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qs_mo_io.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Definition and initialisation of the mo data type.
10!> \par History
11!> - adapted to the new QS environment data structure (02.04.2002,MK)
12!> - set_mo_occupation added (17.04.02,MK)
13!> - correct_mo_eigenvalues added (18.04.02,MK)
14!> - calculate_density_matrix moved from qs_scf to here (22.04.02,MK)
15!> - mo_set_p_type added (23.04.02,MK)
16!> - PRIVATE attribute set for TYPE mo_set_type (23.04.02,MK)
17!> - started conversion to LSD (1.2003, Joost VandeVondele)
18!> - Split of from qs_mo_types (07.2014, JGH)
19!> \author Matthias Krack (09.05.2001,MK)
20! **************************************************************************************************
21MODULE qs_mo_io
22
23 USE atomic_kind_types, ONLY: get_atomic_kind
24 USE basis_set_types, ONLY: get_gto_basis_set,&
25 gto_basis_set_p_type,&
26 gto_basis_set_type
27 USE cp_dbcsr_api, ONLY: dbcsr_binary_write,&
28 dbcsr_create,&
29 dbcsr_p_type,&
30 dbcsr_release,&
31 dbcsr_type
32 USE cp_dbcsr_contrib, ONLY: dbcsr_checksum
33 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
34 copy_fm_to_dbcsr,&
35 dbcsr_deallocate_matrix_set
36 USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
37 USE cp_files, ONLY: close_file,&
38 open_file
39 USE cp_fm_types, ONLY: cp_fm_get_info,&
40 cp_fm_get_submatrix,&
41 cp_fm_set_all,&
42 cp_fm_set_submatrix,&
43 cp_fm_to_fm,&
44 cp_fm_type,&
45 cp_fm_write_unformatted
46 USE cp_log_handling, ONLY: cp_get_default_logger,&
47 cp_logger_get_default_unit_nr,&
48 cp_logger_type,&
49 cp_to_string
50 USE cp_output_handling, ONLY: cp_p_file,&
51 cp_print_key_finished_output,&
52 cp_print_key_generate_filename,&
53 cp_print_key_should_output,&
54 cp_print_key_unit_nr
55 USE input_section_types, ONLY: section_vals_get_subs_vals,&
56 section_vals_type,&
57 section_vals_val_get
58 USE kahan_sum, ONLY: accurate_sum
59 USE kinds, ONLY: default_path_length,&
60 default_string_length,&
61 dp
62 USE message_passing, ONLY: mp_para_env_type
63 USE orbital_pointers, ONLY: indco,&
64 nco,&
65 nso
66 USE orbital_symbols, ONLY: cgf_symbol,&
67 sgf_symbol
68 USE orbital_transformation_matrices, ONLY: orbtramat
69 USE particle_types, ONLY: particle_type
70 USE physcon, ONLY: evolt
71 USE qs_density_matrices, ONLY: calculate_density_matrix
72 USE qs_dftb_types, ONLY: qs_dftb_atom_type
73 USE qs_dftb_utils, ONLY: get_dftb_atom_param
74 USE qs_environment_types, ONLY: get_qs_env,&
75 qs_environment_type
76 USE qs_kind_types, ONLY: get_qs_kind,&
77 get_qs_kind_set,&
78 qs_kind_type
79 USE qs_ks_types, ONLY: qs_ks_env_type
80 USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues
81 USE qs_mo_occupation, ONLY: set_mo_occupation
82 USE qs_mo_types, ONLY: get_mo_set,&
83 mo_set_type
84 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
85 release_neighbor_list_sets
86 USE qs_neighbor_lists, ONLY: setup_neighbor_list
87 USE qs_overlap, ONLY: build_overlap_matrix_simple
88#include "./base/base_uses.f90"
89
90 IMPLICIT NONE
91
92 PRIVATE
93
94 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_mo_io'
95
96 PUBLIC :: wfn_restart_file_name, &
97 write_rt_mos_to_restart, &
98 read_rt_mos_from_restart, &
99 write_dm_binary_restart, &
100 write_mo_set_to_output_unit, &
101 write_mo_set_to_restart, &
102 read_mo_set_from_restart, &
103 read_mos_restart_low, &
104 write_mo_set_low
105
106CONTAINS
107
108! **************************************************************************************************
109!> \brief ...
110!> \param mo_array ...
111!> \param particle_set ...
112!> \param dft_section ...
113!> \param qs_kind_set ...
114!> \param matrix_ks ...
115! **************************************************************************************************
116 SUBROUTINE write_mo_set_to_restart(mo_array, particle_set, dft_section, qs_kind_set, matrix_ks)
117
118 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mo_array
119 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
120 TYPE(section_vals_type), POINTER :: dft_section
121 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
122 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
123 POINTER :: matrix_ks
124
125 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_mo_set_to_restart'
126 CHARACTER(LEN=30), DIMENSION(2), PARAMETER :: &
127 keys = ["SCF%PRINT%RESTART_HISTORY", "SCF%PRINT%RESTART "]
128
129 INTEGER :: handle, ikey, ires, ispin
130 TYPE(cp_logger_type), POINTER :: logger
131
132 CALL timeset(routinen, handle)
133
134 logger => cp_get_default_logger()
135
136 IF (btest(cp_print_key_should_output(logger%iter_info, &
137 dft_section, keys(1)), cp_p_file) .OR. &
138 btest(cp_print_key_should_output(logger%iter_info, &
139 dft_section, keys(2)), cp_p_file)) THEN
140
141 IF (mo_array(1)%use_mo_coeff_b) THEN
142 ! we are using the dbcsr mo_coeff
143 ! we copy it to the fm for anycase
144 DO ispin = 1, SIZE(mo_array)
145 IF (.NOT. ASSOCIATED(mo_array(ispin)%mo_coeff_b)) THEN
146 cpassert(.false.)
