-
Notifications
You must be signed in to change notification settings - Fork 1
/
bsse.F
635 lines (575 loc) · 29 KB
/
bsse.F
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Module to perform a counterpoise correction (BSSE)
!> \par History
!> 6.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
MODULE bsse
USE atomic_kind_types, ONLY: get_atomic_kind
USE cell_types, ONLY: cell_type
USE cp2k_info, ONLY: write_restart_header
USE cp_external_control, ONLY: external_control
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_output_handling, ONLY: cp_add_iter_level,&
cp_iterate,&
cp_print_key_finished_output,&
cp_print_key_unit_nr,&
cp_rm_iter_level
USE cp_subsys_methods, ONLY: create_small_subsys
USE cp_subsys_types, ONLY: cp_subsys_get,&
cp_subsys_release,&
cp_subsys_type
USE force_env_types, ONLY: force_env_get,&
force_env_type
USE global_types, ONLY: global_environment_type
USE input_constants, ONLY: do_qs
USE input_section_types, ONLY: section_vals_get,&
section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get,&
section_vals_val_set,&
section_vals_write
USE kinds, ONLY: default_string_length,&
dp
USE memory_utilities, ONLY: reallocate
USE message_passing, ONLY: mp_para_env_type
USE particle_list_types, ONLY: particle_list_type
USE qs_energy, ONLY: qs_energies
USE qs_energy_types, ONLY: qs_energy_type
USE qs_environment, ONLY: qs_init
USE qs_environment_types, ONLY: get_qs_env,&
qs_env_create,&
qs_env_release,&
qs_environment_type
USE string_utilities, ONLY: compress
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'bsse'
PUBLIC :: do_bsse_calculation
CONTAINS
! **************************************************************************************************
!> \brief Perform an COUNTERPOISE CORRECTION (BSSE)
!> For a 2-body system the correction scheme can be represented as:
!>
!> E_{AB}^{2} = E_{AB}(AB) - E_A(AB) - E_B(AB) [BSSE-corrected interaction energy]
!> E_{AB}^{2,uncorr} = E_{AB}(AB) - E_A(A) - E_B(B)
!> E_{AB}^{CP} = E_{AB}(AB) + [ E_A(A) - E_A(AB) ] + [ E_B(B) - E_B(AB) ]
!> [CP-corrected total energy of AB]
!> \param force_env ...
!> \param globenv ...
!> \par History
!> 06.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE do_bsse_calculation(force_env, globenv)
TYPE(force_env_type), POINTER :: force_env
TYPE(global_environment_type), POINTER :: globenv
INTEGER :: i, istart, k, num_of_conf, Num_of_Frag
INTEGER, DIMENSION(:, :), POINTER :: conf
LOGICAL :: explicit, should_stop
REAL(KIND=dp), DIMENSION(:), POINTER :: Em
TYPE(cp_logger_type), POINTER :: logger
TYPE(section_vals_type), POINTER :: bsse_section, fragment_energies_section, &
n_frags, root_section
NULLIFY (bsse_section, n_frags, Em, conf)
logger => cp_get_default_logger()
root_section => force_env%root_section
bsse_section => section_vals_get_subs_vals(force_env%force_env_section, "BSSE")
n_frags => section_vals_get_subs_vals(bsse_section, "FRAGMENT")
CALL section_vals_get(n_frags, n_repetition=Num_of_Frag)
! Number of configurations
num_of_conf = 0
DO k = 1, Num_of_frag
num_of_conf = num_of_conf + FACT(Num_of_frag)/(FACT(k)*FACT(Num_of_frag - k))
END DO
ALLOCATE (conf(num_of_conf, Num_of_frag))
ALLOCATE (Em(num_of_conf))
CALL gen_Nbody_conf(Num_of_frag, conf)
should_stop = .FALSE.
