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qs_dcdr_utils.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Calculate the derivatives of the MO coefficients wrt nuclear coordinates
10!> \author Sandra Luber, Edward Ditler
11! **************************************************************************************************
12
13MODULE qs_dcdr_utils
14!#include "./common/cp_common_uses.f90"
15 USE cell_types, ONLY: cell_type,&
16 get_cell
17 USE cp_control_types, ONLY: dft_control_type
18 USE cp_dbcsr_api, ONLY: dbcsr_copy,&
19 dbcsr_create,&
20 dbcsr_init_p,&
21 dbcsr_p_type,&
22 dbcsr_set,&
23 dbcsr_type,&
24 dbcsr_type_no_symmetry,&
25 dbcsr_type_symmetric
26 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
27 USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,&
28 dbcsr_allocate_matrix_set,&
29 dbcsr_deallocate_matrix_set
30 USE cp_files, ONLY: close_file,&
31 open_file
32 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
33 cp_fm_struct_release
34 USE cp_fm_types, ONLY: cp_fm_create,&
35 cp_fm_get_info,&
36 cp_fm_get_submatrix,&
37 cp_fm_release,&
38 cp_fm_set_all,&
39 cp_fm_set_submatrix,&
40 cp_fm_to_fm,&
41 cp_fm_type
42 USE cp_log_handling, ONLY: cp_get_default_logger,&
43 cp_logger_get_default_io_unit,&
44 cp_logger_type,&
45 cp_to_string
46 USE cp_output_handling, ONLY: cp_p_file,&
47 cp_print_key_finished_output,&
48 cp_print_key_generate_filename,&
49 cp_print_key_should_output,&
50 cp_print_key_unit_nr
51 USE cp_result_methods, ONLY: get_results
52 USE cp_result_types, ONLY: cp_result_type
53 USE input_constants, ONLY: current_orb_center_wannier,&
54 use_mom_ref_user
55 USE input_section_types, ONLY: section_vals_get_subs_vals,&
56 section_vals_type,&
57 section_vals_val_get
58 USE kinds, ONLY: default_path_length,&
59 default_string_length,&
60 dp
61 USE memory_utilities, ONLY: reallocate
62 USE message_passing, ONLY: mp_para_env_type
63 USE molecule_types, ONLY: molecule_type
64 USE moments_utils, ONLY: get_reference_point
65 USE parallel_gemm_api, ONLY: parallel_gemm
66 USE particle_types, ONLY: particle_type
67 USE qs_environment_types, ONLY: get_qs_env,&
68 qs_environment_type
69 USE qs_kinetic, ONLY: build_kinetic_matrix
70 USE qs_ks_types, ONLY: qs_ks_env_type
71 USE qs_linres_types, ONLY: dcdr_env_type,&
72 linres_control_type
73 USE qs_loc_types, ONLY: get_qs_loc_env,&
74 localized_wfn_control_type,&
75 qs_loc_env_type
76 USE qs_mo_types, ONLY: get_mo_set,&
77 mo_set_type
78 USE qs_moments, ONLY: build_local_moment_matrix
79 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
80 USE qs_overlap, ONLY: build_overlap_matrix
81 USE string_utilities, ONLY: xstring
82#include "./base/base_uses.f90"
83
84 IMPLICIT NONE
85
86 PRIVATE
87 PUBLIC :: dcdr_env_cleanup, dcdr_env_init, dcdr_print, &
88 get_loc_setting, shift_wannier_into_cell, &
89 dcdr_write_restart, dcdr_read_restart, &
90 multiply_localization
91
92 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dcdr_utils'
93
94 REAL(dp), DIMENSION(3, 3, 3), PARAMETER :: Levi_Civita = reshape((/ &
95 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, -1.0_dp, 0.0_dp, 1.0_dp, 0.0_dp, &
96 0.0_dp, 0.0_dp, 1.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, -1.0_dp, 0.0_dp, 0.0_dp, &
97 0.0_dp, -1.0_dp, 0.0_dp, 1.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp/), &
98 (/3, 3, 3/))
99
100CONTAINS
101
102! **************************************************************************************************
103!> \brief Multiply (ao_matrix @ mo_coeff) and store the column icenter in res
104!> \param ao_matrix ...
105!> \param mo_coeff ...
106!> \param work Working space
107!> \param nmo ...
108!> \param icenter ...
109!> \param res ...
110!> \author Edward Ditler
111! **************************************************************************************************
112 SUBROUTINE multiply_localization(ao_matrix, mo_coeff, work, nmo, icenter, res)
113 TYPE(dbcsr_type), INTENT(IN), POINTER :: ao_matrix
114 TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
115 TYPE(cp_fm_type), INTENT(INOUT) :: work
116 INTEGER, INTENT(IN) :: nmo, icenter
117 TYPE(cp_fm_type), INTENT(IN) :: res
118
119 CHARACTER(LEN=*), PARAMETER :: routinen = 'multiply_localization'
120
121 INTEGER :: handle
122
123 CALL timeset(routinen, handle)
124
125 ! Multiply by the MO coefficients
126 CALL cp_dbcsr_sm_fm_multiply(ao_matrix, mo_coeff, work, ncol=nmo)
127
128 ! Only keep the icenter-th column
129 CALL cp_fm_to_fm(work, res, 1, icenter, icenter)
130
131 ! Reset the matrices
132 CALL cp_fm_set_all(work, 0.0_dp)
133
134 CALL timestop(handle)
135 END SUBROUTINE multiply_localization
136
137! **************************************************************************************************
138!> \brief Copied from linres_read_restart
139!> \param qs_env ...
140!> \param linres_section ...
141!> \param vec ...
142!> \param lambda ...
143!> \param beta ...
144!> \param tag ...
145!> \note Adapted from linres_read_restart (ED)
146!> Would be nice not to crash but to start from zero if the present file doesn't match.
147! **************************************************************************************************
148 SUBROUTINE dcdr_read_restart(qs_env, linres_section, vec, lambda, beta, tag)
149 TYPE(qs_environment_type), POINTER :: qs_env
150 TYPE(section_vals_type), POINTER :: linres_section
151 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: vec
152 INTEGER, INTENT(IN) :: lambda, beta
153 CHARACTER(LEN=*) :: tag
154
155 CHARACTER(LEN=*), PARAMETER :: routinen = 'dcdr_read_restart'
156
157 CHARACTER(LEN=default_path_length) :: filename
158 CHARACTER(LEN=default_string_length) :: my_middle
159 INTEGER :: beta_tmp, handle, i, i_block, ia, ie, iostat, iounit, ispin, j, lambda_tmp, &
160 max_block, n_rep_val, nao, nao_tmp, nmo, nmo_tmp, nspins, nspins_tmp, rst_unit
161 LOGICAL :: file_exists
162 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
163 TYPE(cp_fm_type), POINTER :: mo_coeff
164 TYPE(cp_logger_type), POINTER :: logger
165 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
166 TYPE(mp_para_env_type), POINTER :: para_env
167 TYPE(section_vals_type), POINTER :: print_key
168
169 file_exists = .false.
