-
Notifications
You must be signed in to change notification settings - Fork 1
/
minbas_wfn_analysis.F
567 lines (521 loc) · 29.2 KB
/
minbas_wfn_analysis.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
!--------------------------------------------------------------------------------------------------!
! 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 Calculate localized minimal basis and analyze wavefunctions
!> \par History
!> 12.2016 created [JGH]
!> \author JGH
! **************************************************************************************************
MODULE minbas_wfn_analysis
USE atomic_charges, ONLY: print_atomic_charges,&
print_bond_orders
USE atomic_kind_types, ONLY: atomic_kind_type
USE bibliography, ONLY: Lu2004,&
cite_reference
USE cell_types, ONLY: cell_type
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_api, ONLY: &
dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_dot, dbcsr_get_block_p, &
dbcsr_get_occupation, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, &
dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, &
dbcsr_type_symmetric
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
cp_dbcsr_plus_fm_fm_t,&
cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale
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_diag,&
cp_fm_release,&
cp_fm_to_fm,&
cp_fm_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
USE input_section_types, ONLY: section_get_ivals,&
section_vals_get,&
section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE iterate_matrix, ONLY: invert_Hotelling
USE kinds, ONLY: default_path_length,&
dp
USE message_passing, ONLY: mp_para_env_type
USE minbas_methods, ONLY: minbas_calculation
USE molden_utils, ONLY: write_mos_molden
USE mulliken, ONLY: compute_bond_order,&
mulliken_charges
USE parallel_gemm_api, ONLY: parallel_gemm
USE particle_list_types, ONLY: particle_list_type
USE particle_methods, ONLY: get_particle_set
USE particle_types, ONLY: particle_type
USE pw_env_types, ONLY: pw_env_get,&
pw_env_type
USE pw_pool_types, ONLY: pw_pool_type
USE pw_types, ONLY: pw_c1d_gs_type,&
pw_r3d_rs_type
USE qs_collocate_density, ONLY: calculate_wavefunction
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_kind_types, ONLY: qs_kind_type
USE qs_ks_types, ONLY: get_ks_env,&
qs_ks_env_type
USE qs_mo_methods, ONLY: make_basis_lowdin
USE qs_mo_types, ONLY: allocate_mo_set,&
deallocate_mo_set,&
get_mo_set,&
mo_set_type,&
set_mo_set
USE qs_subsys_types, ONLY: qs_subsys_get,&
qs_subsys_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'minbas_wfn_analysis'
PUBLIC :: minbas_analysis
! **************************************************************************************************
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param qs_env ...
!> \param input_section ...
!> \param unit_nr ...
! **************************************************************************************************
SUBROUTINE minbas_analysis(qs_env, input_section, unit_nr)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(section_vals_type), POINTER :: input_section
INTEGER, INTENT(IN) :: unit_nr
CHARACTER(len=*), PARAMETER :: routineN = 'minbas_analysis'
INTEGER :: handle, homo, i, ispin, nao, natom, &
nimages, nmao, nmo, nspin
INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: ecount
INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
LOGICAL :: do_bondorder, explicit, full_ortho, occeq
REAL(KIND=dp) :: alpha, amax, eps_filter, filter_eps, &
trace
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: border, fnorm, mcharge, prmao
REAL(KIND=dp), DIMENSION(:), POINTER :: occupation_numbers
TYPE(cp_blacs_env_type), POINTER :: blacs_env
TYPE(cp_fm_struct_type), POINTER :: fm_struct_a, fm_struct_b, fm_struct_c
TYPE(cp_fm_type) :: fm1, fm2, fm3, fm4
TYPE(cp_fm_type), POINTER :: fm_mos
TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef, pqmat, quambo, sqmat
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
TYPE(dbcsr_type) :: psmat, sinv, smao, smaox, spmat
TYPE(dbcsr_type), POINTER :: smat
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mbas
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
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(qs_ks_env_type), POINTER :: ks_env
TYPE(section_vals_type), POINTER :: molden_section
! only do MINBAS analysis if explicitly requested
CALL section_vals_get(input_section, explicit=explicit)
IF (.NOT. explicit) RETURN
! k-points?
CALL get_qs_env(qs_env, dft_control=dft_control)
nspin = dft_control%nspins
nimages = dft_control%nimages
IF (nimages > 1) THEN
IF (unit_nr > 0) THEN
WRITE (UNIT=unit_nr, FMT="(T2,A)") &
"K-Points: Localized Minimal Basis Analysis not available."
