 5.895700 12.283979 6.537837 + O 13.199589 8.714626 9.349952 + O 4.816636 14.413946 4.987250 + O 14.866515 3.269914 4.689254 + O 5.891389 5.638947 15.572947 + O 13.515385 13.026286 9.859410 + O 1.148754 7.467014 4.872549 + O 15.975030 17.995659 17.329021 + O 9.062212 7.118747 9.736995 + O 2.468899 7.595623 0.981261 + O 6.118279 31.276608 5.075681 + O 8.831721 8.185327 2.682478 + O 3.698396 2.908643 31.034421 + O 9.025702 11.349249 0.357271 + O 17.983501 4.917800 12.426135 + O 1.538647 15.857901 13.025543 + O 7.217015 2.424815 31.152970 + O 13.355211 14.859718 30.813000 + O 6.914242 8.716473 9.458801 + O 11.171278 4.966980 6.460485 + O 8.942026 8.523378 12.074055 + O 29.178156 17.375024 8.918980 + O 6.325991 0.052954 14.081206 + O 30.299298 9.484906 0.727017 + O 15.721631 26.704493 0.810355 + O 8.894475 10.680994 10.051714 + O 9.860216 12.350769 8.139789 + O 4.120168 8.097588 8.542377 + O 3.263065 1.898359 4.305630 + O 17.864693 4.302277 4.606772 + O 12.771907 3.099761 2.882283 + O 15.453620 12.066706 7.371146 + O 12.801374 10.459019 13.497522 + O 4.353601 4.329405 3.597529 + O 17.815919 15.690899 3.819592 + O 13.471177 23.553613 31.114168 + O 4.883824 0.223606 9.669674 + O 4.728514 27.919381 13.437425 + O 3.840564 29.719590 29.882495 + O 26.315552 16.089638 8.621226 + O 6.892682 10.609128 4.440817 + O 10.428613 1.904111 7.753826 + O 15.347748 5.281446 2.249091 + O 8.483639 15.156829 11.077241 + O 0.806325 30.832769 21.631998 + O 11.823057 5.726111 17.811333 + O 2.836531 12.647152 9.081532 + O 5.572569 2.800244 10.339181 + O 4.247535 4.319208 27.957877 + O 14.515179 6.509883 10.716717 + O 8.261657 8.625202 17.509963 + O 30.968279 5.237644 4.630619 + O 0.886947 2.568927 6.503845 + O 9.797831 8.495585 6.364955 + O 5.282221 6.998915 11.680295 + O 12.404881 0.795233 3.979384 + O 14.636669 5.582529 6.122665 + O 3.454755 29.956371 8.157062 + O 19.320559 14.433288 7.593080 + O 15.349427 11.072744 9.892798 + O 5.761435 15.924435 13.672240 + O 31.222777 1.536720 4.080651 + O 9.345711 28.292015 4.451975 + O 10.351365 8.235170 14.964809 + O 6.638482 10.690562 12.232697 + O 3.223563 30.295821 1.018273 + O 11.772764 12.803322 2.188476 + O 3.021830 17.017987 1.189321 + O 4.573905 12.580606 11.670890 + O 12.681616 8.941436 1.327654 + O 6.068729 12.513994 15.013406 + O 14.568653 30.893266 3.354912 + O 0.920567 7.187329 30.084114 + O 11.259470 29.411476 2.761472 + O 4.019469 16.743219 9.590330 + O 8.012492 4.337072 9.645979 + O 0.341472 3.952577 26.199861 + O 2.411572 8.567474 10.826356 + O 6.967479 18.192309 10.027881 + O 2.033655 15.035126 8.367597 + O 7.601897 2.941819 6.871392 + O 8.439350 10.595264 19.390465 + O 5.778330 8.038139 4.723348 + O 2.177962 10.739912 5.297777 + O 12.977038 17.821311 9.304430 + O 14.893071 8.674191 12.498384 + O 15.634359 13.786748 3.731770 + O 10.263803 20.691211 15.103775 + O 3.697515 15.168955 17.253100 + O 5.679064 15.287188 11.061640 + O 0.970017 3.669995 12.858597 + O 8.411547 17.048591 13.221417 + O 15.782263 4.860083 14.505780 + O 31.109356 18.536367 7.054166 + O 1.928119 11.929887 1.573371 + O 9.388203 2.331260 4.990113 + O 7.124043 12.903652 8.699115 + O 4.839852 0.930938 20.612289 + O 11.150723 6.612072 4.266037 + O 6.491818 3.426138 28.643874 + O 16.264632 15.346209 11.403927 + O 4.681594 1.792600 7.180326 + O 16.279252 7.471184 14.927772 + O 5.189884 12.337798 2.990120 + O 9.316738 12.893174 13.038425 + O 11.262612 7.106187 8.284352 + O 2.544877 13.257030 13.526794 + O 9.285459 19.702216 11.670124 + O 14.301073 12.687890 14.713404 + O 27.436478 10.178898 25.044680 + O 12.175073 4.748111 29.611866 + O 0.959451 18.558228 0.701252 + O 9.492544 10.804651 15.176118 + O 11.872011 9.391385 18.969497 + O 4.682472 1.687909 25.417938 + O 8.958940 7.471799 28.665869 + O 9.525506 12.300900 17.435416 + O 19.408348 24.601069 23.077877 + O 8.806469 1.838763 22.610463 + O 7.900160 29.164874 30.886940 + O 9.983081 13.033410 21.977390 + O 10.981247 13.926014 14.825783 + O 7.042802 13.631499 26.546836 + O 30.837316 15.437541 21.225624 + O 14.545674 3.810157 23.525940 + O 6.003233 11.031222 20.139375 + O 10.962696 28.009870 31.286270 + O 7.773662 7.232528 25.842692 + O 9.317582 9.681896 27.304629 + O 13.673588 10.005744 22.849246 + O 6.702051 14.832200 28.835010 + O 16.804823 4.320548 