170
171 CALL timeset(routinen, handle)
172
173 NULLIFY (mos, para_env, logger, print_key, vecbuffer)
174 logger => cp_get_default_logger()
175
176 iounit = cp_print_key_unit_nr(logger, linres_section, &
177 "PRINT%PROGRAM_RUN_INFO", extension=".Log")
178
179 CALL get_qs_env(qs_env=qs_env, &
180 para_env=para_env, &
181 mos=mos)
182
183 nspins = SIZE(mos)
184
185 rst_unit = -1
186 IF (para_env%is_source()) THEN
187 CALL section_vals_val_get(linres_section, "WFN_RESTART_FILE_NAME", &
188 n_rep_val=n_rep_val)
189
190 CALL xstring(tag, ia, ie)
191 my_middle = "RESTART-"//tag(ia:ie)//trim("-")//trim(adjustl(cp_to_string(beta))) &
192 //trim("-")//trim(adjustl(cp_to_string(lambda)))
193
194 IF (n_rep_val > 0) THEN
195 CALL section_vals_val_get(linres_section, "WFN_RESTART_FILE_NAME", c_val=filename)
196 CALL xstring(filename, ia, ie)
197 filename = filename(ia:ie)//trim(my_middle)//".lr"
198 ELSE
199 ! try to read from the filename that is generated automatically from the printkey
200 print_key => section_vals_get_subs_vals(linres_section, "PRINT%RESTART")
201 filename = cp_print_key_generate_filename(logger, print_key, &
202 extension=".lr", middle_name=trim(my_middle), my_local=.false.)
203 END IF
204 INQUIRE (file=filename, exist=file_exists)
205 !
206 ! open file
207 IF (file_exists) THEN
208 CALL open_file(file_name=trim(filename), &
209 file_action="READ", &
210 file_form="UNFORMATTED", &
211 file_position="REWIND", &
212 file_status="OLD", &
213 unit_number=rst_unit)
214
215 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
216 "LINRES| Reading response wavefunctions from the restart file <"//trim(adjustl(filename))//">"
217 ELSE
218 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
219 "LINRES| Restart file <"//trim(adjustl(filename))//"> not found"
220 END IF
221 END IF
222
223 CALL para_env%bcast(file_exists)
224
225 IF (file_exists) THEN
226
227 CALL get_mo_set(mos(1), mo_coeff=mo_coeff)
228 CALL cp_fm_get_info(mo_coeff, nrow_global=nao, ncol_block=max_block)
229
230 ALLOCATE (vecbuffer(nao, max_block))
231 !
232 ! read headers
233 IF (rst_unit > 0) READ (rst_unit, iostat=iostat) lambda_tmp, beta_tmp, nspins_tmp, nao_tmp
234 CALL para_env%bcast(iostat)
235 CALL para_env%bcast(beta_tmp)
236 CALL para_env%bcast(lambda_tmp)
237 CALL para_env%bcast(nspins_tmp)
238 CALL para_env%bcast(nao_tmp)
239
240 ! check that the number nao, nmo and nspins are
241 ! the same as in the current mos
242 IF (nspins_tmp .NE. nspins) THEN
243 cpabort("nspins not consistent")
244 END IF
245 IF (nao_tmp .NE. nao) cpabort("nao not consistent")
246 ! check that it's the right file
247 ! the same as in the current mos
248 IF (lambda_tmp .NE. lambda) cpabort("lambda not consistent")
249 IF (beta_tmp .NE. beta) cpabort("beta not consistent")
250 !
251 DO ispin = 1, nspins
252 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
253 CALL cp_fm_get_info(mo_coeff, ncol_global=nmo)
254 !
255 IF (rst_unit > 0) READ (rst_unit) nmo_tmp
256 CALL para_env%bcast(nmo_tmp)
257 IF (nmo_tmp .NE. nmo) cpabort("nmo not consistent")
258 !
259 ! read the response
260 DO i = 1, nmo, max(max_block, 1)
261 i_block = min(max_block, nmo - i + 1)
262 DO j = 1, i_block
263 IF (rst_unit > 0) READ (rst_unit) vecbuffer(1:nao, j)
264 END DO
265 CALL para_env%bcast(vecbuffer)
266 CALL cp_fm_set_submatrix(vec(ispin), vecbuffer, 1, i, nao, i_block)
267 END DO
268 END DO
269
270 IF (iostat /= 0) THEN
271 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
272 "LINRES| Restart file <"//trim(adjustl(filename))//"> not found"
273 END IF
274
275 DEALLOCATE (vecbuffer)
276
277 END IF
278
279 IF (para_env%is_source()) THEN
280 IF (file_exists) CALL close_file(unit_number=rst_unit)
281 END IF
282
283 CALL timestop(handle)
284
285 END SUBROUTINE dcdr_read_restart
286
287! **************************************************************************************************
288!> \brief Copied from linres_write_restart
289!> \param qs_env ...
290!> \param linres_section ...
291!> \param vec ...
292!> \param lambda ...
293!> \param beta ...
294!> \param tag ...
295!> \note Adapted from linres_read_restart (ED)
296!> Would be nice not to crash but to start from zero if the present file doesn't match.
297! **************************************************************************************************
298 SUBROUTINE dcdr_write_restart(qs_env, linres_section, vec, lambda, beta, tag)
299 TYPE(qs_environment_type), POINTER :: qs_env
300 TYPE(section_vals_type), POINTER :: linres_section
301 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: vec
302 INTEGER, INTENT(IN) :: lambda, beta
303 CHARACTER(LEN=*) :: tag
304
305 CHARACTER(LEN=*), PARAMETER :: routinen = 'dcdr_write_restart'
306
307 CHARACTER(LEN=default_path_length) :: filename
308 CHARACTER(LEN=default_string_length) :: my_middle, my_pos, my_status
309 INTEGER :: handle, i, i_block, ia, ie, iounit, &
310 ispin, j, max_block, nao, nmo, nspins, &
311 rst_unit
312 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
313 TYPE(cp_fm_type), POINTER :: mo_coeff
314 TYPE(cp_logger_type), POINTER :: logger
315 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
316 TYPE(mp_para_env_type), POINTER :: para_env
317 TYPE(section_vals_type), POINTER :: print_key
318
319 NULLIFY (logger, mo_coeff, mos, para_env, print_key, vecbuffer)
320
321 CALL timeset(routinen, handle)
322
323 logger => cp_get_default_logger()
324
325 IF (btest(cp_print_key_should_output(logger%iter_info, linres_section, "PRINT%RESTART", &
326 used_print_key=print_key), &
327 cp_p_file)) THEN
328
329 iounit = cp_print_key_unit_nr(logger, linres_section, &
330 "PRINT%PROGRAM_RUN_INFO", extension=".Log")
331
332 CALL get_qs_env(qs_env=qs_env, &
333 mos=mos, &
334 para_env=para_env)
335
336 nspins = SIZE(mos)
337
338 my_status = "REPLACE"
339 my_pos = "REWIND"
340 CALL xstring(tag, ia, ie)
341 my_middle = "RESTART-"//tag(ia:ie)//trim("-")//trim(adjustl(cp_to_string(beta))) &
342 //trim("-")//trim(adjustl(cp_to_string(lambda)))
343 rst_unit = cp_print_key_unit_nr(logger, linres_section, "PRINT%RESTART", &
344 extension=".lr", middle_name=trim(my_middle), file_status=trim(my_status), &
345 file_position=trim(my_pos), file_action="WRITE", file_form="UNFORMATTED")
346
347 filename = cp_print_key_generate_filename(logger, print_key, &
348 extension=".lr", middle_name=trim(my_middle), my_local=.false.)