END IF
END IF
IF (nimages > 1) RETURN
CALL timeset(routineN, handle)
IF (unit_nr > 0) THEN
WRITE (unit_nr, '(/,T2,A)') '!-----------------------------------------------------------------------------!'
WRITE (UNIT=unit_nr, FMT="(T26,A)") "LOCALIZED MINIMAL BASIS ANALYSIS"
WRITE (UNIT=unit_nr, FMT="(T18,A)") "W.C. Lu et al, J. Chem. Phys. 120, 2629 (2004)"
WRITE (unit_nr, '(T2,A)') '!-----------------------------------------------------------------------------!'
END IF
CALL cite_reference(Lu2004)
! input options
CALL section_vals_val_get(input_section, "EPS_FILTER", r_val=eps_filter)
CALL section_vals_val_get(input_section, "FULL_ORTHOGONALIZATION", l_val=full_ortho)
CALL section_vals_val_get(input_section, "BOND_ORDER", l_val=do_bondorder)
! generate MAOs and QUAMBOs
CALL get_qs_env(qs_env, mos=mos)
NULLIFY (quambo, mao_coef)
CALL minbas_calculation(qs_env, mos, quambo, mao=mao_coef, iounit=unit_nr, &
full_ortho=full_ortho, eps_filter=eps_filter)
IF (ASSOCIATED(quambo)) THEN
CALL get_mo_set(mo_set=mos(1), nao=nao, nmo=nmo)
CALL get_qs_env(qs_env=qs_env, ks_env=ks_env)
CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, natom=natom)
CALL get_ks_env(ks_env=ks_env, particle_set=particle_set, dbcsr_dist=dbcsr_dist)
ALLOCATE (row_blk_sizes(natom), col_blk_sizes(natom))
CALL get_particle_set(particle_set, qs_kind_set, nsgf=row_blk_sizes)
CALL get_particle_set(particle_set, qs_kind_set, nmao=col_blk_sizes)
nmao = SUM(col_blk_sizes)
NULLIFY (pqmat, sqmat)
CALL dbcsr_allocate_matrix_set(sqmat, nspin)
CALL dbcsr_allocate_matrix_set(pqmat, nspin)
DO ispin = 1, nspin
ALLOCATE (sqmat(ispin)%matrix)
CALL dbcsr_create(matrix=sqmat(ispin)%matrix, &
name="SQMAT", dist=dbcsr_dist, matrix_type=dbcsr_type_symmetric, &
row_blk_size=col_blk_sizes, col_blk_size=col_blk_sizes, nze=0)
ALLOCATE (pqmat(ispin)%matrix)
CALL dbcsr_create(matrix=pqmat(ispin)%matrix, &
name="PQMAT", dist=dbcsr_dist, matrix_type=dbcsr_type_symmetric, &
row_blk_size=col_blk_sizes, col_blk_size=col_blk_sizes, nze=0)
END DO
DEALLOCATE (row_blk_sizes, col_blk_sizes)
! Start wfn analysis
IF (unit_nr > 0) THEN
WRITE (unit_nr, '(/,T2,A)') 'Localized Minimal Basis Wavefunction Analysis'
END IF
! localization of basis
DO ispin = 1, nspin
amax = dbcsr_get_occupation(quambo(ispin)%matrix)
IF (unit_nr > 0) THEN
WRITE (unit_nr, '(/,T2,A,I2,T69,F10.3,A2,/)') &
'Occupation of Basis Function Representation (Spin) ', ispin, amax*100._dp, ' %'
END IF
END DO
CALL get_qs_env(qs_env, matrix_s_kp=matrix_s)
CALL get_qs_env(qs_env=qs_env, para_env=para_env, blacs_env=blacs_env)
CALL cp_fm_struct_create(fm_struct_a, nrow_global=nao, ncol_global=nmao, &
para_env=para_env, context=blacs_env)
CALL cp_fm_create(fm1, fm_struct_a)
CALL cp_fm_struct_create(fm_struct_b, nrow_global=nmao, ncol_global=nmo, &
para_env=para_env, context=blacs_env)
CALL cp_fm_create(fm2, fm_struct_b)
CALL cp_fm_create(fm3, fm_struct_b)
CALL cp_fm_struct_create(fm_struct_c, nrow_global=nmo, ncol_global=nmo, &
para_env=para_env, context=blacs_env)
CALL cp_fm_create(fm4, fm_struct_c)
ALLOCATE (fnorm(nmo, nspin), ecount(natom, 3, nspin), prmao(natom, nspin))
ecount = 0
prmao = 0.0_dp
DO ispin = 1, nspin
CALL dbcsr_create(smao, name="S*QM", template=mao_coef(1)%matrix)
smat => matrix_s(1, 1)%matrix
CALL dbcsr_multiply("N", "N", 1.0_dp, smat, quambo(ispin)%matrix, 0.0_dp, smao)
! calculate atomic extend of basis
CALL pm_extend(quambo(ispin)%matrix, smao, ecount(:, :, ispin))
CALL dbcsr_create(sinv, name="QM*S*QM", template=sqmat(ispin)%matrix)
CALL dbcsr_multiply("T", "N", 1.0_dp, quambo(ispin)%matrix, smao, 0.0_dp, sqmat(ispin)%matrix)
! atomic MAO projection
CALL project_mao(mao_coef(ispin)%matrix, smao, sqmat(ispin)%matrix, prmao(:, ispin))
! invert overlap
CALL invert_Hotelling(sinv, sqmat(ispin)%matrix, 1.e-6_dp, silent=.TRUE.)