17.115733 + O 27.214959 1.138393 29.375449 + O 10.549084 13.236048 27.375445 + O 0.547318 29.243433 28.342597 + O 16.574958 10.726384 1.746967 + O 4.659749 1.406103 2.042004 + O 2.491897 8.516092 21.820242 + O 9.513920 30.987314 17.081256 + O 30.803767 11.452219 20.261473 + O 13.632873 7.164792 18.926870 + O 15.267327 15.415890 17.994472 + O 13.695749 31.358489 26.861848 + O 31.019272 16.220713 3.798395 + O 4.782471 28.677003 24.203829 + O 13.213240 13.442686 17.100618 + O 2.448247 31.004970 27.741144 + O 11.576896 8.978960 25.714892 + O 3.003731 3.876800 6.781789 + O 8.418172 16.952016 17.342560 + O 1.529178 3.439642 19.817556 + O 27.644465 7.418237 17.415400 + O 11.625032 30.450089 22.492426 + O 10.857227 0.649765 26.136872 + O 4.590509 16.709407 3.462258 + O 3.470841 9.180900 24.217440 + O 9.814953 2.464302 12.756419 + O 7.331183 5.458024 30.103866 + O 10.828175 4.858594 20.163505 + O 17.734973 14.468013 18.602107 + O 14.605827 5.649375 29.471088 + O 4.393692 3.178284 19.250284 + O 12.529372 6.532643 25.896030 + O 14.761138 29.554223 8.859320 + O 4.079931 4.566027 24.844101 + O 0.466685 30.210398 0.121499 + O 5.154760 19.016462 23.443608 + O 0.731014 6.401457 21.550573 + O 1.210595 10.876399 10.209121 + O 9.174135 4.331079 26.001682 + O 7.182987 6.352374 18.327616 + O 1.167600 19.858430 25.515159 + O 1.382959 4.828949 28.372467 + O 6.366364 0.129226 30.120944 + O 1.694598 15.781223 25.250226 + O 7.042627 25.670599 30.928020 + O 6.773789 9.987898 15.529093 + O 12.021873 7.566053 23.207299 + O 9.443800 4.385160 2.960958 + O 30.155817 6.895256 23.325719 + O 2.692708 8.773091 17.279865 + O 2.596831 6.930121 19.390168 + O 1.613091 1.637908 26.238717 + O 5.538639 5.448555 22.703740 + O 14.513882 6.209835 21.909868 + O 1.271698 3.461984 22.386485 + O 14.590162 13.886828 20.893749 + O 14.518376 9.271477 28.422778 + O 6.256615 10.814270 27.838891 + O 3.767420 28.834665 26.867488 + O 14.943049 1.217300 24.694598 + O 15.136810 29.004263 29.170903 + O 3.453692 9.099422 28.848859 + O 0.414548 25.102334 22.834225 + O 7.203979 14.280074 16.735565 + O 29.742665 16.226821 17.453437 + O 9.782098 3.023111 30.583524 + O 9.947532 16.108204 15.432349 + O 4.388651 8.917112 2.476306 + O 10.383547 30.474253 19.979651 + O 3.107100 4.787420 16.681810 + O 11.304811 1.561379 23.741989 + O 1.501745 11.081509 21.869594 + O 6.872383 4.058057 2.238590 + O 6.416229 3.223025 12.804303 + O 30.701862 10.379213 27.351969 + O 4.116025 15.185427 28.337517 + O 4.421920 7.860910 15.390705 + O 8.425361 10.436716 24.883951 + O 7.212011 2.433101 25.715001 + O 3.546317 7.721926 26.554768 + O 1.190092 12.507384 26.164028 + O 6.791167 9.164849 0.956964 + O 10.848531 9.208409 30.789907 + O 11.931826 11.628342 20.463679 + O 5.865817 7.593732 29.080711 + O 2.285326 13.777775 5.941054 + O 4.099550 12.490373 26.843715 + O 30.883086 7.800366 26.987584 + O 1.283268 10.476932 24.397236 + O 7.215883 31.061720 27.402066 + O 29.514320 12.576399 31.209044 + O 8.392461 8.981720 22.110456 + O 6.004585 5.373964 26.555381 + O 9.643462 12.885019 24.896031 + O 29.889997 3.516300 0.689700 + O 10.377235 7.640438 20.662455 + O 7.977124 5.534734 13.641997 + O 11.995118 10.324571 28.646001 + O 0.932076 6.521083 24.796451 + O 11.856417 4.503884 22.848157 + O 3.670639 12.723973 15.945089 + O 4.006171 12.213516 31.145528 + O 9.265448 26.337656 1.120329 + O 3.077583 19.299864 4.136653 + O 0.894053 14.280921 23.402538 + O 5.705486 6.562247 0.792253 + O 0.863212 26.518192 8.271069 + O 15.224482 21.772943 13.454110 + O 3.653185 4.942547 9.698747 + O 6.121955 25.625561 2.215585 + O 13.579399 23.786301 6.600061 + O 9.308354 25.506950 9.217228 + O 8.952428 16.692683 9.018634 + O 6.316468 20.052483 2.109537 + O 12.087875 24.983993 1.709341 + O 7.482626 20.207564 6.374232 + O 11.622036 2.911730 17.224013 + O 3.694434 28.052745 6.354526 + O 4.460940 21.715790 0.961237 + O 10.384402 27.835167 13.166397 + O 29.614383 29.455457 5.729735 + O 13.863763 16.019906 7.303134 + O 6.735555 22.035246 4.165530 + O 14.271906 14.996739 13.580490 + O 16.597883 26.100780 9.272032 + O 4.782882 25.545551 6.753379 + O 11.846258 1.016470 12.972378 + O 11.881112 3.886665 9.431290 + O 21.968171 11.097100 4.997810 + O 4.770614 19.108855 6.389690 + O 13.549477 30.039377 6.211664 + O 30.743087 