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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_core_matrices, ONLY: kinetic_energy_matrix
68 USE qs_environment_types, ONLY: get_qs_env,&
69 qs_environment_type
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 vecbuffer = 0.0_dp
232 !
233 ! read headers
234 IF (rst_unit > 0) READ (rst_unit, iostat=iostat) lambda_tmp, beta_tmp, nspins_tmp, nao_tmp
235 CALL para_env%bcast(iostat)
236 CALL para_env%bcast(beta_tmp)
237 CALL para_env%bcast(lambda_tmp)
238 CALL para_env%bcast(nspins_tmp)
239 CALL para_env%bcast(nao_tmp)
240
241 ! check that the number nao, nmo and nspins are
242 ! the same as in the current mos
243 IF (nspins_tmp /= nspins) THEN
244 cpabort("nspins not consistent")
245 END IF
246 IF (nao_tmp /= nao) cpabort("nao not consistent")
247 ! check that it's the right file
248 ! the same as in the current mos
249 IF (lambda_tmp /= lambda) cpabort("lambda not consistent")
250 IF (beta_tmp /= beta) cpabort("beta not consistent")
251 !
252 DO ispin = 1, nspins
253 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
254 CALL cp_fm_get_info(mo_coeff, ncol_global=nmo)
255 !
256 IF (rst_unit > 0) READ (rst_unit) nmo_tmp
257 CALL para_env%bcast(nmo_tmp)
258 IF (nmo_tmp /= nmo) cpabort("nmo not consistent")
259 !
260 ! read the response
261 DO i = 1, nmo, max(max_block, 1)
262 i_block = min(max_block, nmo - i + 1)
263 DO j = 1, i_block
264 IF (rst_unit > 0) READ (rst_unit) vecbuffer(1:nao, j)
265 END DO
266 CALL para_env%bcast(vecbuffer)
267 CALL cp_fm_set_submatrix(vec(ispin), vecbuffer, 1, i, nao, i_block)
268 END DO
269 END DO
270
271 IF (iostat /= 0) THEN
272 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
273 "LINRES| Restart file <"//trim(adjustl(filename))//"> not found"
274 END IF
275
276 DEALLOCATE (vecbuffer)
277
278 END IF
279
280 IF (para_env%is_source()) THEN
281 IF (file_exists) CALL close_file(unit_number=rst_unit)
282 END IF
283
284 CALL timestop(handle)
285
286 END SUBROUTINE dcdr_read_restart
287
288! **************************************************************************************************
289!> \brief Copied from linres_write_restart
290!> \param qs_env ...
291!> \param linres_section ...
292!> \param vec ...
293!> \param lambda ...
294!> \param beta ...
295!> \param tag ...
296!> \note Adapted from linres_read_restart (ED)
297!> Would be nice not to crash but to start from zero if the present file doesn't match.
298! **************************************************************************************************
299 SUBROUTINE dcdr_write_restart(qs_env, linres_section, vec, lambda, beta, tag)
300 TYPE(qs_environment_type), POINTER :: qs_env
301 TYPE(section_vals_type), POINTER :: linres_section
302 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: vec
303 INTEGER, INTENT(IN) :: lambda, beta
304 CHARACTER(LEN=*) :: tag
305
306 CHARACTER(LEN=*), PARAMETER :: routinen = 'dcdr_write_restart'
307
308 CHARACTER(LEN=default_path_length) :: filename
309 CHARACTER(LEN=default_string_length) :: my_middle, my_pos, my_status
310 INTEGER :: handle, i, i_block, ia, ie, iounit, &
311 ispin, j, max_block, nao, nmo, nspins, &
312 rst_unit
313 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
314 TYPE(cp_fm_type), POINTER :: mo_coeff
315 TYPE(cp_logger_type), POINTER :: logger
316 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
317 TYPE(mp_para_env_type), POINTER :: para_env
318 TYPE(section_vals_type), POINTER :: print_key
319
320 NULLIFY (logger, mo_coeff, mos, para_env, print_key, vecbuffer)
321
322 CALL timeset(routinen, handle)
323
324 logger => cp_get_default_logger()
325
326 IF (btest(cp_print_key_should_output(logger%iter_info, linres_section, "PRINT%RESTART", &
327 used_print_key=print_key), &
328 cp_p_file)) THEN
329
330 iounit = cp_print_key_unit_nr(logger, linres_section, &
331 "PRINT%PROGRAM_RUN_INFO", extension=".Log")
332
333 CALL get_qs_env(qs_env=qs_env, &
334 mos=mos, &
335 para_env=para_env)
336
337 nspins = SIZE(mos)
338
339 my_status = "REPLACE"
340 my_pos = "REWIND"
341 CALL xstring(tag, ia, ie)
342 my_middle = "RESTART-"//tag(ia:ie)//trim("-")//trim(adjustl(cp_to_string(beta))) &
343 //trim("-")//trim(adjustl(cp_to_string(lambda)))
344 rst_unit = cp_print_key_unit_nr(logger, linres_section, "PRINT%RESTART", &
345 extension=".lr", middle_name=trim(my_middle), file_status=trim(my_status), &
346 file_position=trim(my_pos), file_action="WRITE", file_form="UNFORMATTED")
347
348 filename = cp_print_key_generate_filename(logger, print_key, &
349 extension=".lr", middle_name=trim(my_middle), my_local=.false.)
350
351 IF (iounit > 0) THEN
352 WRITE (unit=iounit, fmt="(T2,A)") &
353 "LINRES| Writing response functions to the restart file <"//trim(adjustl(filename))//">"
354 END IF
355
356 !