istart = 0
fragment_energies_section => section_vals_get_subs_vals(bsse_section, "FRAGMENT_ENERGIES")
CALL section_vals_get(fragment_energies_section, explicit=explicit)
IF (explicit) THEN
CALL section_vals_val_get(fragment_energies_section, "_DEFAULT_KEYWORD_", n_rep_val=istart)
DO i = 1, istart
CALL section_vals_val_get(fragment_energies_section, "_DEFAULT_KEYWORD_", r_val=Em(i), &
i_rep_val=i)
END DO
END IF
! Setup the iteration level for BSSE
CALL cp_add_iter_level(logger%iter_info, "BSSE")
CALL cp_iterate(logger%iter_info, last=.FALSE., iter_nr=istart)
! Evaluating the energy of the N-body cluster terms
DO i = istart + 1, num_of_conf
CALL cp_iterate(logger%iter_info, last=(i == num_of_conf), iter_nr=i)
CALL eval_bsse_energy(conf(i, :), Em(i), force_env, n_frags, &
root_section, globenv, should_stop)
IF (should_stop) EXIT
! If no signal was received in the inner loop let's check also at this stage
CALL external_control(should_stop, "BSSE", globenv=globenv)
IF (should_stop) EXIT
! Dump Restart info only if the calculation of the energy of a configuration
! ended nicely..
CALL section_vals_val_set(fragment_energies_section, "_DEFAULT_KEYWORD_", r_val=Em(i), &
i_rep_val=i)
CALL write_bsse_restart(bsse_section, root_section)
END DO
IF (.NOT. should_stop) CALL dump_bsse_results(conf, Em, num_of_frag, bsse_section)
CALL cp_rm_iter_level(logger%iter_info, "BSSE")
DEALLOCATE (Em)
DEALLOCATE (conf)
END SUBROUTINE do_bsse_calculation
! **************************************************************************************************
!> \brief Evaluate the N-body energy contribution to the BSSE evaluation
!> \param conf ...
!> \param Em ...
!> \param force_env ...
!> \param n_frags ...
!> \param root_section ...
!> \param globenv ...
!> \param should_stop ...
!> \par History
!> 07.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE eval_bsse_energy(conf, Em, force_env, n_frags, root_section, &
globenv, should_stop)
INTEGER, DIMENSION(:), INTENT(IN) :: conf
REAL(KIND=dp), INTENT(OUT) :: Em
TYPE(force_env_type), POINTER :: force_env
TYPE(section_vals_type), POINTER :: n_frags, root_section
TYPE(global_environment_type), POINTER :: globenv
LOGICAL, INTENT(OUT) :: should_stop
INTEGER :: i, j, k, Num_of_sub_conf, Num_of_sub_frag
INTEGER, DIMENSION(:, :), POINTER :: conf_loc
REAL(KIND=dp) :: my_energy
REAL(KIND=dp), DIMENSION(:), POINTER :: Em_loc
NULLIFY (conf_loc, Em_loc)
should_stop = .FALSE.
! Count the number of subconfiguration to evaluate..
Num_of_sub_frag = COUNT(conf == 1)
Num_of_sub_conf = 0
IF (Num_of_sub_frag == 1) THEN
CALL eval_bsse_energy_low(force_env, conf, conf, n_frags, root_section, globenv, Em)
ELSE
my_energy = 0.0_dp
DO k = 1, Num_of_sub_frag
Num_of_sub_conf = Num_of_sub_conf + &
FACT(Num_of_sub_frag)/(FACT(k)*FACT(Num_of_sub_frag - k))
END DO
ALLOCATE (conf_loc(Num_of_sub_conf, Num_of_sub_frag))
ALLOCATE (Em_loc(Num_of_sub_conf))
Em_loc = 0.0_dp
CALL gen_Nbody_conf(Num_of_sub_frag, conf_loc)
CALL make_plan_conf(conf, conf_loc)
DO i = 1, Num_of_sub_conf
CALL eval_bsse_energy_low(force_env, conf, conf_loc(i, :), n_frags, &
root_section, globenv, Em_loc(i))
CALL external_control(should_stop, "BSSE", globenv=globenv)
IF (should_stop) EXIT
END DO
! Energy
k = COUNT(conf == 1)
DO i = 1, Num_of_sub_conf
j = COUNT(conf_loc(i, :) == 1)
my_energy = my_energy + (-1.0_dp)**(k + j)*Em_loc(i)
END DO
Em = my_energy
DEALLOCATE (Em_loc)
DEALLOCATE (conf_loc)
END IF
END SUBROUTINE eval_bsse_energy
! **************************************************************************************************
!> \brief Evaluate the N-body energy contribution to the BSSE evaluation
!> \param force_env ...
!> \param conf ...
!> \param conf_loc ...
!> \param n_frags ...
!> \param root_section ...
!> \param globenv ...
!> \param energy ...