19.203848 15.100759 + O 16.193868 1.184187 13.751734 + O 12.622571 23.900443 10.291763 + O 30.245889 20.975450 7.681873 + O 6.454946 14.856706 2.392546 + O 2.786479 27.922205 9.805077 + O 11.607288 19.483012 1.345012 + O 13.827829 27.085114 5.347024 + O 11.379517 18.036278 16.517321 + O 7.741181 0.515010 11.799927 + O 7.290034 23.553537 9.366163 + O 15.806966 18.822242 1.975756 + O 5.205651 24.664061 11.299974 + O 21.028461 18.064133 1.714615 + O 11.485889 21.673427 18.622984 + O 9.756757 25.370235 5.125707 + O 2.651534 19.409089 18.076883 + O 8.086913 16.028772 6.361526 + O 9.344182 16.614972 30.081756 + O 11.081492 17.434101 7.586872 + O 11.324721 6.170627 13.044937 + O 1.925514 19.897972 8.126963 + O 10.293972 15.701937 2.964247 + O 18.627511 16.649223 6.088082 + O 10.603305 27.133825 28.832900 + O 13.733431 21.427038 29.164557 + O 17.890374 1.815320 10.209488 + O 4.116862 21.688361 8.190844 + O 15.868925 24.866717 2.771276 + O 10.833613 14.805960 0.385733 + O 12.622386 13.079549 5.066241 + O 8.514182 19.717877 17.039156 + O 8.431481 24.748957 28.484308 + O 29.215104 21.406621 10.485422 + O 8.856383 22.264196 0.710004 + O 9.719695 22.620764 9.780425 + O 14.973358 15.306909 28.605878 + O 1.393591 30.941966 4.743600 + O 1.295729 16.963086 17.643943 + O 14.575146 16.710951 20.434452 + O 11.140477 20.209096 7.532318 + O 11.648853 20.085880 10.129382 + O 4.705114 23.814685 30.377502 + O 11.402423 26.963833 8.474280 + O 15.563406 23.197249 10.258128 + O 1.617218 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27.590716 27.902859 + H 15.803732 28.469767 15.712452 + H 16.127004 29.901258 15.340667 + H 24.879310 29.764573 30.625572 + H 25.035756 29.414206 32.090039 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/H2O-128.inp b/tests/xTB/regtest-gfn0/H2O-128.inp new file mode 100644 index 0000000000..65d395cbd6 --- /dev/null +++ b/tests/xTB/regtest-gfn0/H2O-128.inp @@ -0,0 +1,423 @@ +&GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW + PROJECT H2O-128 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +&FORCE_EVAL + METHOD QS + &DFT + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + SCF_GUESS NONE + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15.6404 15.6404 15.6404 + &END CELL + # 128 H2O (TIP5P,1bar,300K) a = 15.6404 + &COORD + O 4.963362 8.433745 6.522726 + O 8.071195 10.247451 13.276063 + O 13.850862 12.652854 15.313528 + O 10.628770 14.045936 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H 10.003095 4.632780 8.907355 + H 10.980630 4.590207 7.752146 + H 3.257893 13.092363 14.136724 + H 2.487394 13.891684 13.107495 + H 2.594800 2.360087 13.222239 + H 3.067392 1.638961 11.977840 + H 4.204283 7.807066 12.889816 + H 4.120864 9.063058 13.730900 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/H2O-2048.inp b/tests/xTB/regtest-gfn0/H2O-2048.inp new file mode 100644 index 0000000000..6e62d05b92 --- /dev/null +++ b/tests/xTB/regtest-gfn0/H2O-2048.inp @@ -0,0 +1,6183 @@ +&GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW + PROJECT H2O-2048 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +&FORCE_EVAL + METHOD QS + &DFT + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &END XTB + &END QS + &SCF + SCF_GUESS NONE + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 39.4680 39.4680 39.4680 + &END CELL + # 2048 H2O (TIP5P,1bar,300K) a = 39.4680 + &COORD + O 38.815691 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b/tests/xTB/regtest-gfn0/H2O-256.inp new file mode 100644 index 0000000000..8ae5bb7f18 --- /dev/null +++ b/tests/xTB/regtest-gfn0/H2O-256.inp @@ -0,0 +1,810 @@ +&GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW + PROJECT H2O-256 + RUN_TYPE MD + &TIMINGS + THRESHOLD 0.001 + &END TIMINGS +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +&FORCE_EVAL + METHOD QS + &DFT + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &END XTB + &END QS + &SCF + SCF_GUESS NONE + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 19.7340 19.7340 19.7340 + &END CELL + # 256 H2O (TIP5P,1bar,300K) a = 19.7340 + &COORD + O 3.255901 3.688405 12.233196 + O 16.070915 1.855224 2.671883 + O 14.430416 11.166566 6.965595 + O 3.193559 0.023208 0.578067 + O 7.727474 2.923744 1.420645 + O 15.625821 12.743272 4.965716 + O 5.667053 6.761802 4.274583 + O 