349
350 IF (iounit > 0) THEN
351 WRITE (unit=iounit, fmt="(T2,A)") &
352 "LINRES| Writing response functions to the restart file <"//trim(adjustl(filename))//">"
353 END IF
354
355 !
356 ! write data to file
357 ! use the scalapack block size as a default for buffering columns
358 CALL get_mo_set(mos(1), mo_coeff=mo_coeff)
359 CALL cp_fm_get_info(mo_coeff, nrow_global=nao, ncol_block=max_block)
360 ALLOCATE (vecbuffer(nao, max_block))
361
362 IF (rst_unit > 0) WRITE (rst_unit) lambda, beta, nspins, nao
363
364 DO ispin = 1, nspins
365 CALL cp_fm_get_info(vec(ispin), ncol_global=nmo)
366
367 IF (rst_unit > 0) WRITE (rst_unit) nmo
368
369 DO i = 1, nmo, max(max_block, 1)
370 i_block = min(max_block, nmo - i + 1)
371 CALL cp_fm_get_submatrix(vec(ispin), vecbuffer, 1, i, nao, i_block)
372 ! doing this in one write would increase efficiency, but breaks RESTART compatibility.
373 ! to old ones, and in cases where max_block is different between runs, as might happen during
374 ! restarts with a different number of CPUs
375 DO j = 1, i_block
376 IF (rst_unit > 0) WRITE (rst_unit) vecbuffer(1:nao, j)
377 END DO
378 END DO
379 END DO
380
381 DEALLOCATE (vecbuffer)
382
383 CALL cp_print_key_finished_output(rst_unit, logger, linres_section, &
384 "PRINT%RESTART")
385 END IF
386
387 CALL timestop(handle)
388
389 END SUBROUTINE dcdr_write_restart
390
391! **************************************************************************************************
392!> \brief Print the APT and sum rules
393!> \param dcdr_env ...
394!> \param qs_env ...
395!> \author Edward Ditler
396! **************************************************************************************************
397 SUBROUTINE dcdr_print(dcdr_env, qs_env)
398 TYPE(dcdr_env_type) :: dcdr_env
399 TYPE(qs_environment_type), POINTER :: qs_env
400
401 CHARACTER(LEN=default_string_length) :: description
402 INTEGER :: alpha, beta, delta, gamma, i, k, l, &
403 lambda, natom, nsubset, output_unit
404 REAL(dp), DIMENSION(:, :, :), POINTER :: apt_el_dcdr, apt_nuc_dcdr, apt_total_dcdr
405 REAL(dp), DIMENSION(:, :, :, :), POINTER :: apt_center_dcdr, apt_subset_dcdr
406 REAL(kind=dp), DIMENSION(3, 3) :: sum_rule_0, sum_rule_1, sum_rule_2
407 TYPE(cp_logger_type), POINTER :: logger
408 TYPE(cp_result_type), POINTER :: results
409 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
410 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
411 TYPE(section_vals_type), POINTER :: dcdr_section
412
413 NULLIFY (logger)
414
415 logger => cp_get_default_logger()
416 output_unit = cp_logger_get_default_io_unit(logger)
417
418 dcdr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES%DCDR")
419
420 NULLIFY (particle_set)
421 CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, molecule_set=molecule_set)
422 natom = SIZE(particle_set)
423 nsubset = SIZE(molecule_set)
424
425 apt_el_dcdr => dcdr_env%apt_el_dcdr
426 apt_nuc_dcdr => dcdr_env%apt_nuc_dcdr
427 apt_total_dcdr => dcdr_env%apt_total_dcdr
428 apt_subset_dcdr => dcdr_env%apt_el_dcdr_per_subset
429 apt_center_dcdr => dcdr_env%apt_el_dcdr_per_center
430
431 IF (dcdr_env%localized_psi0) THEN
432 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, "(A)") 'APT | Write the final apt matrix per atom per subset'
433 DO k = 1, natom
434 DO l = 1, nsubset
435 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, *) 'APT | Subset', l
436 DO i = 1, 3
437 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, "(A,I3,F15.6,F15.6,F15.6)") &
438 'APT | apt_subset ', i, apt_subset_dcdr(i, :, k, l)
439 END DO
440 END DO
441 END DO
442 END IF
443
444 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, "(A)") &
445 'APT | Write the final apt matrix per atom (Position perturbation)'
446 DO l = 1, natom
447 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, "(A,I3,A,F15.6)") &
448 'APT | Atom', l, ' - GAPT ', &
449 (apt_total_dcdr(1, 1, l) &
450 + apt_total_dcdr(2, 2, l) &
451 + apt_total_dcdr(3, 3, l))/3._dp
452 DO i = 1, 3
453 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, "(A,F15.6,F15.6,F15.6)") "APT | ", apt_total_dcdr(i, :, l)
454 END DO
455 END DO
456
457 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, "(A)") 'APT | Write the total apt matrix'
458 DO i = 1, 3
459 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, &
460 "(A,F15.6,F15.6,F15.6)") "APT | ", sum(apt_total_dcdr(i, :, :), dim=2)
461 END DO
462 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, "(A)") 'APT | End Write the final apt matrix'
463
464 ! Get the dipole
465 CALL get_qs_env(qs_env, results=results)
466 description = "[DIPOLE]"
467 CALL get_results(results=results, description=description, values=dcdr_env%dipole_pos(1:3))
468
469 ! Sum rules [for all alpha, beta]
470 sum_rule_0 = 0._dp
471 sum_rule_1 = 0._dp
472 sum_rule_2 = 0._dp
473
474 DO alpha = 1, 3
475 DO beta = 1, 3
476 ! 0: sum_lambda apt(alpha, beta, lambda)
477 DO lambda = 1, natom
478 sum_rule_0(alpha, beta) = sum_rule_0(alpha, beta) &
479 + apt_total_dcdr(alpha, beta, lambda)
480 END DO
481
482 ! 1: sum_gamma epsilon_(alpha beta gamma) mu_gamma
483 DO gamma = 1, 3
484 sum_rule_1(alpha, beta) = sum_rule_1(alpha, beta) &
485 + levi_civita(alpha, beta, gamma)*dcdr_env%dipole_pos(gamma)
486 END DO
487
488 ! 2: sum_(lambda gamma delta) R^lambda_gamma apt(delta, alpha, lambda)
489 DO lambda = 1, natom
490 DO gamma = 1, 3
491 DO delta = 1, 3
492 sum_rule_2(alpha, beta) = sum_rule_2(alpha, beta) &
493 + levi_civita(beta, gamma, delta) &
494 *particle_set(lambda)%r(gamma) &
495 *apt_total_dcdr(delta, alpha, lambda)
496 END DO
497 END DO
498 END DO
499
500 END DO ! beta
501 END DO ! alpha
502
503 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, "(A)") "APT | Position perturbation sum rules"
504 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, "(A,T18,A,T34,A,T49,A)") &
505 "APT |", "Total APT", "Dipole", "R * APT"
506 DO alpha = 1, 3
507 DO beta = 1, 3
508 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, &
509 "(A,I3,I3,F15.6,F15.6,F15.6)") &
510 "APT | ", &
511 alpha, beta, &
512 sum_rule_0(alpha, beta), &
513 sum_rule_1(alpha, beta), &
514 sum_rule_2(alpha, beta)
515 END DO
516 END DO
517
518 END SUBROUTINE dcdr_print
519
520! **************************************************************************************************
521!> \brief ...