!> \par History
!> 07.2005 created [tlaino]
!> 2014/09/17 made atom list to be read from repeated occurrence of LIST [LTong]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE eval_bsse_energy_low(force_env, conf, conf_loc, n_frags, &
root_section, globenv, energy)
TYPE(force_env_type), POINTER :: force_env
INTEGER, DIMENSION(:), INTENT(IN) :: conf, conf_loc
TYPE(section_vals_type), POINTER :: n_frags, root_section
TYPE(global_environment_type), POINTER :: globenv
REAL(KIND=dp), INTENT(OUT) :: energy
CHARACTER(LEN=default_string_length) :: name
CHARACTER(len=default_string_length), &
DIMENSION(:), POINTER :: atom_type
INTEGER :: i, ir, isize, j, k, method_name_id, &
my_targ, n_rep, num_of_frag, old_size, &
present_charge, present_multpl
INTEGER, DIMENSION(:), POINTER :: atom_index, atom_list, my_conf, tmplist
TYPE(cell_type), POINTER :: cell
TYPE(cp_subsys_type), POINTER :: subsys
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(particle_list_type), POINTER :: particles
TYPE(section_vals_type), POINTER :: bsse_section, dft_section, &
force_env_section, subsys_section
CALL section_vals_get(n_frags, n_repetition=num_of_frag)
CPASSERT(SIZE(conf) == num_of_frag)
NULLIFY (subsys, particles, para_env, cell, atom_index, atom_type, tmplist, &
force_env_section)
CALL force_env_get(force_env, force_env_section=force_env_section)
CALL section_vals_val_get(force_env_section, "METHOD", i_val=method_name_id)
bsse_section => section_vals_get_subs_vals(force_env_section, "BSSE")
subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
dft_section => section_vals_get_subs_vals(force_env_section, "DFT")
ALLOCATE (my_conf(SIZE(conf)))
my_conf = conf
CALL force_env_get(force_env=force_env, subsys=subsys, para_env=para_env, &
cell=cell)
CALL cp_subsys_get(subsys, particles=particles)
isize = 0
ALLOCATE (atom_index(isize))
DO i = 1, num_of_frag
IF (conf(i) == 1) THEN
!
! Get the list of atoms creating the present fragment
!
old_size = isize
CALL section_vals_val_get(n_frags, "LIST", i_rep_section=i, n_rep_val=n_rep)
IF (n_rep /= 0) THEN
DO ir = 1, n_rep
CALL section_vals_val_get(n_frags, "LIST", i_rep_section=i, i_rep_val=ir, i_vals=tmplist)
CALL reallocate(atom_index, 1, isize + SIZE(tmplist))
atom_index(isize + 1:isize + SIZE(tmplist)) = tmplist
isize = SIZE(atom_index)
END DO
END IF
my_conf(i) = isize - old_size
CPASSERT(conf(i) /= 0)
END IF
END DO
CALL conf_info_setup(present_charge, present_multpl, conf, conf_loc, bsse_section, &
dft_section)
!
! Get names and modify the ghost ones
!
ALLOCATE (atom_type(isize))
DO j = 1, isize
my_targ = atom_index(j)
DO k = 1, SIZE(particles%els)
CALL get_atomic_kind(particles%els(k)%atomic_kind, atom_list=atom_list, name=name)
IF (ANY(atom_list == my_targ)) EXIT
END DO
atom_type(j) = name
END DO
DO i = 1, SIZE(conf_loc)
IF (my_conf(i) /= 0 .AND. conf_loc(i) == 0) THEN
DO j = SUM(my_conf(1:i - 1)) + 1, SUM(my_conf(1:i))
atom_type(j) = TRIM(atom_type(j))//"_ghost"
END DO
END IF
END DO
CALL dump_bsse_info(atom_index, atom_type, conf, conf_loc, bsse_section, &
present_charge, present_multpl)
!
! Let's start setting up environments and calculations
!
energy = 0.0_dp
IF (method_name_id == do_qs) THEN
BLOCK
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(qs_energy_type), POINTER :: qs_energy
TYPE(cp_subsys_type), POINTER :: subsys_loc
NULLIFY (subsys_loc)
CALL create_small_subsys(subsys_loc, big_subsys=subsys, &
small_para_env=para_env, small_cell=cell, sub_atom_index=atom_index, &
sub_atom_kind_name=atom_type, para_env=para_env, &
force_env_section=force_env_section, subsys_section=subsys_section)
ALLOCATE (qs_env)
CALL qs_env_create(qs_env, globenv)
CALL qs_init(qs_env, para_env, root_section, globenv=globenv, cp_subsys=subsys_loc, &
force_env_section=force_env_section, subsys_section=subsys_section, &
use_motion_section=.FALSE.)