8.679988 11.155767 16.528346 + O 16.437650 6.552064 14.765867 + O 9.743913 0.846814 13.583578 + O 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3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/H2O-4096.inp b/tests/xTB/regtest-gfn0/H2O-4096.inp new file mode 100644 index 0000000000..92c7f98bc6 --- /dev/null +++ b/tests/xTB/regtest-gfn0/H2O-4096.inp @@ -0,0 +1,12327 @@ +&GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW + PROJECT H2O-4096 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +&FORCE_EVAL + METHOD QS + &DFT + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &END XTB + &END QS + &SCF + SCF_GUESS NONE + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 49.7260 49.7260 49.7260 + &END CELL + # 4096 H2O (TIP5P,1bar,300K) a = 49.7260 + &COORD + O 10.798383 25.140256 11.619484 + O 12.933966 10.461451 6.338704 + O 18.041399 9.702271 20.269860 + O 7.424886 19.194904 8.090627 + O 3.181006 15.214793 23.325063 + O 11.623641 10.041440 9.793124 + O 14.736749 11.004319 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0.221412 36.374287 37.139127 + H 1.596412 35.922473 37.583124 + H 44.590052 40.397539 28.713729 + H 43.153831 40.025543 29.015032 + H 33.186499 36.370089 33.475000 + H 34.258457 36.755753 34.472028 + H 39.486925 32.156244 48.469583 + H 39.536874 33.190716 47.365378 + H 28.571141 40.813602 33.413358 + H 27.214770 40.203614 33.130395 + H 44.011116 40.345882 48.578372 + H 44.210030 39.072603 49.372783 + H 30.244697 45.490985 45.538250 + H 30.263365 46.090380 44.148188 + H 40.618357 33.994966 40.362037 + H 41.382306 33.926447 39.056823 + H 29.706279 36.725070 45.983521 + H 30.710922 37.776166 45.561877 + H 48.712362 45.755591 39.894473 + H 49.498029 46.888983 39.269936 + H 30.805613 28.387365 25.212980 + H 31.339930 27.201210 25.987213 + H 25.654569 42.063408 34.353005 + H 25.136240 43.453372 34.050963 + H 28.876294 45.038898 42.493260 + H 30.045633 44.211035 42.982325 + H 30.042957 30.626825 32.325506 + H 30.184881 30.855328 33.815318 + H 25.624319 34.014138 29.756382 + H 27.099899 33.740585 29.955700 + H 1.189456 39.856502 38.255823 + H 1.880018 39.293795 39.479906 + H 22.761188 27.235112 32.779504 + H 23.563797 26.098695 33.376389 + H 32.775754 48.708650 39.417647 + H 31.865616 49.892894 39.170444 + H 39.925476 32.460320 26.479714 + H 39.143075 33.423005 27.347459 + H 37.864999 35.105483 43.019754 + H 37.923320 34.395107 44.355366 + H 33.822183 40.352157 23.615617 + H 34.763049 39.948806 24.730954 + H 3.499411 37.591917 37.175801 + H 3.736889 36.629972 38.320423 + H 31.932634 32.695049 39.705751 + H 31.715251 31.204556 39.857640 + H 22.881651 44.857872 23.713470 + H 22.924410 45.971558 24.738052 + H 35.953356 47.476403 35.066643 + H 35.783453 47.130229 33.602679 + H 37.554564 32.163512 47.095200 + H 36.123726 32.066074 47.580075 + H 46.958532 44.535464 43.502604 + H 46.942624 43.106923 43.001693 + H 40.195520 42.116854 34.692471 + H 40.571479 42.181447 33.227419 + H 47.983651 24.058898 39.586918 + H 47.410458 23.684238 38.236743 + H 1.822103 26.570646 3.431330 + H 0.684127 25.742466 2.873636 + H 36.405566 37.422170 24.780782 + H 36.406651 38.706592 25.582128 + H 26.848047 6.444679 30.613028 + H 26.274186 5.732457 31.819393 + H 45.130812 26.727141 0.195284 + H 44.717535 25.547941 1.050027 + H 39.305438 24.636313 33.699194 + H 38.514781 23.364786 33.475643 + H 45.403161 24.914654 42.491213 + H 44.126942 25.341889 41.797938 + H 39.870505 40.462160 44.812441 + H 38.450765 39.936638 44.820109 + H 3.553236 45.202308 35.444721 + H 2.306937 44.706246 34.742899 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/H2O-512.inp b/tests/xTB/regtest-gfn0/H2O-512.inp new file mode 100644 index 0000000000..f2f2d81969 --- /dev/null +++ b/tests/xTB/regtest-gfn0/H2O-512.inp @@ -0,0 +1,1575 @@ +&GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW + PROJECT H2O-512 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +&FORCE_EVAL + METHOD QS + &DFT + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &END XTB + &END QS + &SCF + SCF_GUESS NONE + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 24.8630 24.8630 24.8630 + &END CELL + # 512 H2O (TIP5P,1bar,300K) a = 24.8630 + &COORD + O 5.357672 6.517790 6.936854 + O 4.887309 4.899408 9.024651 + O 3.704028 18.190211 