522!> \param r ...
523!> \param cell ...
524!> \param r_shifted ...
525! **************************************************************************************************
526 SUBROUTINE shift_wannier_into_cell(r, cell, r_shifted)
527 REAL(dp), DIMENSION(3), INTENT(in) :: r
528 TYPE(cell_type), INTENT(in), POINTER :: cell
529 REAL(dp), DIMENSION(3), INTENT(out) :: r_shifted
530
531 INTEGER :: i
532 REAL(kind=dp), DIMENSION(3) :: abc
533
534 ! Only orthorombic cell for now
535 CALL get_cell(cell, abc=abc)
536
537 DO i = 1, 3
538 IF (r(i) < 0._dp) THEN
539 r_shifted(i) = r(i) + abc(i)
540 ELSE IF (r(i) > abc(i)) THEN
541 r_shifted(i) = r(i) - abc(i)
542 ELSE
543 r_shifted(i) = r(i)
544 END IF
545 END DO
546 END SUBROUTINE shift_wannier_into_cell
547
548! **************************************************************************************************
549!> \brief ...
550!> \param dcdr_env ...
551!> \param qs_env ...
552! **************************************************************************************************
553 SUBROUTINE get_loc_setting(dcdr_env, qs_env)
554 TYPE(dcdr_env_type) :: dcdr_env
555 TYPE(qs_environment_type), POINTER :: qs_env
556
557 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_loc_setting'
558
559 INTEGER :: handle, is, ispin, istate, max_states, &
560 nmo, nmoloc, nstate, nstate_list(2)
561 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: state_list
562 REAL(dp), DIMENSION(:, :), POINTER :: center_array
563 TYPE(linres_control_type), POINTER :: linres_control
564 TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control
565 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
566 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
567 TYPE(section_vals_type), POINTER :: dcdr_section
568
569 CALL timeset(routinen, handle)
570
571 CALL get_qs_env(qs_env=qs_env, &
572 linres_control=linres_control, &
573 mos=mos)
574
575 ! Some checks
576 max_states = 0
577 CALL get_mo_set(mo_set=mos(1), nmo=nmo)
578 max_states = max(max_states, nmo)
579
580 ! check that the number of localized states is equal to the number of states
581 nmoloc = SIZE(linres_control%qs_loc_env%localized_wfn_control%centers_set(1)%array, 2)
582 IF (nmoloc .NE. nmo) THEN
583 cpabort("The number of localized functions is not equal to the number of states.")
584 END IF
585
586 ! which center for the orbitals shall we use
587 dcdr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES%DCDR")
588 CALL section_vals_val_get(dcdr_section, "ORBITAL_CENTER", i_val=dcdr_env%orb_center)
589 SELECT CASE (dcdr_env%orb_center)
590 CASE (current_orb_center_wannier)
591 dcdr_env%orb_center_name = "WANNIER"
592 CASE DEFAULT
593 cpabort(" ")
594 END SELECT
595
596 qs_loc_env => linres_control%qs_loc_env
597 CALL get_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
598
599 ALLOCATE (dcdr_env%centers_set(dcdr_env%nspins))
600 ALLOCATE (dcdr_env%center_list(dcdr_env%nspins))
601 ALLOCATE (state_list(max_states, dcdr_env%nspins))
602 state_list(:, :) = huge(0)
603 nstate_list(:) = huge(0)
604
605 ! Build the state_list
606 DO ispin = 1, dcdr_env%nspins
607 center_array => localized_wfn_control%centers_set(ispin)%array
608 nstate = 0
609 DO istate = 1, SIZE(center_array, 2)
610 nstate = nstate + 1
611 state_list(nstate, ispin) = istate
612 END DO
613 nstate_list(ispin) = nstate
614
615 ! clustering the states
616 nstate = nstate_list(ispin)
617 dcdr_env%nstates(ispin) = nstate
618
619 ALLOCATE (dcdr_env%center_list(ispin)%array(2, nstate + 1))
620 ALLOCATE (dcdr_env%centers_set(ispin)%array(3, nstate))
621 dcdr_env%center_list(ispin)%array(:, :) = huge(0)
622 dcdr_env%centers_set(ispin)%array(:, :) = huge(0.0_dp)
623
624 center_array => localized_wfn_control%centers_set(ispin)%array
625
626 ! point to the psi0 centers
627 SELECT CASE (dcdr_env%orb_center)
628 CASE (current_orb_center_wannier)
629 ! use the wannier center as -center-
630 dcdr_env%nbr_center(ispin) = nstate
631 DO is = 1, nstate
632 istate = state_list(is, 1)
633 dcdr_env%centers_set(ispin)%array(1:3, is) = center_array(1:3, istate)
634 dcdr_env%center_list(ispin)%array(1, is) = is
635 dcdr_env%center_list(ispin)%array(2, is) = istate
636 END DO
637 dcdr_env%center_list(ispin)%array(1, nstate + 1) = nstate + 1
638
639 CASE DEFAULT
640 cpabort("Unknown orbital center...")
641 END SELECT
642 END DO
643
644 CALL timestop(handle)
645 END SUBROUTINE get_loc_setting
646
647! **************************************************************************************************
648!> \brief Initialize the dcdr environment
649!> \param dcdr_env ...
650!> \param qs_env ...