357 ! write data to file
358 ! use the scalapack block size as a default for buffering columns
359 CALL get_mo_set(mos(1), mo_coeff=mo_coeff)
360 CALL cp_fm_get_info(mo_coeff, nrow_global=nao, ncol_block=max_block)
361 ALLOCATE (vecbuffer(nao, max_block))
362
363 IF (rst_unit > 0) WRITE (rst_unit) lambda, beta, nspins, nao
364
365 DO ispin = 1, nspins
366 CALL cp_fm_get_info(vec(ispin), ncol_global=nmo)
367
368 IF (rst_unit > 0) WRITE (rst_unit) nmo
369
370 DO i = 1, nmo, max(max_block, 1)
371 i_block = min(max_block, nmo - i + 1)
372 CALL cp_fm_get_submatrix(vec(ispin), vecbuffer, 1, i, nao, i_block)
373 ! doing this in one write would increase efficiency, but breaks RESTART compatibility.
374 ! to old ones, and in cases where max_block is different between runs, as might happen during
375 ! restarts with a different number of CPUs
376 DO j = 1, i_block
377 IF (rst_unit > 0) WRITE (rst_unit) vecbuffer(1:nao, j)
378 END DO
379 END DO
380 END DO
381
382 DEALLOCATE (vecbuffer)
383
384 CALL cp_print_key_finished_output(rst_unit, logger, linres_section, &
385 "PRINT%RESTART")
386 END IF
387
388 CALL timestop(handle)
389
390 END SUBROUTINE dcdr_write_restart
391
392! **************************************************************************************************
393!> \brief Print the APT and sum rules
394!> \param dcdr_env ...
395!> \param qs_env ...
396!> \author Edward Ditler
397! **************************************************************************************************
398 SUBROUTINE dcdr_print(dcdr_env, qs_env)
399 TYPE(dcdr_env_type) :: dcdr_env
400 TYPE(qs_environment_type), POINTER :: qs_env
401
402 CHARACTER(LEN=default_string_length) :: description
403 INTEGER :: alpha, beta, delta, gamma, i, k, l, &
404 lambda, natom, nsubset, output_unit
405 REAL(dp), DIMENSION(:, :, :), POINTER :: apt_el_dcdr, apt_nuc_dcdr, apt_total_dcdr
406 REAL(dp), DIMENSION(:, :, :, :), POINTER :: apt_center_dcdr, apt_subset_dcdr
407 REAL(kind=dp), DIMENSION(3, 3) :: sum_rule_0, sum_rule_1, sum_rule_2
408 TYPE(cp_logger_type), POINTER :: logger
409 TYPE(cp_result_type), POINTER :: results
410 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
411 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
412 TYPE(section_vals_type), POINTER :: dcdr_section
413
414 NULLIFY (logger)
415
416 logger => cp_get_default_logger()
417 output_unit = cp_logger_get_default_io_unit(logger)
418
419 dcdr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES%DCDR")
420
421 NULLIFY (particle_set)
422 CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, molecule_set=molecule_set)
423 natom = SIZE(particle_set)
424 nsubset = SIZE(molecule_set)
425
426 apt_el_dcdr => dcdr_env%apt_el_dcdr
427 apt_nuc_dcdr => dcdr_env%apt_nuc_dcdr
428 apt_total_dcdr => dcdr_env%apt_total_dcdr
429 apt_subset_dcdr => dcdr_env%apt_el_dcdr_per_subset
430 apt_center_dcdr => dcdr_env%apt_el_dcdr_per_center
431
432 IF (dcdr_env%localized_psi0) THEN
433 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, "(A)") 'APT | Write the final apt matrix per atom per subset'
434 DO k = 1, natom
435 DO l = 1, nsubset
436 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, *) 'APT | Subset', l
437 DO i = 1, 3
438 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, "(A,I3,F15.6,F15.6,F15.6)") &
439 'APT | apt_subset ', i, apt_subset_dcdr(i, :, k, l)
440 END DO
441 END DO
442 END DO
443 END IF
444
445 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, "(A)") &
446 'APT | Write the final apt matrix per atom (Position perturbation)'
447 DO l = 1, natom
448 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, "(A,I3,A,F15.6)") &
449 'APT | Atom', l, ' - GAPT ', &
450 (apt_total_dcdr(1, 1, l) &
451 + apt_total_dcdr(2, 2, l) &
452 + apt_total_dcdr(3, 3, l))/3._dp
453 DO i = 1, 3
454 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, "(A,F15.6,F15.6,F15.6)") "APT | ", apt_total_dcdr(i, :, l)
455 END DO
456 END DO
457
458 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, "(A)") 'APT | Write the total apt matrix'
459 DO i = 1, 3
460 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, &
461 "(A,F15.6,F15.6,F15.6)") "APT | ", sum(apt_total_dcdr(i, :, :), dim=2)
462 END DO