17.070457 + O 10.744906 13.792984 12.230983 + O 22.465103 6.037655 5.674296 + O 23.685353 1.494315 9.535479 + O 2.716637 23.129008 5.494492 + O 14.310945 5.694160 5.278034 + O 11.784980 2.098577 13.358818 + O 9.564986 11.564551 5.429830 + O 2.554286 8.707963 21.720312 + O 2.209220 10.848472 6.577872 + O 2.329277 11.901974 2.001279 + O 9.021675 4.043125 20.545760 + O 16.684808 1.128290 4.854912 + O 2.101754 8.733456 9.496156 + O 6.713834 1.819340 11.658394 + O 7.823417 4.752648 4.630713 + O 4.247169 2.138667 3.895984 + O 6.352877 2.780506 8.189811 + O 24.592511 10.607364 1.634240 + O 5.416903 4.290060 22.023861 + O 5.960434 6.439007 1.823941 + O 8.352339 7.568577 8.138398 + O 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b/tests/xTB/regtest-gfn0/H2O-8192.inp @@ -0,0 +1,24614 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-8192 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +&FORCE_EVAL + METHOD QS + &DFT + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &END XTB + &END QS + &SCF + SCF_GUESS NONE + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 62.6500 62.6500 62.6500 + &END CELL + # 8192 H2O (TIP5P,1bar,300K) a = 62.6500 + &COORD + O 8.435983 5.359485 9.096302 + O 11.617847 13.597616 17.333641 + O 21.909899 16.536675 13.911658 + O 0.007628 13.213139 62.080296 + O 10.676059 8.759600 55.033774 + O 9.637011 12.384124 5.495985 + O 13.040182 61.898957 1.386601 + O 10.378116 16.510038 8.767878 + O 13.856892 18.032771 5.569039 + O 7.198096 62.346584 11.026679 + O 6.400790 9.567503 20.098680 + O 10.839897 0.902740 61.649435 + O 10.253187 2.405696 29.442199 + O 61.031310 10.072477 19.259625 + O 59.821788 12.305008 62.174261 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49.925129 53.724147 45.359899 + H 57.307290 56.604490 50.389343 + H 55.835394 56.920832 50.230136 + H 3.928849 58.797340 35.860991 + H 4.873796 59.772306 35.191356 + H 51.937322 53.412072 46.596188 + H 51.961757 52.973713 45.147347 + H 50.993266 50.767711 45.359631 + H 50.335002 49.408066 45.459383 + H 59.654717 53.145543 46.599644 + H 60.004591 52.741053 48.015931 + H 54.807782 47.171758 46.697318 + H 54.168075 48.325045 47.440688 + H 54.873291 60.158143 36.464012 + H 54.033389 59.207329 35.637931 + H 62.898008 54.631176 54.872981 + H 62.955039 54.476588 56.377888 + H 46.006339 47.556396 47.701328 + H 45.539094 48.265899 48.954398 + H 27.227866 26.414744 52.324804 + H 27.302230 27.526442 53.349739 + H -0.203663 58.311787 34.383305 + H 0.155187 56.947632 33.833576 + H 52.814017 51.314784 54.757755 + H 51.629410 51.010892 53.865425 + H 48.724875 50.547763 50.451017 + H 47.586267 51.432288 50.912626 + H 50.378525 45.376994 49.497227 + H 50.361029 45.723009 50.970951 + H 35.938813 59.325566 38.054275 + H 36.641017 60.636383 38.338113 + H 49.125528 51.614237 53.253346 + H 49.569835 50.640853 54.324331 + H 48.613741 47.057348 44.988789 + H 47.428321 47.818463 45.543205 + H 53.579784 1.873556 51.110089 + H 54.563706 2.949700 50.703017 + H 50.283067 33.496024 42.836033 + H 49.580224 34.051766 44.056302 + H 51.116884 47.490737 55.368395 + H 50.302530 47.192705 56.609322 + H 49.190775 -0.415214 44.362097 + H 49.601938 0.921290 44.942267 + H 57.343164 46.891118 0.998261 + H 57.700221 45.425386 1.124890 + H 60.513145 46.404092 46.521894 + H 60.760095 45.312554 45.502356 + H 47.741661 56.458768 48.436935 + H 47.941264 54.959335 48.498206 + H 59.489197 57.616224 45.041807 + H 60.279360 56.573987 44.279389 + H 53.397587 62.303141 58.463546 + H 54.041085 61.995117 59.798809 + H 46.826529 44.015120 48.594269 + H 47.994774 44.212093 47.651772 + H 55.003355 54.695846 39.970507 + H 53.835467 54.819452 39.015178 + H 48.696886 50.542794 58.516935 + H 47.874179 49.586587 59.354023 + H 61.322879 59.277063 60.728947 + H 61.304862 57.782342 60.489403 + H 56.632282 3.879779 43.527051 + H 55.167030 4.260221 43.540962 + H 55.059272 2.286650 54.384492 + H 55.844943 2.332277 55.677757 + H 54.617259 53.767014 58.095381 + H 54.241911 55.011472 57.319279 + H 49.525591 56.064002 41.912442 + H 50.324472 54.784093 41.787878 + H 55.499827 52.397167 47.196407 + H 54.804542 51.069992 47.413388 + H 51.832132 33.914043 60.589578 + H 51.417603 35.044211 61.507609 + H 50.967390 55.151155 54.853654 + H 52.145439 55.494477 55.740347 + H 57.476900 