651! **************************************************************************************************
652 SUBROUTINE dcdr_env_init(dcdr_env, qs_env)
653 TYPE(dcdr_env_type) :: dcdr_env
654 TYPE(qs_environment_type), POINTER :: qs_env
655
656 CHARACTER(LEN=*), PARAMETER :: routinen = 'dcdr_env_init'
657
658 INTEGER :: handle, homo, i, isize, ispin, j, jg, &
659 n_rep, nao, natom, nmo, nspins, &
660 nsubset, output_unit, reference, &
661 unit_number
662 INTEGER, DIMENSION(:), POINTER :: tmplist
663 LOGICAL :: explicit
664 REAL(kind=dp), DIMENSION(:), POINTER :: ref_point
665 TYPE(cp_fm_type) :: buf
666 TYPE(cp_fm_type), POINTER :: mo_coeff
667 TYPE(cp_logger_type), POINTER :: logger
668 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
669 TYPE(dft_control_type), POINTER :: dft_control
670 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
671 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
672 TYPE(mp_para_env_type), POINTER :: para_env
673 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
674 POINTER :: sab_all, sab_orb
675 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
676 TYPE(qs_ks_env_type), POINTER :: ks_env
677 TYPE(section_vals_type), POINTER :: dcdr_section, loc_section, lr_section
678
679 CALL timeset(routinen, handle)
680
681 ! Set up the logger
682 NULLIFY (logger, loc_section, dcdr_section, lr_section)
683 logger => cp_get_default_logger()
684 loc_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES%LOCALIZE")
685 dcdr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES%DCDR")
686 dcdr_env%output_unit = cp_print_key_unit_nr(logger, dcdr_section, "PRINT%APT", &
687 extension=".data", middle_name="dcdr", log_filename=.false., &
688 file_position="REWIND", file_status="REPLACE")
689
690 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
691 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
692 extension=".linresLog")
693 unit_number = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", extension=".linresLog")
694
695 IF (output_unit > 0) THEN
696 WRITE (output_unit, "(/,T20,A,/)") "*** Start DCDR calculation ***"
697 END IF
698
699 NULLIFY (ks_env, dft_control, sab_orb, sab_all, particle_set, molecule_set, matrix_s, matrix_ks, mos, para_env)
700 CALL get_qs_env(qs_env=qs_env, &
701 ks_env=ks_env, &
702 dft_control=dft_control, &
703 sab_orb=sab_orb, &
704 sab_all=sab_all, &
705 particle_set=particle_set, &
706 molecule_set=molecule_set, &
707 matrix_s=matrix_s, &
708 matrix_ks=matrix_ks, &
709 mos=mos, &
710 para_env=para_env)
711
712 natom = SIZE(particle_set)
713 nsubset = SIZE(molecule_set)
714 nspins = dft_control%nspins
715 dcdr_env%nspins = dft_control%nspins
716
717 NULLIFY (dcdr_env%matrix_s)
718 CALL build_overlap_matrix(ks_env, matrix_s=dcdr_env%matrix_s, &
719 matrix_name="OVERLAP MATRIX", &
720 nderivative=1, &
721 basis_type_a="ORB", &
722 basis_type_b="ORB", &
723 sab_nl=sab_orb)
724
725 NULLIFY (dcdr_env%matrix_t)
726 CALL build_kinetic_matrix(ks_env, matrix_t=dcdr_env%matrix_t, &
727 matrix_name="KINETIC ENERGY MATRIX", &
728 basis_type="ORB", &
729 sab_nl=sab_orb, nderivative=1, &
730 eps_filter=dft_control%qs_control%eps_filter_matrix)
731
732 ! Get inputs
733 CALL section_vals_val_get(dcdr_section, "DISTRIBUTED_ORIGIN", l_val=dcdr_env%distributed_origin)
734 CALL section_vals_val_get(loc_section, "_SECTION_PARAMETERS_", l_val=dcdr_env%localized_psi0)
735 CALL section_vals_val_get(lr_section, "RESTART", l_val=qs_env%linres_control%linres_restart)
736 CALL section_vals_val_get(dcdr_section, "Z_MATRIX_METHOD", l_val=dcdr_env%z_matrix_method)
737
738 dcdr_env%ref_point = 0._dp
739
740 ! List of atoms
741 NULLIFY (tmplist)
742 isize = 0
743 CALL section_vals_val_get(dcdr_section, "LIST_OF_ATOMS", n_rep_val=n_rep)
744 IF (n_rep == 0) THEN
745 ALLOCATE (dcdr_env%list_of_atoms(natom))
746 DO jg = 1, natom
747 dcdr_env%list_of_atoms(jg) = jg
748 END DO
749 ELSE
750 DO jg = 1, n_rep
751 ALLOCATE (dcdr_env%list_of_atoms(isize))
752 CALL section_vals_val_get(dcdr_section, "LIST_OF_ATOMS", i_rep_val=jg, i_vals=tmplist)
753 CALL reallocate(dcdr_env%list_of_atoms, 1, isize + SIZE(tmplist))
754 dcdr_env%list_of_atoms(isize + 1:isize + SIZE(tmplist)) = tmplist
755 isize = SIZE(dcdr_env%list_of_atoms)
756 END DO
757 END IF
758
759 ! Reference point
760 IF (dcdr_env%localized_psi0) THEN
761 ! Get the Wannier localized wave functions and centers
762 CALL get_loc_setting(dcdr_env, qs_env)
763 ELSE
764 ! Get the reference point from the input
765 CALL section_vals_val_get(dcdr_section, "REFERENCE", i_val=reference)
766 CALL section_vals_val_get(dcdr_section, "REFERENCE_POINT", explicit=explicit)
767 IF (explicit) THEN
768 CALL section_vals_val_get(dcdr_section, "REFERENCE_POINT", r_vals=ref_point)
769 ELSE
770 IF (reference == use_mom_ref_user) &
771 cpabort("User-defined reference point should be given explicitly")
772 END IF
773
774 CALL get_reference_point(rpoint=dcdr_env%ref_point, qs_env=qs_env, &
775 reference=reference, &
776 ref_point=ref_point)
777 END IF
778
779 ! Helper matrix structs
780 NULLIFY (dcdr_env%aoao_fm_struct, &
781 dcdr_env%momo_fm_struct, &
782 dcdr_env%likemos_fm_struct, &
783 dcdr_env%homohomo_fm_struct)
784 CALL get_mo_set(mo_set=mos(1), mo_coeff=mo_coeff, &
785 nao=nao, nmo=nmo, homo=homo)
786 CALL cp_fm_struct_create(dcdr_env%aoao_fm_struct, nrow_global=nao, &
787 ncol_global=nao, para_env=para_env, &
788 context=mo_coeff%matrix_struct%context)
789 CALL cp_fm_struct_create(dcdr_env%homohomo_fm_struct, nrow_global=homo, &
790 ncol_global=homo, para_env=para_env, &
791 context=mo_coeff%matrix_struct%context)
792 dcdr_env%nao = nao
793
794 ALLOCATE (dcdr_env%nmo(nspins))
795 ALLOCATE (dcdr_env%momo_fm_struct(nspins))
796 ALLOCATE (dcdr_env%likemos_fm_struct(nspins))
797 DO ispin = 1, nspins
798 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
799 nao=nao, nmo=nmo, homo=homo)
800 CALL cp_fm_struct_create(dcdr_env%momo_fm_struct(ispin)%struct, nrow_global=nmo, &
801 ncol_global=nmo, para_env=para_env, &
802 context=mo_coeff%matrix_struct%context)