463 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, "(A)") 'APT | End Write the final apt matrix'
464
465 ! Get the dipole
466 CALL get_qs_env(qs_env, results=results)
467 description = "[DIPOLE]"
468 CALL get_results(results=results, description=description, values=dcdr_env%dipole_pos(1:3))
469
470 ! Sum rules [for all alpha, beta]
471 sum_rule_0 = 0._dp
472 sum_rule_1 = 0._dp
473 sum_rule_2 = 0._dp
474
475 DO alpha = 1, 3
476 DO beta = 1, 3
477 ! 0: sum_lambda apt(alpha, beta, lambda)
478 DO lambda = 1, natom
479 sum_rule_0(alpha, beta) = sum_rule_0(alpha, beta) &
480 + apt_total_dcdr(alpha, beta, lambda)
481 END DO
482
483 ! 1: sum_gamma epsilon_(alpha beta gamma) mu_gamma
484 DO gamma = 1, 3
485 sum_rule_1(alpha, beta) = sum_rule_1(alpha, beta) &
486 + levi_civita(alpha, beta, gamma)*dcdr_env%dipole_pos(gamma)
487 END DO
488
489 ! 2: sum_(lambda gamma delta) R^lambda_gamma apt(delta, alpha, lambda)
490 DO lambda = 1, natom
491 DO gamma = 1, 3
492 DO delta = 1, 3
493 sum_rule_2(alpha, beta) = sum_rule_2(alpha, beta) &
494 + levi_civita(beta, gamma, delta) &
495 *particle_set(lambda)%r(gamma) &
496 *apt_total_dcdr(delta, alpha, lambda)
497 END DO
498 END DO
499 END DO
500
501 END DO ! beta
502 END DO ! alpha
503
504 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, "(A)") "APT | Position perturbation sum rules"
505 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, "(A,T18,A,T34,A,T49,A)") &
506 "APT |", "Total APT", "Dipole", "R * APT"
507 DO alpha = 1, 3
508 DO beta = 1, 3
509 IF (dcdr_env%output_unit > 0) WRITE (dcdr_env%output_unit, &
510 "(A,I3,I3,F15.6,F15.6,F15.6)") &
511 "APT | ", &
512 alpha, beta, &
513 sum_rule_0(alpha, beta), &
514 sum_rule_1(alpha, beta), &
515 sum_rule_2(alpha, beta)
516 END DO
517 END DO
518
519 END SUBROUTINE dcdr_print
520
521! **************************************************************************************************
522!> \brief ...
523!> \param r ...
524!> \param cell ...
525!> \param r_shifted ...
526! **************************************************************************************************
527 SUBROUTINE shift_wannier_into_cell(r, cell, r_shifted)
528 REAL(dp), DIMENSION(3), INTENT(in) :: r
529 TYPE(cell_type), INTENT(in), POINTER :: cell
530 REAL(dp), DIMENSION(3), INTENT(out) :: r_shifted
531
532 INTEGER :: i
533 REAL(kind=dp), DIMENSION(3) :: abc
534
535 ! Only orthorombic cell for now
536 CALL get_cell(cell, abc=abc)
537
538 DO i = 1, 3
539 IF (r(i) < 0._dp) THEN
540 r_shifted(i) = r(i) + abc(i)
541 ELSE IF (r(i) > abc(i)) THEN
542 r_shifted(i) = r(i) - abc(i)
543 ELSE
544 r_shifted(i) = r(i)
545 END IF
546 END DO
547 END SUBROUTINE shift_wannier_into_cell
548
549! **************************************************************************************************
550!> \brief ...
551!> \param dcdr_env ...
552!> \param qs_env ...
553! **************************************************************************************************
554 SUBROUTINE get_loc_setting(dcdr_env, qs_env)
555 TYPE(dcdr_env_type) :: dcdr_env
556 TYPE(qs_environment_type), POINTER :: qs_env
557
558 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_loc_setting'
559
560 INTEGER :: handle, is, ispin, istate, max_states, &
561 nmo, nmoloc, nstate, nstate_list(2)
562 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: state_list
563 REAL(dp), DIMENSION(:, :), POINTER :: center_array
564 TYPE(linres_control_type), POINTER :: linres_control
565 TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control
566 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
567 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
568 TYPE(section_vals_type), POINTER :: dcdr_section
569
570 CALL timeset(routinen, handle)
571
572 CALL get_qs_env(qs_env=qs_env, &
573 linres_control=linres_control, &
574 mos=mos)
575
576 ! Some checks
577 max_states = 0
578 CALL get_mo_set(mo_set=mos(1), nmo=nmo)
579 max_states = max(max_states, nmo)
580
581 ! check that the number of localized states is equal to the number of states
582 nmoloc = SIZE(linres_control%qs_loc_env%localized_wfn_control%centers_set(1)%array, 2)
583 IF (nmoloc /= nmo) THEN
584 cpabort("The number of localized functions is not equal to the number of states.")