52.034094 51.887184 + H 55.987633 52.109663 51.625902 + H 57.087176 58.483834 59.913884 + H 58.515910 58.479323 59.413291 + H 52.272709 54.575295 57.982458 + H 51.844851 55.038861 59.358663 + H 59.131199 55.182184 57.796159 + H 58.062263 54.140137 57.544343 + H 53.916194 41.880022 53.052057 + H 54.399006 43.288477 52.778119 + H 58.510093 60.237672 47.072457 + H 57.910496 59.344877 48.137959 + H 54.852820 48.556223 57.386811 + H 55.680685 48.369108 56.133207 + H 48.178653 60.690155 46.612076 + H 47.349633 60.200505 45.443802 + H 52.055333 56.089691 52.313280 + H 51.548759 54.857395 51.594445 + H 57.506206 52.852935 46.889462 + H 56.798428 54.077741 47.428716 + H 52.697648 60.812195 44.170645 + H 53.367166 61.689116 45.207298 + H 49.374811 49.372163 36.098866 + H 49.518119 50.802201 35.623104 + H 57.710913 56.271855 47.518905 + H 56.268209 56.726931 47.460561 + H 60.862826 50.605456 38.613144 + H 59.595127 51.433003 38.612440 + H 29.100608 54.835619 61.642579 + H 29.335579 56.330723 61.679307 + H 46.211307 59.091428 57.355087 + H 46.894296 57.954360 58.084811 + H 57.605455 58.710268 56.891292 + H 58.468729 57.485490 56.675483 + H 47.955213 2.935757 47.702339 + H 46.473348 3.109766 47.446036 + H 50.755713 49.934773 51.791001 + H 51.248397 49.540773 50.414803 + H 63.099660 54.045921 60.233232 + H 61.952211 53.061244 60.157948 + H 45.497852 60.566167 0.240969 + H 44.409867 59.912118 1.065835 + H 57.217404 59.197935 52.827900 + H 56.498932 58.102445 52.069221 + H 61.744296 1.247929 5.098442 + H 60.471504 0.892360 4.359885 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/SiC-stress.inp b/tests/xTB/regtest-gfn0/SiC-stress.inp new file mode 100644 index 0000000000..2902ecd319 --- /dev/null +++ b/tests/xTB/regtest-gfn0/SiC-stress.inp @@ -0,0 +1,66 @@ +&GLOBAL + PRINT_LEVEL low + PROJECT SiH-stress + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES F + DEBUG_STRESS_TENSOR T + DX 0.0005 + EPS_NO_ERROR_CHECK 0.000001 + MAX_RELATIVE_ERROR 0.3 + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + STRESS_TENSOR ANALYTICAL + &DFT + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + &END KPOINTS + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &EEQ + ALPHA 1.0 + EPS_DIIS 1.E-12 + &END EEQ + &END XTB + &END QS + &SCF + ADDED_MOS 100 + SCF_GUESS NONE + &SMEAR + ELECTRONIC_TEMPERATURE 1000 + METHOD FERMI_DIRAC + &END SMEAR + &END SCF + &END DFT + &PRINT + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ##ABC 4.8800 4.8800 4.8800 + A 4.8800 0.2500 0.1500 + B 0.0000 4.8800 0.2500 + C 0.0000 0.0000 4.8800 + &END CELL + &COORD + SCALED + C 0.000 0.000 0.000 + C 0.500 0.500 0.000 + C 0.500 0.000 0.500 + C 0.000 0.500 0.500 + Si 0.250 0.250 0.250 + Si 0.250 0.750 0.750 + Si 0.750 0.250 0.750 + Si 0.750 0.750 0.250 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/SiC_virial.inp b/tests/xTB/regtest-gfn0/SiC_virial.inp new file mode 100644 index 0000000000..37c6e7ee48 --- /dev/null +++ b/tests/xTB/regtest-gfn0/SiC_virial.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SiC + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES F + DEBUG_STRESS_TENSOR T + DX 0.0001 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + STRESS_TENSOR ANALYTICAL + &DFT + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &END XTB + &END QS + &SCF + SCF_GUESS NONE + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 4.8800 4.8800 4.8800 + &END CELL + &COORD + SCALED + C 0.000 0.000 0.000 + C 0.500 0.500 0.000 + C 0.500 0.000 0.500 + C 0.000 0.500 0.500 + Si 0.250 0.250 0.250 + Si 0.250 0.750 0.750 + Si 0.750 0.250 0.750 + Si 0.750 0.750 0.250 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/TEST_FILES b/tests/xTB/regtest-gfn0/TEST_FILES new file mode 100644 index 0000000000..fdbea41d85 --- /dev/null +++ b/tests/xTB/regtest-gfn0/TEST_FILES @@ -0,0 +1,22 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +ch2o_1.inp 1 1.0E-12 -6.46518011482464 +ch2o_2.inp 0 +ch2o_3.inp 1 1.0E-12 -6.46539779335817 +ch2o_4.inp 0 +ch2o_5.inp 0 +ch2o_6.inp 0 +ch2o_7.inp 0 +ch2o_8.inp 0 +ch2o_9.inp 0 +si_kp.inp 0 +si_smear.inp 0 +SiC_virial.inp 0 +SiC-stress.inp 0 +ch2o_eeq.inp 1 1.0E-12 -7.84498782089221 +ch2o_eloc.inp 0 +ch2o_eper.inp 0 +#EOF diff --git a/tests/xTB/regtest-gfn0/ch2o_1.inp b/tests/xTB/regtest-gfn0/ch2o_1.inp