803 CALL cp_fm_struct_create(dcdr_env%likemos_fm_struct(ispin)%struct, &
804 template_fmstruct=mo_coeff%matrix_struct)
805 dcdr_env%nmo(ispin) = nmo
806 END DO
807
808 ! Fields of reals
809 ALLOCATE (dcdr_env%deltaR(3, natom))
810 ALLOCATE (dcdr_env%delta_basis_function(3, natom))
811 ALLOCATE (dcdr_env%apt_el_dcdr(3, 3, natom))
812 ALLOCATE (dcdr_env%apt_nuc_dcdr(3, 3, natom))
813 ALLOCATE (dcdr_env%apt_total_dcdr(3, 3, natom))
814
815 dcdr_env%apt_el_dcdr = 0._dp
816 dcdr_env%apt_nuc_dcdr = 0._dp
817 dcdr_env%apt_total_dcdr = 0._dp
818
819 dcdr_env%deltaR = 0.0_dp
820 dcdr_env%delta_basis_function = 0._dp
821
822 ! Localization
823 IF (dcdr_env%localized_psi0) THEN
824 ALLOCATE (dcdr_env%apt_el_dcdr_per_center(3, 3, natom, dcdr_env%nbr_center(1)))
825 ALLOCATE (dcdr_env%apt_el_dcdr_per_subset(3, 3, natom, nsubset))
826 ALLOCATE (dcdr_env%apt_subset(3, 3, natom, nsubset))
827 dcdr_env%apt_el_dcdr_per_center = 0._dp
828 dcdr_env%apt_el_dcdr_per_subset = 0._dp
829 dcdr_env%apt_subset = 0.0_dp
830 END IF
831
832 ! Full matrices
833 ALLOCATE (dcdr_env%mo_coeff(nspins))
834 ALLOCATE (dcdr_env%dCR(nspins))
835 ALLOCATE (dcdr_env%dCR_prime(nspins))
836 ALLOCATE (dcdr_env%chc(nspins))
837 ALLOCATE (dcdr_env%op_dR(nspins))
838
839 DO ispin = 1, nspins
840 CALL cp_fm_create(dcdr_env%dCR(ispin), dcdr_env%likemos_fm_struct(ispin)%struct)
841 CALL cp_fm_create(dcdr_env%dCR_prime(ispin), dcdr_env%likemos_fm_struct(ispin)%struct)
842 CALL cp_fm_create(dcdr_env%mo_coeff(ispin), dcdr_env%likemos_fm_struct(ispin)%struct)
843 CALL cp_fm_create(dcdr_env%chc(ispin), dcdr_env%momo_fm_struct(ispin)%struct)
844 CALL cp_fm_create(dcdr_env%op_dR(ispin), dcdr_env%likemos_fm_struct(ispin)%struct)
845
846 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
847 CALL cp_fm_to_fm(mo_coeff, dcdr_env%mo_coeff(ispin))
848 END DO
849
850 IF (dcdr_env%z_matrix_method) THEN
851 ALLOCATE (dcdr_env%matrix_m_alpha(3, nspins))
852 DO i = 1, 3
853 DO ispin = 1, nspins
854 CALL cp_fm_create(dcdr_env%matrix_m_alpha(i, ispin), dcdr_env%likemos_fm_struct(1)%struct)
855 CALL cp_fm_set_all(dcdr_env%matrix_m_alpha(i, ispin), 0.0_dp)
856 END DO
857 END DO
858 END IF
859
860 ! DBCSR matrices
861 NULLIFY (dcdr_env%hamiltonian1)
862 NULLIFY (dcdr_env%moments)
863 NULLIFY (dcdr_env%matrix_difdip)
864 NULLIFY (dcdr_env%matrix_core_charge_1)
865 NULLIFY (dcdr_env%matrix_s1)
866 NULLIFY (dcdr_env%matrix_t1)
867 NULLIFY (dcdr_env%matrix_apply_op_constant)
868 NULLIFY (dcdr_env%matrix_d_vhxc_dR)
869 NULLIFY (dcdr_env%matrix_vhxc_perturbed_basis)
870 NULLIFY (dcdr_env%matrix_hc)
871 NULLIFY (dcdr_env%matrix_ppnl_1)
872 CALL dbcsr_allocate_matrix_set(dcdr_env%perturbed_dm_correction, nspins)
873 CALL dbcsr_allocate_matrix_set(dcdr_env%hamiltonian1, nspins)
874 CALL dbcsr_allocate_matrix_set(dcdr_env%moments, 3)
875 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_difdip, 3, 3)
876 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_core_charge_1, 3)
877 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_nosym_temp, 3)
878 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_nosym_temp2, 3)
879 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_s1, 4)
880 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_t1, 4)
881 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_apply_op_constant, nspins)
882 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_d_vhxc_dR, 3, nspins)
883 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_vhxc_perturbed_basis, nspins, 6)
884 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_hc, 3)
885 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_ppnl_1, 3)
886
887 ! temporary no_symmetry matrix:
888 DO i = 1, 3
889 CALL dbcsr_init_p(dcdr_env%matrix_nosym_temp(i)%matrix)
890 CALL dbcsr_create(dcdr_env%matrix_nosym_temp(i)%matrix, template=matrix_ks(1)%matrix, &
891 matrix_type=dbcsr_type_no_symmetry)
892 CALL cp_dbcsr_alloc_block_from_nbl(dcdr_env%matrix_nosym_temp(i)%matrix, sab_all)
893 CALL dbcsr_set(dcdr_env%matrix_nosym_temp(i)%matrix, 0._dp)
894
895 CALL dbcsr_init_p(dcdr_env%matrix_nosym_temp2(i)%matrix)
896 CALL dbcsr_create(dcdr_env%matrix_nosym_temp2(i)%matrix, template=matrix_ks(1)%matrix, &
897 matrix_type=dbcsr_type_no_symmetry)
898 CALL cp_dbcsr_alloc_block_from_nbl(dcdr_env%matrix_nosym_temp2(i)%matrix, sab_all)
899 CALL dbcsr_set(dcdr_env%matrix_nosym_temp2(i)%matrix, 0._dp)
900 END DO
901
902 ! moments carry the result of build_local_moment_matrix
903 DO i = 1, 3
904 CALL dbcsr_init_p(dcdr_env%moments(i)%matrix)
905 CALL dbcsr_copy(dcdr_env%moments(i)%matrix, matrix_ks(1)%matrix, "dcdr_env%moments")
906 CALL dbcsr_set(dcdr_env%moments(i)%matrix, 0.0_dp)
907 END DO
908 CALL build_local_moment_matrix(qs_env, dcdr_env%moments, 1, ref_point=[0._dp, 0._dp, 0._dp])
909
910 DO i = 1, 3
911 DO j = 1, 3
912 CALL dbcsr_init_p(dcdr_env%matrix_difdip(i, j)%matrix)
913 CALL dbcsr_copy(dcdr_env%matrix_difdip(i, j)%matrix, dcdr_env%matrix_nosym_temp(1)%matrix)
914 CALL dbcsr_set(dcdr_env%matrix_difdip(i, j)%matrix, 0.0_dp)
915 END DO
916 END DO
917
918 DO ispin = 1, nspins
919 CALL dbcsr_init_p(dcdr_env%hamiltonian1(ispin)%matrix)
920 CALL dbcsr_init_p(dcdr_env%perturbed_dm_correction(ispin)%matrix)
921 CALL dbcsr_init_p(dcdr_env%matrix_apply_op_constant(ispin)%matrix)
922 CALL dbcsr_copy(dcdr_env%matrix_apply_op_constant(ispin)%matrix, matrix_ks(1)%matrix)
923 CALL dbcsr_copy(dcdr_env%perturbed_dm_correction(ispin)%matrix, matrix_ks(1)%matrix)
924 END DO
925
926 ! overlap/kinetic matrix: s(1) normal overlap matrix;
927 ! s(2:4) derivatives wrt. nuclear coordinates
928 CALL dbcsr_init_p(dcdr_env%matrix_s1(1)%matrix)
929 CALL dbcsr_init_p(dcdr_env%matrix_t1(1)%matrix)
930
931 CALL dbcsr_copy(dcdr_env%matrix_s1(1)%matrix, matrix_s(1)%matrix)
932 CALL dbcsr_copy(dcdr_env%matrix_t1(1)%matrix, dcdr_env%matrix_t(1)%matrix)
933
934 DO i = 2, 4
935 CALL dbcsr_init_p(dcdr_env%matrix_s1(i)%matrix)
936 CALL dbcsr_copy(dcdr_env%matrix_s1(i)%matrix, dcdr_env%matrix_nosym_temp(1)%matrix)
937
938 CALL dbcsr_init_p(dcdr_env%matrix_t1(i)%matrix)