CALL dbcsr_create(smaox, name="S*QM*SINV", template=smao)
CALL dbcsr_multiply("N", "N", 1.0_dp, smao, sinv, 0.0_dp, smaox)
CALL copy_dbcsr_to_fm(smaox, fm1)
CALL get_mo_set(mos(ispin), mo_coeff=fm_mos, homo=homo)
CALL parallel_gemm("T", "N", nmao, nmo, nao, 1.0_dp, fm1, fm_mos, 0.0_dp, fm2)
CALL cp_dbcsr_sm_fm_multiply(sqmat(ispin)%matrix, fm2, fm3, nmo)
CALL parallel_gemm("T", "N", nmo, nmo, nmao, 1.0_dp, fm2, fm3, 0.0_dp, fm4)
CALL cp_fm_get_diag(fm4, fnorm(1:nmo, ispin))
! fm2 are the projected MOs (in MAO basis); orthogonalize the occupied subspace
CALL make_basis_lowdin(vmatrix=fm2, ncol=homo, matrix_s=sqmat(ispin)%matrix)
! pmat
CALL get_mo_set(mos(ispin), occupation_numbers=occupation_numbers, maxocc=alpha)
occeq = ALL(occupation_numbers(1:homo) == alpha)
CALL dbcsr_copy(pqmat(ispin)%matrix, sqmat(ispin)%matrix)
CALL dbcsr_set(pqmat(ispin)%matrix, 0.0_dp)
IF (occeq) THEN
CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=pqmat(ispin)%matrix, matrix_v=fm2, &
ncol=homo, alpha=alpha, keep_sparsity=.FALSE.)
ELSE
CALL cp_fm_to_fm(fm2, fm3)
CALL cp_fm_column_scale(fm3, occupation_numbers(1:homo))
alpha = 1.0_dp
CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=pqmat(ispin)%matrix, matrix_v=fm2, &
matrix_g=fm3, ncol=homo, alpha=alpha, keep_sparsity=.TRUE.)
END IF
CALL dbcsr_release(smao)
CALL dbcsr_release(smaox)
CALL dbcsr_release(sinv)
END DO
! Basis extension
CALL para_env%sum(ecount)
IF (unit_nr > 0) THEN
IF (nspin == 1) THEN
WRITE (unit_nr, '(T2,A,T20,A,T40,A,T60,A)') 'Ref. Atom', ' # > 0.100 ', ' # > 0.010 ', ' # > 0.001 '
DO i = 1, natom
WRITE (unit_nr, '(T2,I8,T20,I10,T40,I10,T60,I10)') i, ecount(i, 1:3, 1)
END DO
ELSE
WRITE (unit_nr, '(T2,A,T20,A,T40,A,T60,A)') 'Ref. Atom', ' # > 0.100 ', ' # > 0.010 ', ' # > 0.001 '
DO i = 1, natom
WRITE (unit_nr, '(T2,I8,T20,2I6,T40,2I6,T60,2I6)') &
i, ecount(i, 1, 1:2), ecount(i, 2, 1:2), ecount(i, 3, 1:2)
END DO
END IF
END IF
! MAO projection
CALL para_env%sum(prmao)
IF (unit_nr > 0) THEN
DO ispin = 1, nspin
WRITE (unit_nr, '(/,T2,A,I2)') 'Projection on same atom MAO orbitals: Spin ', ispin
DO i = 1, natom, 2
IF (i < natom) THEN
WRITE (unit_nr, '(T2,A,I8,T20,A,F10.6,T42,A,I8,T60,A,F10.6)') &
" Atom:", i, "Projection:", prmao(i, ispin), " Atom:", i + 1, "Projection:", prmao(i + 1, ispin)
ELSE
WRITE (unit_nr, '(T2,A,I8,T20,A,F10.6)') " Atom:", i, "Projection:", prmao(i, ispin)
END IF
END DO
END DO
END IF
! MO expansion completness
DO ispin = 1, nspin
CALL get_mo_set(mos(ispin), homo=homo, nmo=nmo)
IF (unit_nr > 0) THEN
WRITE (unit_nr, '(/,T2,A,I2)') 'MO expansion in Localized Minimal Basis: Spin ', ispin
WRITE (unit_nr, '(T64,A)') 'Occupied Orbitals'
WRITE (unit_nr, '(8F10.6)') fnorm(1:homo, ispin)
WRITE (unit_nr, '(T65,A)') 'Virtual Orbitals'
WRITE (unit_nr, '(8F10.6)') fnorm(homo + 1:nmo, ispin)
END IF
END DO
! Mulliken population
IF (unit_nr > 0) THEN