585 END IF
586
587 ! which center for the orbitals shall we use
588 dcdr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES%DCDR")
589 CALL section_vals_val_get(dcdr_section, "ORBITAL_CENTER", i_val=dcdr_env%orb_center)
590 SELECT CASE (dcdr_env%orb_center)
591 CASE (current_orb_center_wannier)
592 dcdr_env%orb_center_name = "WANNIER"
593 CASE DEFAULT
594 cpabort(" ")
595 END SELECT
596
597 qs_loc_env => linres_control%qs_loc_env
598 CALL get_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
599
600 ALLOCATE (dcdr_env%centers_set(dcdr_env%nspins))
601 ALLOCATE (dcdr_env%center_list(dcdr_env%nspins))
602 ALLOCATE (state_list(max_states, dcdr_env%nspins))
603 state_list(:, :) = huge(0)
604 nstate_list(:) = huge(0)
605
606 ! Build the state_list
607 DO ispin = 1, dcdr_env%nspins
608 center_array => localized_wfn_control%centers_set(ispin)%array
609 nstate = 0
610 DO istate = 1, SIZE(center_array, 2)
611 nstate = nstate + 1
612 state_list(nstate, ispin) = istate
613 END DO
614 nstate_list(ispin) = nstate
615
616 ! clustering the states
617 nstate = nstate_list(ispin)
618 dcdr_env%nstates(ispin) = nstate
619
620 ALLOCATE (dcdr_env%center_list(ispin)%array(2, nstate + 1))
621 ALLOCATE (dcdr_env%centers_set(ispin)%array(3, nstate))
622 dcdr_env%center_list(ispin)%array(:, :) = huge(0)
623 dcdr_env%centers_set(ispin)%array(:, :) = huge(0.0_dp)
624
625 center_array => localized_wfn_control%centers_set(ispin)%array
626
627 ! point to the psi0 centers
628 SELECT CASE (dcdr_env%orb_center)
629 CASE (current_orb_center_wannier)
630 ! use the wannier center as -center-
631 dcdr_env%nbr_center(ispin) = nstate
632 DO is = 1, nstate
633 istate = state_list(is, 1)
634 dcdr_env%centers_set(ispin)%array(1:3, is) = center_array(1:3, istate)
635 dcdr_env%center_list(ispin)%array(1, is) = is
636 dcdr_env%center_list(ispin)%array(2, is) = istate
637 END DO
638 dcdr_env%center_list(ispin)%array(1, nstate + 1) = nstate + 1
639
640 CASE DEFAULT
641 cpabort("Unknown orbital center...")
642 END SELECT
643 END DO
644
645 CALL timestop(handle)
646 END SUBROUTINE get_loc_setting
647
648! **************************************************************************************************
649!> \brief Initialize the dcdr environment
650!> \param dcdr_env ...
651!> \param qs_env ...
652! **************************************************************************************************
653 SUBROUTINE dcdr_env_init(dcdr_env, qs_env)
654 TYPE(dcdr_env_type) :: dcdr_env
655 TYPE(qs_environment_type), POINTER :: qs_env
656
657 CHARACTER(LEN=*), PARAMETER :: routinen = 'dcdr_env_init'
658
659 INTEGER :: handle, homo, i, isize, ispin, j, jg, &
660 n_rep, nao, natom, nmo, nspins, &
661 nsubset, output_unit, reference, &
662 unit_number
663 INTEGER, DIMENSION(:), POINTER :: tmplist
664 LOGICAL :: explicit
665 REAL(kind=dp), DIMENSION(:), POINTER :: ref_point
666 TYPE(cp_fm_type) :: buf
667 TYPE(cp_fm_type), POINTER :: mo_coeff
668 TYPE(cp_logger_type), POINTER :: logger
669 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
670 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p
671 TYPE(dft_control_type), POINTER :: dft_control
672 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
673 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
674 TYPE(mp_para_env_type), POINTER :: para_env
675 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
676 POINTER :: sab_all, sab_orb
677 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
678 TYPE(qs_ks_env_type), POINTER :: ks_env
679 TYPE(section_vals_type), POINTER :: dcdr_section, loc_section, lr_section
680
681 CALL timeset(routinen, handle)
682
683 ! Set up the logger
684 NULLIFY (logger, loc_section, dcdr_section, lr_section)
685 logger => cp_get_default_logger()
686 loc_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES%LOCALIZE")
687 dcdr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES%DCDR")
688 dcdr_env%output_unit = cp_print_key_unit_nr(logger, dcdr_section, "PRINT%APT", &
689 extension=".data", middle_name="dcdr", log_filename=.false., &
690 file_position="REWIND", file_status="REPLACE")
691
692 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
693 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
694 extension=".linresLog")
695 unit_number = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", extension=".linresLog")
696
697 IF (output_unit > 0) THEN