new file mode 100644 index 0000000000..f1355b28a7 --- /dev/null +++ b/tests/xTB/regtest-gfn0/ch2o_1.inp @@ -0,0 +1,32 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &END XTB + &END QS + &SCF + SCF_GUESS NONE + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + PERIODIC NONE + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/ch2o_2.inp b/tests/xTB/regtest-gfn0/ch2o_2.inp new file mode 100644 index 0000000000..b528b150a4 --- /dev/null +++ b/tests/xTB/regtest-gfn0/ch2o_2.inp @@ -0,0 +1,40 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.0001 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + &DFT + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &END XTB + &END QS + &SCF + SCF_GUESS NONE + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + PERIODIC NONE + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/ch2o_3.inp b/tests/xTB/regtest-gfn0/ch2o_3.inp new file mode 100644 index 0000000000..995fc55084 --- /dev/null +++ b/tests/xTB/regtest-gfn0/ch2o_3.inp @@ -0,0 +1,34 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &EEQ + EPS_DIIS 1.E-12 + &END EEQ + &END XTB + &END QS + &SCF + SCF_GUESS NONE + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/ch2o_4.inp b/tests/xTB/regtest-gfn0/ch2o_4.inp new file mode 100644 index 0000000000..50d83694c8 --- /dev/null +++ b/tests/xTB/regtest-gfn0/ch2o_4.inp @@ -0,0 +1,40 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.0001 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + &DFT + &QS + METHOD xTB + &XTB + EN_SHIFT_TYPE Molecule + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &END XTB + &END QS + &SCF + SCF_GUESS NONE + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/ch2o_5.inp b/tests/xTB/regtest-gfn0/ch2o_5.inp new file mode 100644 index 0000000000..171aac8f3f --- /dev/null +++ b/tests/xTB/regtest-gfn0/ch2o_5.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.0001 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + &DFT + CHARGE 1 + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &END XTB + &END QS + &SCF + ADDED_MOS 20 + SCF_GUESS NONE + &SMEAR + ELECTRONIC_TEMPERATURE 1000 + METHOD FERMI_DIRAC + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + PERIODIC NONE + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/ch2o_6.inp b/tests/xTB/regtest-gfn0/ch2o_6.inp new file mode 100644 index 0000000000..e4bd408375 --- /dev/null +++ b/tests/xTB/regtest-gfn0/ch2o_6.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.0001 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + &DFT + CHARGE 1 + LSD + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &END XTB + &END QS + &SCF + SCF_GUESS NONE + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + PERIODIC NONE + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/ch2o_7.inp b/tests/xTB/regtest-gfn0/ch2o_7.inp new file mode 100644 index 0000000000..6762a25efd --- /dev/null +++ b/tests/xTB/regtest-gfn0/ch2o_7.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.0001 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + &DFT + CHARGE 1 + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &END XTB + &END QS + &SCF + ADDED_MOS 20 + SCF_GUESS NONE + &SMEAR + ELECTRONIC_TEMPERATURE 1000 + METHOD FERMI_DIRAC + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/ch2o_8.inp b/tests/xTB/regtest-gfn0/ch2o_8.inp new file mode 100644 index 0000000000..4c1e9599c6 --- /dev/null +++ b/tests/xTB/regtest-gfn0/ch2o_8.inp @@ -0,0 +1,41 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.0001 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + &DFT + CHARGE 1 + LSD + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &END XTB + &END QS + &SCF + SCF_GUESS NONE + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/ch2o_9.inp b/tests/xTB/regtest-gfn0/ch2o_9.inp new file mode 100644 index 0000000000..c68a817e55 --- /dev/null +++ b/tests/xTB/regtest-gfn0/ch2o_9.inp @@ -0,0 +1,39 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.0001 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + &DFT + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + SCF_GUESS NONE + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/ch2o_dper.inp b/tests/xTB/regtest-gfn0/ch2o_dper.inp new file mode 100644 index 0000000000..c538c30941 --- /dev/null +++ b/tests/xTB/regtest-gfn0/ch2o_dper.