WRITE (unit_nr, '(/,T2,A)') 'Mulliken Population Analysis '
END IF
ALLOCATE (mcharge(natom, nspin))
DO ispin = 1, nspin
CALL dbcsr_dot(pqmat(ispin)%matrix, sqmat(ispin)%matrix, trace)
IF (unit_nr > 0) THEN
WRITE (unit_nr, '(T2,A,I2,T66,F15.4)') 'Number of Electrons: Trace(PS) Spin ', ispin, trace
END IF
CALL mulliken_charges(pqmat(ispin)%matrix, sqmat(ispin)%matrix, para_env, mcharge(:, ispin))
END DO
CALL print_atomic_charges(particle_set, qs_kind_set, unit_nr, "Minimal Basis Mulliken Charges", &
electronic_charges=mcharge)
! Mayer bond orders
IF (do_bondorder) THEN
ALLOCATE (border(natom, natom))
border = 0.0_dp
CALL dbcsr_create(psmat, name="PS", template=sqmat(1)%matrix, matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_create(spmat, name="SP", template=sqmat(1)%matrix, matrix_type=dbcsr_type_no_symmetry)
filter_eps = 1.e-6_dp
DO ispin = 1, nspin
CALL dbcsr_multiply("N", "N", 1.0_dp, pqmat(ispin)%matrix, sqmat(ispin)%matrix, 0.0_dp, psmat, &
filter_eps=filter_eps)
CALL dbcsr_multiply("N", "N", 1.0_dp, sqmat(ispin)%matrix, pqmat(ispin)%matrix, 0.0_dp, spmat, &
filter_eps=filter_eps)
CALL compute_bond_order(psmat, spmat, border)
END DO
CALL para_env%sum(border)
border = border*REAL(nspin, KIND=dp)
CALL dbcsr_release(psmat)
CALL dbcsr_release(spmat)
CALL print_bond_orders(particle_set, unit_nr, border)
DEALLOCATE (border)
END IF
! for printing purposes we now copy the QUAMBOs into MO format
ALLOCATE (mbas(nspin))
DO ispin = 1, nspin
CALL allocate_mo_set(mbas(ispin), nao, nmao, nmao, 0.0_dp, 1.0_dp, 0.0_dp)
CALL set_mo_set(mbas(ispin), homo=nmao)
ALLOCATE (mbas(ispin)%eigenvalues(nmao))
mbas(ispin)%eigenvalues = 0.0_dp
ALLOCATE (mbas(ispin)%occupation_numbers(nmao))
mbas(ispin)%occupation_numbers = 1.0_dp
CALL cp_fm_create(mbas(ispin)%mo_coeff, fm_struct_a)
CALL copy_dbcsr_to_fm(quambo(ispin)%matrix, mbas(ispin)%mo_coeff)
END DO
! Print basis functions: cube files
DO ispin = 1, nspin
CALL get_mo_set(mbas(ispin), mo_coeff=fm_mos)
CALL post_minbas_cubes(qs_env, input_section, fm_mos, ispin)
END DO
! Print basis functions: molden format
molden_section => section_vals_get_subs_vals(input_section, "MINBAS_MOLDEN")
CALL write_mos_molden(mbas, qs_kind_set, particle_set, molden_section)
DO ispin = 1, nspin
CALL deallocate_mo_set(mbas(ispin))
END DO
DEALLOCATE (mbas)
DEALLOCATE (fnorm, ecount, prmao, mcharge)
CALL cp_fm_release(fm1)
CALL cp_fm_release(fm2)
CALL cp_fm_release(fm3)
CALL cp_fm_release(fm4)
CALL cp_fm_struct_release(fm_struct_a)
CALL cp_fm_struct_release(fm_struct_b)
CALL cp_fm_struct_release(fm_struct_c)
! clean up
CALL dbcsr_deallocate_matrix_set(sqmat)
CALL dbcsr_deallocate_matrix_set(pqmat)
CALL dbcsr_deallocate_matrix_set(mao_coef)
CALL dbcsr_deallocate_matrix_set(quambo)
END IF
IF (unit_nr > 0) THEN
WRITE (unit_nr, '(/,T2,A)') &
'!--------------------------END OF MINBAS ANALYSIS-----------------------------!'