698 WRITE (output_unit, "(/,T20,A,/)") "*** Start DCDR calculation ***"
699 END IF
700
701 NULLIFY (ks_env, dft_control, sab_orb, sab_all, particle_set, molecule_set, matrix_s, matrix_ks, mos, para_env)
702 CALL get_qs_env(qs_env=qs_env, &
703 ks_env=ks_env, &
704 dft_control=dft_control, &
705 sab_orb=sab_orb, &
706 sab_all=sab_all, &
707 particle_set=particle_set, &
708 molecule_set=molecule_set, &
709 matrix_s=matrix_s, &
710 matrix_ks=matrix_ks, &
711 mos=mos, &
712 para_env=para_env)
713
714 natom = SIZE(particle_set)
715 nsubset = SIZE(molecule_set)
716 nspins = dft_control%nspins
717 dcdr_env%nspins = dft_control%nspins
718
719 NULLIFY (dcdr_env%matrix_s)
720 CALL build_overlap_matrix(ks_env, matrix_s=dcdr_env%matrix_s, &
721 matrix_name="OVERLAP MATRIX", &
722 nderivative=1, &
723 basis_type_a="ORB", &
724 basis_type_b="ORB", &
725 sab_nl=sab_orb)
726
727 NULLIFY (dcdr_env%matrix_t)
728 NULLIFY (matrix_p)
729 CALL kinetic_energy_matrix(qs_env, matrix_t=dcdr_env%matrix_t, matrix_p=matrix_p, &
730 matrix_name="KINETIC ENERGY MATRIX", &
731 calculate_forces=.false., &
732 basis_type="ORB", &
733 sab_orb=sab_orb, &
734 nderivative=1, &
735 eps_filter=dft_control%qs_control%eps_filter_matrix)
736
737! CALL build_kinetic_matrix(ks_env, matrix_t=dcdr_env%matrix_t, &
738! matrix_name="KINETIC ENERGY MATRIX", &
739! basis_type="ORB", &
740! sab_nl=sab_orb, nderivative=1, &
741! eps_filter=dft_control%qs_control%eps_filter_matrix)
742
743 ! Get inputs
744 CALL section_vals_val_get(dcdr_section, "DISTRIBUTED_ORIGIN", l_val=dcdr_env%distributed_origin)
745 CALL section_vals_val_get(loc_section, "_SECTION_PARAMETERS_", l_val=dcdr_env%localized_psi0)
746 CALL section_vals_val_get(lr_section, "RESTART", l_val=qs_env%linres_control%linres_restart)
747 CALL section_vals_val_get(dcdr_section, "Z_MATRIX_METHOD", l_val=dcdr_env%z_matrix_method)
748
749 dcdr_env%ref_point = 0._dp
750
751 ! List of atoms
752 NULLIFY (tmplist)
753 isize = 0
754 CALL section_vals_val_get(dcdr_section, "LIST_OF_ATOMS", n_rep_val=n_rep)
755 IF (n_rep == 0) THEN
756 ALLOCATE (dcdr_env%list_of_atoms(natom))
757 DO jg = 1, natom
758 dcdr_env%list_of_atoms(jg) = jg
759 END DO
760 ELSE
761 DO jg = 1, n_rep
762 ALLOCATE (dcdr_env%list_of_atoms(isize))
763 CALL section_vals_val_get(dcdr_section, "LIST_OF_ATOMS", i_rep_val=jg, i_vals=tmplist)
764 CALL reallocate(dcdr_env%list_of_atoms, 1, isize + SIZE(tmplist))
765 dcdr_env%list_of_atoms(isize + 1:isize + SIZE(tmplist)) = tmplist
766 isize = SIZE(dcdr_env%list_of_atoms)
767 END DO
768 END IF
769
770 ! Reference point
771 IF (dcdr_env%localized_psi0) THEN
772 ! Get the Wannier localized wave functions and centers
773 CALL get_loc_setting(dcdr_env, qs_env)
774 ELSE
775 ! Get the reference point from the input
776 CALL section_vals_val_get(dcdr_section, "REFERENCE", i_val=reference)
777 CALL section_vals_val_get(dcdr_section, "REFERENCE_POINT", explicit=explicit)
778 IF (explicit) THEN
779 CALL section_vals_val_get(dcdr_section, "REFERENCE_POINT", r_vals=ref_point)
780 ELSE
781 IF (reference == use_mom_ref_user) &
782 cpabort("User-defined reference point should be given explicitly")
783 END IF
784
785 CALL get_reference_point(rpoint=dcdr_env%ref_point, qs_env=qs_env, &
786 reference=reference, &
787 ref_point=ref_point)
788 END IF
789
790 ! Helper matrix structs
791 NULLIFY (dcdr_env%aoao_fm_struct, &
792 dcdr_env%momo_fm_struct, &
793 dcdr_env%likemos_fm_struct, &
794 dcdr_env%homohomo_fm_struct)
795 CALL get_mo_set(mo_set=mos(1), mo_coeff=mo_coeff, &
796 nao=nao, nmo=nmo, homo=homo)
797 CALL cp_fm_struct_create(dcdr_env%aoao_fm_struct, nrow_global=nao, &
798 ncol_global=nao, para_env=para_env, &
799 context=mo_coeff%matrix_struct%context)
800 CALL cp_fm_struct_create(dcdr_env%homohomo_fm_struct, nrow_global=homo, &
801 ncol_global=homo, para_env=para_env, &
802 context=mo_coeff%matrix_struct%context)
803 dcdr_env%nao = nao
804
805 ALLOCATE (dcdr_env%nmo(nspins))
806 ALLOCATE (dcdr_env%momo_fm_struct(nspins))
807 ALLOCATE (dcdr_env%likemos_fm_struct(nspins))
808 DO ispin = 1, nspins
809 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
810 nao=nao, nmo=nmo, homo=homo)
811 CALL cp_fm_struct_create(dcdr_env%momo_fm_struct(ispin)%struct, nrow_global=nmo, &
812 ncol_global=nmo, para_env=para_env, &
813 context=mo_coeff%matrix_struct%context)
814 CALL cp_fm_struct_create(dcdr_env%likemos_fm_struct(ispin)%struct, &
815 template_fmstruct=mo_coeff%matrix_struct)