CALL cp_subsys_release(subsys_loc)
!
! Evaluate Energy
!
CALL qs_energies(qs_env)
CALL get_qs_env(qs_env, energy=qs_energy)
energy = qs_energy%total
CALL qs_env_release(qs_env)
DEALLOCATE (qs_env)
END BLOCK
ELSE
CPABORT("")
END IF
DEALLOCATE (atom_index)
DEALLOCATE (atom_type)
DEALLOCATE (my_conf)
END SUBROUTINE eval_bsse_energy_low
! **************************************************************************************************
!> \brief Dumps bsse information (configuration fragment)
!> \param atom_index ...
!> \param atom_type ...
!> \param conf ...
!> \param conf_loc ...
!> \param bsse_section ...
!> \param present_charge ...
!> \param present_multpl ...
!> \par History
!> 07.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE dump_bsse_info(atom_index, atom_type, conf, conf_loc, bsse_section, &
present_charge, present_multpl)
INTEGER, DIMENSION(:), POINTER :: atom_index
CHARACTER(len=default_string_length), &
DIMENSION(:), POINTER :: atom_type
INTEGER, DIMENSION(:), INTENT(IN) :: conf, conf_loc
TYPE(section_vals_type), POINTER :: bsse_section
INTEGER, INTENT(IN) :: present_charge, present_multpl
INTEGER :: i, istat, iw
CHARACTER(len=20*SIZE(conf)) :: conf_loc_s, conf_s
TYPE(cp_logger_type), POINTER :: logger
NULLIFY (logger)
logger => cp_get_default_logger()
iw = cp_print_key_unit_nr(logger, bsse_section, "PRINT%PROGRAM_RUN_INFO", &
extension=".log")
IF (iw > 0) THEN
WRITE (conf_s, fmt="(1000I0)", iostat=istat) conf;
IF (istat .NE. 0) conf_s = "exceeded"
CALL compress(conf_s, full=.TRUE.)
WRITE (conf_loc_s, fmt="(1000I0)", iostat=istat) conf_loc;
IF (istat .NE. 0) conf_loc_s = "exceeded"
CALL compress(conf_loc_s, full=.TRUE.)
WRITE (UNIT=iw, FMT="(/,T2,A)") REPEAT("-", 79)
WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-"
WRITE (UNIT=iw, FMT="(T2,A,T5,A,T30,A,T55,A,T80,A)") &
"-", "BSSE CALCULATION", "FRAGMENT CONF: "//TRIM(conf_s), "FRAGMENT SUBCONF: "//TRIM(conf_loc_s), "-"
WRITE (UNIT=iw, FMT="(T2,A,T30,A,I6,T55,A,I6,T80,A)") "-", "CHARGE =", present_charge, "MULTIPLICITY =", &
present_multpl, "-"
WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-"
WRITE (UNIT=iw, FMT="(T2,A,T20,A,T60,A,T80,A)") "-", "ATOM INDEX", "ATOM NAME", "-"
WRITE (UNIT=iw, FMT="(T2,A,T20,A,T60,A,T80,A)") "-", "----------", "---------", "-"
DO i = 1, SIZE(atom_index)
WRITE (UNIT=iw, FMT="(T2,A,T20,I6,T61,A,T80,A)") "-", atom_index(i), TRIM(atom_type(i)), "-"
END DO
WRITE (UNIT=iw, FMT="(T2,A)") REPEAT("-", 79)
CALL cp_print_key_finished_output(iw, logger, bsse_section, &
"PRINT%PROGRAM_RUN_INFO")
END IF
END SUBROUTINE dump_bsse_info
! **************************************************************************************************
!> \brief Read modified parameters for configurations
!> \param present_charge ...
!> \param present_multpl ...
!> \param conf ...
!> \param conf_loc ...
!> \param bsse_section ...
!> \param dft_section ...