939 CALL dbcsr_copy(dcdr_env%matrix_t1(i)%matrix, dcdr_env%matrix_nosym_temp(1)%matrix)
940 END DO
941
942 ! j=1...3: derivative wrt nucleus A, 4...6: wrt nucleus B
943 DO ispin = 1, nspins
944 DO j = 1, 6
945 CALL dbcsr_init_p(dcdr_env%matrix_vhxc_perturbed_basis(ispin, j)%matrix)
946 CALL dbcsr_copy(dcdr_env%matrix_vhxc_perturbed_basis(ispin, j)%matrix, dcdr_env%matrix_s1(1)%matrix)
947 END DO
948 END DO
949
950 DO i = 1, 3
951 CALL dbcsr_init_p(dcdr_env%matrix_hc(i)%matrix)
952 CALL dbcsr_create(dcdr_env%matrix_hc(i)%matrix, template=matrix_ks(1)%matrix, &
953 matrix_type=dbcsr_type_symmetric)
954 CALL cp_dbcsr_alloc_block_from_nbl(dcdr_env%matrix_hc(i)%matrix, sab_orb)
955 CALL dbcsr_set(dcdr_env%matrix_hc(i)%matrix, 0.0_dp)
956 END DO
957
958 DO i = 1, 3
959 CALL dbcsr_init_p(dcdr_env%matrix_ppnl_1(i)%matrix)
960 CALL dbcsr_create(dcdr_env%matrix_ppnl_1(i)%matrix, template=matrix_ks(1)%matrix, &
961 matrix_type=dbcsr_type_symmetric)
962 CALL cp_dbcsr_alloc_block_from_nbl(dcdr_env%matrix_ppnl_1(i)%matrix, sab_orb)
963 CALL dbcsr_set(dcdr_env%matrix_ppnl_1(i)%matrix, 0.0_dp)
964 END DO
965
966 DO i = 1, 3
967 DO ispin = 1, nspins
968 CALL dbcsr_init_p(dcdr_env%matrix_d_vhxc_dR(i, ispin)%matrix)
969 CALL dbcsr_copy(dcdr_env%matrix_d_vhxc_dR(i, ispin)%matrix, dcdr_env%matrix_s1(1)%matrix)
970 END DO
971
972 CALL dbcsr_init_p(dcdr_env%matrix_core_charge_1(i)%matrix)
973 CALL dbcsr_copy(dcdr_env%matrix_core_charge_1(i)%matrix, dcdr_env%matrix_s1(1)%matrix)
974 CALL dbcsr_set(dcdr_env%matrix_core_charge_1(i)%matrix, 0.0_dp)
975 END DO
976
977 ! CHC
978 DO ispin = 1, nspins
979 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=nmo)
980 CALL cp_fm_create(buf, dcdr_env%likemos_fm_struct(ispin)%struct)
981
982 CALL cp_dbcsr_sm_fm_multiply(matrix_ks(ispin)%matrix, mo_coeff, buf, nmo)
983 ! chc = mo * matrix_ks * mo
984 CALL parallel_gemm('T', 'N', nmo, nmo, nao, &
985 1.0_dp, mo_coeff, buf, &
986 0.0_dp, dcdr_env%chc(ispin))
987
988 CALL cp_fm_release(buf)
989 END DO
990
991 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
992 "PRINT%PROGRAM_RUN_INFO")
993
994 CALL timestop(handle)
995 END SUBROUTINE dcdr_env_init
996
997! **************************************************************************************************
998!> \brief Deallocate the dcdr environment
999!> \param qs_env ...
1000!> \param dcdr_env ...
1001! **************************************************************************************************
1002 SUBROUTINE dcdr_env_cleanup(qs_env, dcdr_env)
1003
1004 TYPE(qs_environment_type), POINTER :: qs_env
1005 TYPE(dcdr_env_type) :: dcdr_env
1006
1007 INTEGER :: ispin
1008 TYPE(cp_logger_type), POINTER :: logger
1009 TYPE(section_vals_type), POINTER :: dcdr_section
1010
1011 ! Destroy the logger
1012 logger => cp_get_default_logger()
1013 dcdr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES%DCDR")
1014 CALL cp_print_key_finished_output(dcdr_env%output_unit, logger, dcdr_section, "PRINT%APT")
1015
1016 DEALLOCATE (dcdr_env%list_of_atoms)
1017
1018 CALL cp_fm_struct_release(dcdr_env%aoao_fm_struct)
1019 CALL cp_fm_struct_release(dcdr_env%homohomo_fm_struct)
1020 DO ispin = 1, dcdr_env%nspins
1021 CALL cp_fm_struct_release(dcdr_env%momo_fm_struct(ispin)%struct)
1022 CALL cp_fm_struct_release(dcdr_env%likemos_fm_struct(ispin)%struct)
1023 END DO
1024 DEALLOCATE (dcdr_env%momo_fm_struct)
1025 DEALLOCATE (dcdr_env%likemos_fm_struct)
1026
1027 DEALLOCATE (dcdr_env%deltar)
1028 DEALLOCATE (dcdr_env%delta_basis_function)
1029
1030 IF (dcdr_env%localized_psi0) THEN
1031 ! DEALLOCATE (dcdr_env%psi0_order)
1032 DEALLOCATE (dcdr_env%centers_set(1)%array)
1033 DEALLOCATE (dcdr_env%center_list(1)%array)
1034 DEALLOCATE (dcdr_env%centers_set)
1035 DEALLOCATE (dcdr_env%center_list)
1036 DEALLOCATE (dcdr_env%apt_subset)
1037 END IF
1038
1039 DEALLOCATE (dcdr_env%apt_el_dcdr)
1040 DEALLOCATE (dcdr_env%apt_nuc_dcdr)
1041 DEALLOCATE (dcdr_env%apt_total_dcdr)
1042 IF (dcdr_env%localized_psi0) THEN
1043 DEALLOCATE (dcdr_env%apt_el_dcdr_per_center)
1044 DEALLOCATE (dcdr_env%apt_el_dcdr_per_subset)
1045 END IF
1046
1047 ! Full matrices
1048 CALL cp_fm_release(dcdr_env%dCR)
1049 CALL cp_fm_release(dcdr_env%dCR_prime)
1050 CALL cp_fm_release(dcdr_env%mo_coeff)
1051 CALL cp_fm_release(dcdr_env%chc)
1052 CALL cp_fm_release(dcdr_env%op_dR)
1053
1054 IF (dcdr_env%z_matrix_method) THEN
1055 CALL cp_fm_release(dcdr_env%matrix_m_alpha)
1056 END IF
1057
1058 ! DBCSR matrices
1059 CALL dbcsr_deallocate_matrix_set(dcdr_env%perturbed_dm_correction)
1060 CALL dbcsr_deallocate_matrix_set(dcdr_env%hamiltonian1)
1061 CALL dbcsr_deallocate_matrix_set(dcdr_env%moments)
1062 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_difdip)
1063 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_core_charge_1)
1064 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_nosym_temp)
1065 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_nosym_temp2)
1066 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_s)
1067 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_t)
1068 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_s1)
1069 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_t1)
1070 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_apply_op_constant)
1071 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_d_vhxc_dR)
1072 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_vhxc_perturbed_basis)
1073 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_hc)
1074 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_ppnl_1)
1075
1076 END SUBROUTINE dcdr_env_cleanup
1077
1078END MODULE qs_dcdr_utils
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
cp_result_methods::get_results
Definition cp_result_methods.F:43
memory_utilities::reallocate
Definition memory_utilities.F:27
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::get_cell
subroutine, public get_cell(cell, alpha, beta, gamma, deth, orthorhombic, abc, periodic, h, h_inv, symmetry_id, tag)
Get informations about a simulation cell.