816 dcdr_env%nmo(ispin) = nmo
817 END DO
818
819 ! Fields of reals
820 ALLOCATE (dcdr_env%deltaR(3, natom))
821 ALLOCATE (dcdr_env%delta_basis_function(3, natom))
822 ALLOCATE (dcdr_env%apt_el_dcdr(3, 3, natom))
823 ALLOCATE (dcdr_env%apt_nuc_dcdr(3, 3, natom))
824 ALLOCATE (dcdr_env%apt_total_dcdr(3, 3, natom))
825
826 dcdr_env%apt_el_dcdr = 0._dp
827 dcdr_env%apt_nuc_dcdr = 0._dp
828 dcdr_env%apt_total_dcdr = 0._dp
829
830 dcdr_env%deltaR = 0.0_dp
831 dcdr_env%delta_basis_function = 0._dp
832
833 ! Localization
834 IF (dcdr_env%localized_psi0) THEN
835 ALLOCATE (dcdr_env%apt_el_dcdr_per_center(3, 3, natom, dcdr_env%nbr_center(1)))
836 ALLOCATE (dcdr_env%apt_el_dcdr_per_subset(3, 3, natom, nsubset))
837 ALLOCATE (dcdr_env%apt_subset(3, 3, natom, nsubset))
838 dcdr_env%apt_el_dcdr_per_center = 0._dp
839 dcdr_env%apt_el_dcdr_per_subset = 0._dp
840 dcdr_env%apt_subset = 0.0_dp
841 END IF
842
843 ! Full matrices
844 ALLOCATE (dcdr_env%mo_coeff(nspins))
845 ALLOCATE (dcdr_env%dCR(nspins))
846 ALLOCATE (dcdr_env%dCR_prime(nspins))
847 ALLOCATE (dcdr_env%chc(nspins))
848 ALLOCATE (dcdr_env%op_dR(nspins))
849
850 DO ispin = 1, nspins
851 CALL cp_fm_create(dcdr_env%dCR(ispin), dcdr_env%likemos_fm_struct(ispin)%struct, set_zero=.true.)
852 CALL cp_fm_create(dcdr_env%dCR_prime(ispin), dcdr_env%likemos_fm_struct(ispin)%struct, set_zero=.true.)
853 CALL cp_fm_create(dcdr_env%mo_coeff(ispin), dcdr_env%likemos_fm_struct(ispin)%struct, set_zero=.true.)
854 CALL cp_fm_create(dcdr_env%chc(ispin), dcdr_env%momo_fm_struct(ispin)%struct, set_zero=.true.)
855 CALL cp_fm_create(dcdr_env%op_dR(ispin), dcdr_env%likemos_fm_struct(ispin)%struct, set_zero=.true.)
856
857 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
858 CALL cp_fm_to_fm(mo_coeff, dcdr_env%mo_coeff(ispin))
859 END DO
860
861 IF (dcdr_env%z_matrix_method) THEN
862 ALLOCATE (dcdr_env%matrix_m_alpha(3, nspins))
863 DO i = 1, 3
864 DO ispin = 1, nspins
865 CALL cp_fm_create(dcdr_env%matrix_m_alpha(i, ispin), dcdr_env%likemos_fm_struct(1)%struct)
866 CALL cp_fm_set_all(dcdr_env%matrix_m_alpha(i, ispin), 0.0_dp)
867 END DO
868 END DO
869 END IF
870
871 ! DBCSR matrices
872 NULLIFY (dcdr_env%hamiltonian1)
873 NULLIFY (dcdr_env%moments)
874 NULLIFY (dcdr_env%matrix_difdip)
875 NULLIFY (dcdr_env%matrix_core_charge_1)
876 NULLIFY (dcdr_env%matrix_s1)
877 NULLIFY (dcdr_env%matrix_t1)
878 NULLIFY (dcdr_env%matrix_apply_op_constant)
879 NULLIFY (dcdr_env%matrix_d_vhxc_dR)
880 NULLIFY (dcdr_env%matrix_vhxc_perturbed_basis)
881 NULLIFY (dcdr_env%matrix_hc)
882 NULLIFY (dcdr_env%matrix_ppnl_1)
883 CALL dbcsr_allocate_matrix_set(dcdr_env%perturbed_dm_correction, nspins)
884 CALL dbcsr_allocate_matrix_set(dcdr_env%hamiltonian1, nspins)
885 CALL dbcsr_allocate_matrix_set(dcdr_env%moments, 3)
886 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_difdip, 3, 3)
887 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_core_charge_1, 3)
888 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_nosym_temp, 3)
889 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_nosym_temp2, 3)
890 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_s1, 4)
891 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_t1, 4)
892 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_apply_op_constant, nspins)
893 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_d_vhxc_dR, 3, nspins)
894 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_vhxc_perturbed_basis, nspins, 6)
895 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_hc, 3)
896 CALL dbcsr_allocate_matrix_set(dcdr_env%matrix_ppnl_1, 3)
897
898 ! temporary no_symmetry matrix:
899 DO i = 1, 3
900 CALL dbcsr_init_p(dcdr_env%matrix_nosym_temp(i)%matrix)
901 CALL dbcsr_create(dcdr_env%matrix_nosym_temp(i)%matrix, template=matrix_ks(1)%matrix, &
902 matrix_type=dbcsr_type_no_symmetry)
903 CALL cp_dbcsr_alloc_block_from_nbl(dcdr_env%matrix_nosym_temp(i)%matrix, sab_all)
904 CALL dbcsr_set(dcdr_env%matrix_nosym_temp(i)%matrix, 0._dp)
905
906 CALL dbcsr_init_p(dcdr_env%matrix_nosym_temp2(i)%matrix)
907 CALL dbcsr_create(dcdr_env%matrix_nosym_temp2(i)%matrix, template=matrix_ks(1)%matrix, &
908 matrix_type=dbcsr_type_no_symmetry)