!> \par History
!> 09.2007 created [tlaino]
!> \author Teodoro Laino - University of Zurich
! **************************************************************************************************
SUBROUTINE conf_info_setup(present_charge, present_multpl, conf, conf_loc, &
bsse_section, dft_section)
INTEGER, INTENT(OUT) :: present_charge, present_multpl
INTEGER, DIMENSION(:), INTENT(IN) :: conf, conf_loc
TYPE(section_vals_type), POINTER :: bsse_section, dft_section
INTEGER :: i, nconf
INTEGER, DIMENSION(:), POINTER :: glb_conf, sub_conf
LOGICAL :: explicit
TYPE(section_vals_type), POINTER :: configurations
present_charge = 0
present_multpl = 0
NULLIFY (configurations, glb_conf, sub_conf)
! Loop over all configurations to pick up the right one
configurations => section_vals_get_subs_vals(bsse_section, "CONFIGURATION")
CALL section_vals_get(configurations, explicit=explicit, n_repetition=nconf)
IF (explicit) THEN
DO i = 1, nconf
CALL section_vals_val_get(configurations, "GLB_CONF", i_rep_section=i, i_vals=glb_conf)
IF (SIZE(glb_conf) /= SIZE(conf)) &
CALL cp_abort(__LOCATION__, &
"GLB_CONF requires a binary description of the configuration. Number of integer "// &
"different from the number of fragments defined!")
CALL section_vals_val_get(configurations, "SUB_CONF", i_rep_section=i, i_vals=sub_conf)
IF (SIZE(sub_conf) /= SIZE(conf)) &
CALL cp_abort(__LOCATION__, &
"SUB_CONF requires a binary description of the configuration. Number of integer "// &
"different from the number of fragments defined!")
IF (ALL(conf == glb_conf) .AND. ALL(conf_loc == sub_conf)) THEN
CALL section_vals_val_get(configurations, "CHARGE", i_rep_section=i, &
i_val=present_charge)
CALL section_vals_val_get(configurations, "MULTIPLICITY", i_rep_section=i, &
i_val=present_multpl)
END IF
END DO
END IF
! Setup parameter for this configuration
CALL section_vals_val_set(dft_section, "CHARGE", i_val=present_charge)
CALL section_vals_val_set(dft_section, "MULTIPLICITY", i_val=present_multpl)
END SUBROUTINE conf_info_setup
! **************************************************************************************************
!> \brief Dumps results
!> \param conf ...
!> \param Em ...
!> \param num_of_frag ...
!> \param bsse_section ...
!> \par History
!> 09.2007 created [tlaino]
!> \author Teodoro Laino - University of Zurich
! **************************************************************************************************
SUBROUTINE dump_bsse_results(conf, Em, num_of_frag, bsse_section)
INTEGER, DIMENSION(:, :), INTENT(IN) :: conf
REAL(KIND=dp), DIMENSION(:), POINTER :: Em
INTEGER, INTENT(IN) :: num_of_frag
TYPE(section_vals_type), POINTER :: bsse_section
INTEGER :: i, iw
TYPE(cp_logger_type), POINTER :: logger
NULLIFY (logger)
logger => cp_get_default_logger()
iw = cp_print_key_unit_nr(logger, bsse_section, "PRINT%PROGRAM_RUN_INFO", &
extension=".log")
IF (iw > 0) THEN
WRITE (UNIT=iw, FMT="(/,T2,A)") REPEAT("-", 79)
WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-"
WRITE (UNIT=iw, FMT="(T2,A,T36,A,T80,A)") &
"-", "BSSE RESULTS", "-"
WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-"
WRITE (UNIT=iw, FMT="(T2,A,T20,A,F16.6,T80,A)") "-", "CP-corrected Total energy:", SUM(Em), "-"
WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-"
DO i = 1, SIZE(conf, 1)
IF (i .GT. 1) THEN
IF (SUM(conf(i - 1, :)) == 1 .AND. SUM(conf(i, :)) /= 1) THEN
WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-"
END IF
END IF
WRITE (UNIT=iw, FMT="(T2,A,T24,I3,A,F16.6,T80,A)") "-", SUM(conf(i, :)), "-body contribution:", Em(i), "-"
END DO
WRITE (UNIT=iw, FMT="(T2,A,T20,A,F16.6,T80,A)") "-", "BSSE-free interaction energy:", SUM(Em(Num_of_frag + 1:)), "-"
WRITE (UNIT=iw, FMT="(T2,A)") REPEAT("-", 79)
END IF
CALL cp_print_key_finished_output(iw, logger, bsse_section, &
"PRINT%PROGRAM_RUN_INFO")
END SUBROUTINE dump_bsse_results
! **************************************************************************************************
!> \brief generate the N-body configuration for the N-body BSSE evaluation
!> \param Num_of_frag ...