END IF
CALL timestop(handle)
END SUBROUTINE minbas_analysis
! **************************************************************************************************
!> \brief ...
!> \param quambo ...
!> \param smao ...
!> \param ecount ...
! **************************************************************************************************
SUBROUTINE pm_extend(quambo, smao, ecount)
TYPE(dbcsr_type) :: quambo, smao
INTEGER, DIMENSION(:, :), INTENT(INOUT) :: ecount
INTEGER :: iatom, jatom, n
LOGICAL :: found
REAL(KIND=dp) :: wij
REAL(KIND=dp), DIMENSION(:, :), POINTER :: qblock, sblock
TYPE(dbcsr_iterator_type) :: dbcsr_iter
CALL dbcsr_iterator_start(dbcsr_iter, quambo)
DO WHILE (dbcsr_iterator_blocks_left(dbcsr_iter))
CALL dbcsr_iterator_next_block(dbcsr_iter, iatom, jatom, qblock)
CALL dbcsr_get_block_p(matrix=smao, row=iatom, col=jatom, BLOCK=sblock, found=found)
IF (found) THEN
n = SIZE(qblock, 2)
wij = ABS(SUM(qblock*sblock))/REAL(n, KIND=dp)
IF (wij > 0.1_dp) THEN
ecount(jatom, 1) = ecount(jatom, 1) + 1
ELSEIF (wij > 0.01_dp) THEN
ecount(jatom, 2) = ecount(jatom, 2) + 1
ELSEIF (wij > 0.001_dp) THEN
ecount(jatom, 3) = ecount(jatom, 3) + 1
END IF
END IF
END DO
CALL dbcsr_iterator_stop(dbcsr_iter)
END SUBROUTINE pm_extend
! **************************************************************************************************
!> \brief ...
!> \param mao ...
!> \param smao ...
!> \param sovl ...
!> \param prmao ...
! **************************************************************************************************
SUBROUTINE project_mao(mao, smao, sovl, prmao)
TYPE(dbcsr_type) :: mao, smao, sovl
REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: prmao
INTEGER :: i, iatom, jatom, n
LOGICAL :: found
REAL(KIND=dp) :: wi
REAL(KIND=dp), DIMENSION(:, :), POINTER :: qblock, sblock, so
TYPE(dbcsr_iterator_type) :: dbcsr_iter
CALL dbcsr_iterator_start(dbcsr_iter, mao)
DO WHILE (dbcsr_iterator_blocks_left(dbcsr_iter))
CALL dbcsr_iterator_next_block(dbcsr_iter, iatom, jatom, qblock)
CPASSERT(iatom == jatom)
CALL dbcsr_get_block_p(matrix=smao, row=iatom, col=jatom, BLOCK=sblock, found=found)
IF (found) THEN
CALL dbcsr_get_block_p(matrix=sovl, row=iatom, col=jatom, BLOCK=so, found=found)
n = SIZE(qblock, 2)
DO i = 1, n
wi = SUM(qblock(:, i)*sblock(:, i))
prmao(iatom) = prmao(iatom) + wi/so(i, i)
END DO
END IF
END DO
CALL dbcsr_iterator_stop(dbcsr_iter)
END SUBROUTINE project_mao
! **************************************************************************************************
!> \brief Computes and prints the Cube Files for the minimal basis set
!> \param qs_env ...
!> \param print_section ...
!> \param minbas_coeff ...
!> \param ispin ...