909 CALL cp_dbcsr_alloc_block_from_nbl(dcdr_env%matrix_nosym_temp2(i)%matrix, sab_all)
910 CALL dbcsr_set(dcdr_env%matrix_nosym_temp2(i)%matrix, 0._dp)
911 END DO
912
913 ! moments carry the result of build_local_moment_matrix
914 DO i = 1, 3
915 CALL dbcsr_init_p(dcdr_env%moments(i)%matrix)
916 CALL dbcsr_copy(dcdr_env%moments(i)%matrix, matrix_ks(1)%matrix, "dcdr_env%moments")
917 CALL dbcsr_set(dcdr_env%moments(i)%matrix, 0.0_dp)
918 END DO
919 CALL build_local_moment_matrix(qs_env, dcdr_env%moments, 1, ref_point=[0._dp, 0._dp, 0._dp])
920
921 DO i = 1, 3
922 DO j = 1, 3
923 CALL dbcsr_init_p(dcdr_env%matrix_difdip(i, j)%matrix)
924 CALL dbcsr_copy(dcdr_env%matrix_difdip(i, j)%matrix, dcdr_env%matrix_nosym_temp(1)%matrix)
925 CALL dbcsr_set(dcdr_env%matrix_difdip(i, j)%matrix, 0.0_dp)
926 END DO
927 END DO
928
929 DO ispin = 1, nspins
930 CALL dbcsr_init_p(dcdr_env%hamiltonian1(ispin)%matrix)
931 CALL dbcsr_init_p(dcdr_env%perturbed_dm_correction(ispin)%matrix)
932 CALL dbcsr_init_p(dcdr_env%matrix_apply_op_constant(ispin)%matrix)
933 CALL dbcsr_copy(dcdr_env%matrix_apply_op_constant(ispin)%matrix, matrix_ks(1)%matrix)
934 CALL dbcsr_copy(dcdr_env%perturbed_dm_correction(ispin)%matrix, matrix_ks(1)%matrix)
935 END DO
936
937 ! overlap/kinetic matrix: s(1) normal overlap matrix;
938 ! s(2:4) derivatives wrt. nuclear coordinates
939 CALL dbcsr_init_p(dcdr_env%matrix_s1(1)%matrix)
940 CALL dbcsr_init_p(dcdr_env%matrix_t1(1)%matrix)
941
942 CALL dbcsr_copy(dcdr_env%matrix_s1(1)%matrix, matrix_s(1)%matrix)
943 CALL dbcsr_copy(dcdr_env%matrix_t1(1)%matrix, dcdr_env%matrix_t(1)%matrix)
944
945 DO i = 2, 4
946 CALL dbcsr_init_p(dcdr_env%matrix_s1(i)%matrix)
947 CALL dbcsr_copy(dcdr_env%matrix_s1(i)%matrix, dcdr_env%matrix_nosym_temp(1)%matrix)
948
949 CALL dbcsr_init_p(dcdr_env%matrix_t1(i)%matrix)
950 CALL dbcsr_copy(dcdr_env%matrix_t1(i)%matrix, dcdr_env%matrix_nosym_temp(1)%matrix)
951 END DO
952
953 ! j=1...3: derivative wrt nucleus A, 4...6: wrt nucleus B
954 DO ispin = 1, nspins
955 DO j = 1, 6
956 CALL dbcsr_init_p(dcdr_env%matrix_vhxc_perturbed_basis(ispin, j)%matrix)
957 CALL dbcsr_copy(dcdr_env%matrix_vhxc_perturbed_basis(ispin, j)%matrix, dcdr_env%matrix_s1(1)%matrix)
958 END DO
959 END DO
960
961 DO i = 1, 3
962 CALL dbcsr_init_p(dcdr_env%matrix_hc(i)%matrix)
963 CALL dbcsr_create(dcdr_env%matrix_hc(i)%matrix, template=matrix_ks(1)%matrix, &
964 matrix_type=dbcsr_type_symmetric)
965 CALL cp_dbcsr_alloc_block_from_nbl(dcdr_env%matrix_hc(i)%matrix, sab_orb)
966 CALL dbcsr_set(dcdr_env%matrix_hc(i)%matrix, 0.0_dp)
967 END DO
968
969 DO i = 1, 3
970 CALL dbcsr_init_p(dcdr_env%matrix_ppnl_1(i)%matrix)
971 CALL dbcsr_create(dcdr_env%matrix_ppnl_1(i)%matrix, template=matrix_ks(1)%matrix, &
972 matrix_type=dbcsr_type_symmetric)
973 CALL cp_dbcsr_alloc_block_from_nbl(dcdr_env%matrix_ppnl_1(i)%matrix, sab_orb)
974 CALL dbcsr_set(dcdr_env%matrix_ppnl_1(i)%matrix, 0.0_dp)
975 END DO
976
977 DO i = 1, 3
978 DO ispin = 1, nspins
979 CALL dbcsr_init_p(dcdr_env%matrix_d_vhxc_dR(i, ispin)%matrix)
980 CALL dbcsr_copy(dcdr_env%matrix_d_vhxc_dR(i, ispin)%matrix, dcdr_env%matrix_s1(1)%matrix)
981 END DO
982
983 CALL dbcsr_init_p(dcdr_env%matrix_core_charge_1(i)%matrix)
984 CALL dbcsr_copy(dcdr_env%matrix_core_charge_1(i)%matrix, dcdr_env%matrix_s1(1)%matrix)
985 CALL dbcsr_set(dcdr_env%matrix_core_charge_1(i)%matrix, 0.0_dp)
986 END DO
987
988 ! CHC
989 DO ispin = 1, nspins
990 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=nmo)
991 CALL cp_fm_create(buf, dcdr_env%likemos_fm_struct(ispin)%struct)
992
993 CALL cp_dbcsr_sm_fm_multiply(matrix_ks(ispin)%matrix, mo_coeff, buf, nmo)
994 ! chc = mo * matrix_ks * mo
995 CALL parallel_gemm('T', 'N', nmo, nmo, nao, &
996 1.0_dp, mo_coeff, buf, &
997 0.0_dp, dcdr_env%chc(ispin))
998
999 CALL cp_fm_release(buf)
1000 END DO
1001
1002 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
1003 "PRINT%PROGRAM_RUN_INFO")
1004
1005 CALL timestop(handle)
1006 END SUBROUTINE dcdr_env_init
1007
1008! **************************************************************************************************
1009!> \brief Deallocate the dcdr environment
1010!> \param qs_env ...