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.00001 + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + METHOD Quickstep + &DFT + &PERIODIC_EFIELD + DISPLACEMENT_FIELD T + INTENSITY 0.0 + POLARISATION 5 2 1 + &END PERIODIC_EFIELD + &QS + EPS_DEFAULT 1.E-14 + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &END XTB + &END QS + &SCF + SCF_GUESS NONE + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/ch2o_eeq.inp b/tests/xTB/regtest-gfn0/ch2o_eeq.inp new file mode 100644 index 0000000000..279c8316ee --- /dev/null +++ b/tests/xTB/regtest-gfn0/ch2o_eeq.inp @@ -0,0 +1,35 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + &PRINT + &EEQ_CHARGES ON + &END EEQ_CHARGES + &END PRINT + &QS + METHOD xTB + &XTB + GFN_TYPE 1 + VDW_POTENTIAL DFTD3 + &END XTB + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/ch2o_eloc.inp b/tests/xTB/regtest-gfn0/ch2o_eloc.inp new file mode 100644 index 0000000000..2466f28007 --- /dev/null +++ b/tests/xTB/regtest-gfn0/ch2o_eloc.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.00001 + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + METHOD Quickstep + &DFT + &EFIELD + INTENSITY 0.01 + POLARISATION 5 2 1 + &END EFIELD + &QS + EPS_DEFAULT 1.E-14 + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &END XTB + &END QS + &SCF + SCF_GUESS NONE + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + PERIODIC NONE + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/ch2o_eper.inp b/tests/xTB/regtest-gfn0/ch2o_eper.inp new file mode 100644 index 0000000000..23f3215cca --- /dev/null +++ b/tests/xTB/regtest-gfn0/ch2o_eper.inp @@ -0,0 +1,47 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.0001 + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + METHOD Quickstep + &DFT + &PERIODIC_EFIELD + INTENSITY 0.01 + POLARISATION 5 2 1 + &END PERIODIC_EFIELD + &QS + EPS_DEFAULT 1.E-14 + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &EEQ + EPS_DIIS 1.E-12 + &END EEQ + &END XTB + &END QS + &SCF + SCF_GUESS NONE + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0/si_kp.inp b/tests/xTB/regtest-gfn0/si_kp.inp new file mode 100644 index 0000000000..3e4b2ef908 --- /dev/null +++ b/tests/xTB/regtest-gfn0/si_kp.inp @@ -0,0 +1,62 @@ +@SET NREP 1 +&FORCE_EVAL + STRESS_TENSOR ANALYTICAL + &DFT + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + &END KPOINTS + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &EEQ + EPS_DIIS 1.E-12 + &END EEQ + &END XTB + &END QS + &SCF + ADDED_MOS 100 + SCF_GUESS NONE + &SMEAR + ELECTRONIC_TEMPERATURE 1000 + METHOD FERMI_DIRAC + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 5.431 5.431 5.431 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + Si 0.000000 0.000000 0.000000 + Si 0.490000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + Si 0.000000 0.500000 0.500000 + Si 0.255000 0.250000 0.250000 + Si 0.250000 0.755000 0.750000 + Si 0.750000 0.250000 0.755000 + Si 0.750000 0.750000 0.255000 + &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL + +&GLOBAL + PRINT_LEVEL LOW + PROJECT Si + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.0005 + EPS_NO_ERROR_CHECK 0.000001 + MAX_RELATIVE_ERROR 0.3 + STOP_ON_MISMATCH T +&END DEBUG diff --git a/tests/xTB/regtest-gfn0/si_smear.inp b/tests/xTB/regtest-gfn0/si_smear.inp new file mode 100644 index 0000000000..3d9d16d1f9 --- /dev/null +++ b/tests/xTB/regtest-gfn0/si_smear.inp @@ -0,0 +1,55 @@ +@SET NREP 1 +&FORCE_EVAL + STRESS_TENSOR ANALYTICAL + &DFT + &QS + METHOD xTB + &XTB + GFN_TYPE 0 + VDW_POTENTIAL DFTD3 + &END XTB + &END QS + &SCF + ADDED_MOS 100 + SCF_GUESS NONE + &SMEAR + ELECTRONIC_TEMPERATURE 1000 + METHOD FERMI_DIRAC + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 5.431 5.431 5.431 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + Si 0.000000 0.000000 0.000000 + Si 0.490000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + Si 0.000000 0.500000 0.500000 + Si 0.255000 0.250000 0.250000 + Si 0.250000 0.755000 0.750000 + Si 0.750000 0.250000 0.755000 + Si 0.750000 0.750000 0.255000 + &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL + +&GLOBAL + PRINT_LEVEL LOW + PROJECT Si + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.0001 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH T +&END DEBUG