!> \param conf ...
!> \par History
!> 07.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE gen_Nbody_conf(Num_of_frag, conf)
INTEGER, INTENT(IN) :: Num_of_frag
INTEGER, DIMENSION(:, :), POINTER :: conf
INTEGER :: k, my_ind
my_ind = 0
!
! Set up the N-body configurations
!
conf = 0
DO k = 1, Num_of_frag
CALL build_Nbody_conf(1, Num_of_frag, conf, k, my_ind)
END DO
END SUBROUTINE gen_Nbody_conf
! **************************************************************************************************
!> \brief ...
!> \param ldown ...
!> \param lup ...
!> \param conf ...
!> \param k ...
!> \param my_ind ...
! **************************************************************************************************
RECURSIVE SUBROUTINE build_Nbody_conf(ldown, lup, conf, k, my_ind)
INTEGER, INTENT(IN) :: ldown, lup
INTEGER, DIMENSION(:, :), POINTER :: conf
INTEGER, INTENT(IN) :: k
INTEGER, INTENT(INOUT) :: my_ind
INTEGER :: i, kloc, my_ind0
kloc = k - 1
my_ind0 = my_ind
IF (kloc /= 0) THEN
DO i = ldown, lup
CALL build_Nbody_conf(i + 1, lup, conf, kloc, my_ind)
conf(my_ind0 + 1:my_ind, i) = 1
my_ind0 = my_ind
END DO
ELSE
DO i = ldown, lup
my_ind = my_ind + 1
conf(my_ind, i) = 1
END DO
END IF
END SUBROUTINE build_Nbody_conf
! **************************************************************************************************
!> \brief ...
!> \param num ...
!> \return ...
! **************************************************************************************************
RECURSIVE FUNCTION FACT(num) RESULT(my_fact)
INTEGER, INTENT(IN) :: num
INTEGER :: my_fact
IF (num <= 1) THEN
my_fact = 1
ELSE
my_fact = num*FACT(num - 1)
END IF
END FUNCTION FACT
! **************************************************************************************************
!> \brief ...
!> \param main_conf ...
!> \param conf ...
! **************************************************************************************************
SUBROUTINE make_plan_conf(main_conf, conf)
INTEGER, DIMENSION(:), INTENT(IN) :: main_conf
INTEGER, DIMENSION(:, :), POINTER :: conf
INTEGER :: i, ind
INTEGER, DIMENSION(:, :), POINTER :: tmp_conf
ALLOCATE (tmp_conf(SIZE(conf, 1), SIZE(main_conf)))
tmp_conf = 0
ind = 0
DO i = 1, SIZE(main_conf)
IF (main_conf(i) /= 0) THEN
ind = ind + 1
tmp_conf(:, i) = conf(:, ind)
END IF
END DO
DEALLOCATE (conf)
ALLOCATE (conf(SIZE(tmp_conf, 1), SIZE(tmp_conf, 2)))
conf = tmp_conf
DEALLOCATE (tmp_conf)
END SUBROUTINE make_plan_conf
! **************************************************************************************************
!> \brief Writes restart for BSSE calculations
!> \param bsse_section ...
!> \param root_section ...
!> \par History
!> 01.2008 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE write_bsse_restart(bsse_section, root_section)
TYPE(section_vals_type), POINTER :: bsse_section, root_section
INTEGER :: ires
TYPE(cp_logger_type), POINTER :: logger
logger => cp_get_default_logger()
ires = cp_print_key_unit_nr(logger, bsse_section, "PRINT%RESTART", &
extension=".restart", do_backup=.FALSE., file_position="REWIND")
IF (ires > 0) THEN
CALL write_restart_header(ires)
CALL section_vals_write(root_section, unit_nr=ires, hide_root=.TRUE.)
END IF
CALL cp_print_key_finished_output(ires, logger, bsse_section, &
"PRINT%RESTART")
END SUBROUTINE write_bsse_restart
END MODULE bsse