1011!> \param dcdr_env ...
1012! **************************************************************************************************
1013 SUBROUTINE dcdr_env_cleanup(qs_env, dcdr_env)
1014
1015 TYPE(qs_environment_type), POINTER :: qs_env
1016 TYPE(dcdr_env_type) :: dcdr_env
1017
1018 INTEGER :: ispin
1019 TYPE(cp_logger_type), POINTER :: logger
1020 TYPE(section_vals_type), POINTER :: dcdr_section
1021
1022 ! Destroy the logger
1023 logger => cp_get_default_logger()
1024 dcdr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES%DCDR")
1025 CALL cp_print_key_finished_output(dcdr_env%output_unit, logger, dcdr_section, "PRINT%APT")
1026
1027 DEALLOCATE (dcdr_env%list_of_atoms)
1028
1029 CALL cp_fm_struct_release(dcdr_env%aoao_fm_struct)
1030 CALL cp_fm_struct_release(dcdr_env%homohomo_fm_struct)
1031 DO ispin = 1, dcdr_env%nspins
1032 CALL cp_fm_struct_release(dcdr_env%momo_fm_struct(ispin)%struct)
1033 CALL cp_fm_struct_release(dcdr_env%likemos_fm_struct(ispin)%struct)
1034 END DO
1035 DEALLOCATE (dcdr_env%momo_fm_struct)
1036 DEALLOCATE (dcdr_env%likemos_fm_struct)
1037
1038 DEALLOCATE (dcdr_env%deltar)
1039 DEALLOCATE (dcdr_env%delta_basis_function)
1040
1041 IF (dcdr_env%localized_psi0) THEN
1042 ! DEALLOCATE (dcdr_env%psi0_order)
1043 DEALLOCATE (dcdr_env%centers_set(1)%array)
1044 DEALLOCATE (dcdr_env%center_list(1)%array)
1045 DEALLOCATE (dcdr_env%centers_set)
1046 DEALLOCATE (dcdr_env%center_list)
1047 DEALLOCATE (dcdr_env%apt_subset)
1048 END IF
1049
1050 DEALLOCATE (dcdr_env%apt_el_dcdr)
1051 DEALLOCATE (dcdr_env%apt_nuc_dcdr)
1052 DEALLOCATE (dcdr_env%apt_total_dcdr)
1053 IF (dcdr_env%localized_psi0) THEN
1054 DEALLOCATE (dcdr_env%apt_el_dcdr_per_center)
1055 DEALLOCATE (dcdr_env%apt_el_dcdr_per_subset)
1056 END IF
1057
1058 ! Full matrices
1059 CALL cp_fm_release(dcdr_env%dCR)
1060 CALL cp_fm_release(dcdr_env%dCR_prime)
1061 CALL cp_fm_release(dcdr_env%mo_coeff)
1062 CALL cp_fm_release(dcdr_env%chc)
1063 CALL cp_fm_release(dcdr_env%op_dR)
1064
1065 IF (dcdr_env%z_matrix_method) THEN
1066 CALL cp_fm_release(dcdr_env%matrix_m_alpha)
1067 END IF
1068
1069 ! DBCSR matrices
1070 CALL dbcsr_deallocate_matrix_set(dcdr_env%perturbed_dm_correction)
1071 CALL dbcsr_deallocate_matrix_set(dcdr_env%hamiltonian1)
1072 CALL dbcsr_deallocate_matrix_set(dcdr_env%moments)
1073 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_difdip)
1074 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_core_charge_1)
1075 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_nosym_temp)
1076 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_nosym_temp2)
1077 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_s)
1078 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_t)
1079 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_s1)
1080 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_t1)
1081 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_apply_op_constant)
1082 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_d_vhxc_dR)
1083 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_vhxc_perturbed_basis)
1084 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_hc)
1085 CALL dbcsr_deallocate_matrix_set(dcdr_env%matrix_ppnl_1)
1086
1087 END SUBROUTINE dcdr_env_cleanup
1088
1089END MODULE qs_dcdr_utils
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
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:89
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:84
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:39
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:200
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:370
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1194
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:311
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:122
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:504
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:1087
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
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:789
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:556
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:972
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:503
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:498
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_core_matrices
Calculation of the core Hamiltonian integral matrix <a|H|b> over Cartesian Gaussian-type functions.
Definition qs_core_matrices.F:69
qs_core_matrices::kinetic_energy_matrix
subroutine, public kinetic_energy_matrix(qs_env, matrixkp_t, matrix_t, matrix_p, matrix_name, calculate_forces, nderivative, sab_orb, eps_filter, basis_type, debug_forces, debug_stress)
Calculate kinetic energy matrix and possible relativistic correction.
Definition qs_core_matrices.F:396
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:1014
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:399
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:528
qs_dcdr_utils::get_loc_setting
subroutine, public get_loc_setting(dcdr_env, qs_env)
...
Definition qs_dcdr_utils.F:555
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:300
qs_dcdr_utils::dcdr_env_init
subroutine, public dcdr_env_init(dcdr_env, qs_env)
Initialize the dcdr environment.
Definition qs_dcdr_utils.F:654
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, sab_cneo, 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, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_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, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:526
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:399
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:60
cp_control_types::dft_control_type
Definition cp_control_types.F:628
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:115
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:721
molecule_types::molecule_type
Definition molecule_types.F:159
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
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:137
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:47
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67