! **************************************************************************************************
SUBROUTINE post_minbas_cubes(qs_env, print_section, minbas_coeff, ispin)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(section_vals_type), POINTER :: print_section
TYPE(cp_fm_type), INTENT(IN) :: minbas_coeff
INTEGER, INTENT(IN) :: ispin
CHARACTER(LEN=default_path_length) :: filename, title
INTEGER :: i, i_rep, ivec, iw, j, n_rep, natom
INTEGER, DIMENSION(:), POINTER :: blk_sizes, first_bas, ilist, stride
LOGICAL :: explicit, mpi_io
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cell_type), POINTER :: cell
TYPE(cp_logger_type), POINTER :: logger
TYPE(dft_control_type), POINTER :: dft_control
TYPE(particle_list_type), POINTER :: particles
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(pw_c1d_gs_type) :: wf_g
TYPE(pw_env_type), POINTER :: pw_env
TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
TYPE(pw_r3d_rs_type) :: wf_r
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(qs_subsys_type), POINTER :: subsys
TYPE(section_vals_type), POINTER :: minbas_section
minbas_section => section_vals_get_subs_vals(print_section, "MINBAS_CUBE")
CALL section_vals_get(minbas_section, explicit=explicit)
IF (.NOT. explicit) RETURN
logger => cp_get_default_logger()
stride => section_get_ivals(print_section, "MINBAS_CUBE%STRIDE")
CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
subsys=subsys, cell=cell, particle_set=particle_set, pw_env=pw_env, dft_control=dft_control)
CALL qs_subsys_get(subsys, particles=particles)
CALL get_qs_env(qs_env=qs_env, natom=natom)
ALLOCATE (blk_sizes(natom), first_bas(0:natom))
CALL get_particle_set(particle_set, qs_kind_set, nmao=blk_sizes)
first_bas(0) = 0
DO i = 1, natom
first_bas(i) = first_bas(i - 1) + blk_sizes(i)
END DO
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
CALL auxbas_pw_pool%create_pw(wf_r)
CALL auxbas_pw_pool%create_pw(wf_g)
! loop over list of atoms
CALL section_vals_val_get(minbas_section, "ATOM_LIST", n_rep_val=n_rep)
IF (n_rep == 0) THEN
DO i = 1, natom
DO ivec = first_bas(i - 1) + 1, first_bas(i)
WRITE (filename, '(a4,I5.5,a1,I1.1)') "MINBAS_", ivec, "_", ispin
WRITE (title, *) "MINIMAL BASIS ", ivec, " atom ", i, " spin ", ispin
mpi_io = .TRUE.
iw = cp_print_key_unit_nr(logger, print_section, "MINBAS_CUBE", extension=".cube", &
middle_name=TRIM(filename), file_position="REWIND", log_filename=.FALSE., &
mpi_io=mpi_io)
CALL calculate_wavefunction(minbas_coeff, ivec, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
cell, dft_control, particle_set, pw_env)
CALL cp_pw_to_cube(wf_r, iw, title, particles=particles, stride=stride, mpi_io=mpi_io)
CALL cp_print_key_finished_output(iw, logger, print_section, "MINBAS_CUBE", mpi_io=mpi_io)
END DO
END DO
ELSE
DO i_rep = 1, n_rep
CALL section_vals_val_get(minbas_section, "ATOM_LIST", i_rep_val=i_rep, i_vals=ilist)
DO i = 1, SIZE(ilist, 1)
j = ilist(i)
DO ivec = first_bas(j - 1) + 1, first_bas(j)
WRITE (filename, '(a4,I5.5,a1,I1.1)') "MINBAS_", ivec, "_", ispin
WRITE (title, *) "MINIMAL BASIS ", ivec, " atom ", j, " spin ", ispin
mpi_io = .TRUE.
iw = cp_print_key_unit_nr(logger, print_section, "MINBAS_CUBE", extension=".cube", &
middle_name=TRIM(filename), file_position="REWIND", log_filename=.FALSE., &
mpi_io=mpi_io)
CALL calculate_wavefunction(minbas_coeff, ivec, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
cell, dft_control, particle_set, pw_env)
CALL cp_pw_to_cube(wf_r, iw, title, particles=particles, stride=stride, mpi_io=mpi_io)
CALL cp_print_key_finished_output(iw, logger, print_section, "MINBAS_CUBE", mpi_io=mpi_io)
END DO
END DO
END DO
END IF
DEALLOCATE (blk_sizes, first_bas)
CALL auxbas_pw_pool%give_back_pw(wf_r)
CALL auxbas_pw_pool%give_back_pw(wf_g)
END SUBROUTINE post_minbas_cubes
END MODULE minbas_wfn_analysis