Definition cell_types.F:195
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:205
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:552
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:308
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:119
cp_files::file_exists
logical function, public file_exists(file_name)
Checks if file exists, considering also the file discovery mechanism.
Definition cp_files.F:501
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1009
cp_fm_types::cp_fm_set_submatrix
subroutine, public cp_fm_set_submatrix(fm, new_values, start_row, start_col, n_rows, n_cols, alpha, beta, transpose)
sets a submatrix of a full matrix fm(start_row:start_row+n_rows,start_col:start_col+n_cols) = alpha*o...
Definition cp_fm_types.F:761
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:528
cp_fm_types::cp_fm_get_submatrix
subroutine, public cp_fm_get_submatrix(fm, target_m, start_row, start_col, n_rows, n_cols, transpose)
gets a submatrix of a full matrix op(target_m)(1:n_rows,1:n_cols) =fm(start_row:start_row+n_rows,...
Definition cp_fm_types.F:894
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_generate_filename
character(len=default_path_length) function, public cp_print_key_generate_filename(logger, print_key, middle_name, extension, my_local)
Utility function that returns a unit number to write the print key. Might open a file with a unique f...
Definition cp_output_handling.F:754
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_result_methods
set of type/routines to handle the storage of results in force_envs
Definition cp_result_methods.F:17
cp_result_types
set of type/routines to handle the storage of results in force_envs
Definition cp_result_types.F:18
gamma
Calculation of the incomplete Gamma function F_n(t) for multi-center integrals over Cartesian Gaussia...
Definition gamma.F:15
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::current_orb_center_wannier
integer, parameter, public current_orb_center_wannier
Definition input_constants.F:502
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:497
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
moments_utils
Calculates the moment integrals <a|r^m|b>
Definition moments_utils.F:15
moments_utils::get_reference_point
subroutine, public get_reference_point(rpoint, drpoint, qs_env, fist_env, reference, ref_point, ifirst, ilast)
...
Definition moments_utils.F:61
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_dcdr_utils
Calculate the derivatives of the MO coefficients wrt nuclear coordinates.
Definition qs_dcdr_utils.F:13
qs_dcdr_utils::dcdr_env_cleanup
subroutine, public dcdr_env_cleanup(qs_env, dcdr_env)
Deallocate the dcdr environment.
Definition qs_dcdr_utils.F:1003
qs_dcdr_utils::multiply_localization
subroutine, public multiply_localization(ao_matrix, mo_coeff, work, nmo, icenter, res)
Multiply (ao_matrix @ mo_coeff) and store the column icenter in res.
Definition qs_dcdr_utils.F:113
qs_dcdr_utils::dcdr_print
subroutine, public dcdr_print(dcdr_env, qs_env)
Print the APT and sum rules.
Definition qs_dcdr_utils.F:398
qs_dcdr_utils::dcdr_read_restart
subroutine, public dcdr_read_restart(qs_env, linres_section, vec, lambda, beta, tag)
Copied from linres_read_restart.
Definition qs_dcdr_utils.F:149
qs_dcdr_utils::shift_wannier_into_cell
subroutine, public shift_wannier_into_cell(r, cell, r_shifted)
...
Definition qs_dcdr_utils.F:527
qs_dcdr_utils::get_loc_setting
subroutine, public get_loc_setting(dcdr_env, qs_env)
...
Definition qs_dcdr_utils.F:554
qs_dcdr_utils::dcdr_write_restart
subroutine, public dcdr_write_restart(qs_env, linres_section, vec, lambda, beta, tag)
Copied from linres_write_restart.
Definition qs_dcdr_utils.F:299
qs_dcdr_utils::dcdr_env_init
subroutine, public dcdr_env_init(dcdr_env, qs_env)
Initialize the dcdr environment.
Definition qs_dcdr_utils.F:653
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public 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_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, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_kinetic
Calculation of kinetic energy matrix and forces.
Definition qs_kinetic.F:15
qs_kinetic::build_kinetic_matrix
subroutine, public build_kinetic_matrix(ks_env, matrix_t, matrixkp_t, matrix_name, basis_type, sab_nl, calculate_forces, matrix_p, matrixkp_p, eps_filter, nderivative)
Calculation of the kinetic energy matrix over Cartesian Gaussian functions.
Definition qs_kinetic.F:101
qs_ks_types
Definition qs_ks_types.F:15
qs_linres_types
Type definitiona for linear response calculations.
Definition qs_linres_types.F:12
qs_loc_types
New version of the module for the localization of the molecular orbitals This should be able to use d...
Definition qs_loc_types.F:25
qs_loc_types::get_qs_loc_env
subroutine, public get_qs_loc_env(qs_loc_env, cell, local_molecules, localized_wfn_control, moloc_coeff, op_sm_set, op_fm_set, para_env, particle_set, weights, dim_op)
...
Definition qs_loc_types.F:317
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_moments
Calculates the moment integrals <a|r^m|b> and <a|r x d/dr|b>
Definition qs_moments.F:14
qs_moments::build_local_moment_matrix
subroutine, public build_local_moment_matrix(qs_env, moments, nmoments, ref_point, ref_points, basis_type)
...
Definition qs_moments.F:560
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_overlap
Calculation of overlap matrix, its derivatives and forces.
Definition qs_overlap.F:19
qs_overlap::build_overlap_matrix
subroutine, public build_overlap_matrix(ks_env, matrix_s, matrixkp_s, matrix_name, nderivative, basis_type_a, basis_type_b, sab_nl, calculate_forces, matrix_p, matrixkp_p)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition qs_overlap.F:120
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::xstring
elemental subroutine, public xstring(string, ia, ib)
...
Definition string_utilities.F:3382
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_result_types::cp_result_type
contains arbitrary information which need to be stored
Definition cp_result_types.F:73
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
molecule_types::molecule_type
Definition molecule_types.F:110
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:136
qs_linres_types::dcdr_env_type
Definition qs_linres_types.F:247
qs_linres_types::linres_control_type
General settings for linear response calculations.
Definition qs_linres_types.F:53
qs_loc_types::localized_wfn_control_type
A type that holds controlling information for the calculation of the spread of wfn and the optimizati...
Definition qs_loc_types.F:121
qs_loc_types::qs_loc_env_type
contains all the info needed by quickstep to calculate the spread of a selected set of orbitals and i...
Definition qs_loc_types.F:80
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67