147 END IF
148 CALL copy_dbcsr_to_fm(mo_array(ispin)%mo_coeff_b, &
149 mo_array(ispin)%mo_coeff) !fm->dbcsr
150 END DO
151 END IF
152
153 DO ikey = 1, SIZE(keys)
154 IF (btest(cp_print_key_should_output(logger%iter_info, &
155 dft_section, keys(ikey)), cp_p_file)) THEN
156 ires = cp_print_key_unit_nr(logger, dft_section, keys(ikey), &
157 extension=".wfn", file_status="REPLACE", file_action="WRITE", &
158 do_backup=.true., file_form="UNFORMATTED")
159 IF (PRESENT(matrix_ks)) THEN
160 CALL write_mo_set_low(mo_array, particle_set=particle_set, qs_kind_set=qs_kind_set, &
161 ires=ires, matrix_ks=matrix_ks)
162 ELSE
163 CALL write_mo_set_low(mo_array, particle_set=particle_set, qs_kind_set=qs_kind_set, &
164 ires=ires)
165 END IF
166 CALL cp_print_key_finished_output(ires, logger, dft_section, trim(keys(ikey)))
167 END IF
168 END DO
169 END IF
170
171 CALL timestop(handle)
172
173 END SUBROUTINE write_mo_set_to_restart
174
175! **************************************************************************************************
176!> \brief calculates density matrix from mo set and writes the density matrix
177!> into a binary restart file
178!> \param mo_array mos
179!> \param dft_section dft input section
180!> \param tmpl_matrix template dbcsr matrix
181!> \author Mohammad Hossein Bani-Hashemian
182! **************************************************************************************************
183 SUBROUTINE write_dm_binary_restart(mo_array, dft_section, tmpl_matrix)
184
185 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mo_array
186 TYPE(section_vals_type), POINTER :: dft_section
187 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: tmpl_matrix
188
189 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_dm_binary_restart'
190
191 CHARACTER(LEN=default_path_length) :: file_name, project_name
192 INTEGER :: handle, ispin, unit_nr
193 LOGICAL :: do_dm_restart
194 REAL(kind=dp) :: cs_pos
195 TYPE(cp_logger_type), POINTER :: logger
196 TYPE(dbcsr_type), POINTER :: matrix_p_tmp
197
198 CALL timeset(routinen, handle)
199 logger => cp_get_default_logger()
200 IF (logger%para_env%is_source()) THEN
201 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
202 ELSE
203 unit_nr = -1
204 END IF
205
206 project_name = logger%iter_info%project_name
207 CALL section_vals_val_get(dft_section, "SCF%PRINT%DM_RESTART_WRITE", l_val=do_dm_restart)
208 NULLIFY (matrix_p_tmp)
209
210 IF (do_dm_restart) THEN
211 ALLOCATE (matrix_p_tmp)
212 DO ispin = 1, SIZE(mo_array)
213 CALL dbcsr_create(matrix_p_tmp, template=tmpl_matrix(ispin)%matrix, name="DM RESTART")
214
215 IF (.NOT. ASSOCIATED(mo_array(ispin)%mo_coeff_b)) cpabort("mo_coeff_b NOT ASSOCIATED")
216
217 CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, mo_array(ispin)%mo_coeff_b)
218 CALL calculate_density_matrix(mo_array(ispin), matrix_p_tmp, &
219 use_dbcsr=.true., retain_sparsity=.false.)
220
221 WRITE (file_name, '(A,I0,A)') trim(project_name)//"_SCF_DM_SPIN_", ispin, "_RESTART.dm"
222 cs_pos = dbcsr_checksum(matrix_p_tmp, pos=.true.)
223 IF (unit_nr > 0) THEN
224 WRITE (unit_nr, '(T2,A,E20.8)') "Writing restart DM "//trim(file_name)//" with checksum: ", cs_pos
225 END IF
226 CALL dbcsr_binary_write(matrix_p_tmp, file_name)
227
228 CALL dbcsr_release(matrix_p_tmp)
229 END DO
230 DEALLOCATE (matrix_p_tmp)
231 END IF
232
233 CALL timestop(handle)
234
235 END SUBROUTINE write_dm_binary_restart
236
237! **************************************************************************************************
238!> \brief ...
239!> \param mo_array ...
240!> \param rt_mos ...
241!> \param particle_set ...
242!> \param dft_section ...
243!> \param qs_kind_set ...
244! **************************************************************************************************
245 SUBROUTINE write_rt_mos_to_restart(mo_array, rt_mos, particle_set, dft_section, qs_kind_set)
246
247 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mo_array
248 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: rt_mos
249 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
250 TYPE(section_vals_type), POINTER :: dft_section
251 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
252
253 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_rt_mos_to_restart'
254 CHARACTER(LEN=43), DIMENSION(2), PARAMETER :: keys = [ &
255 "REAL_TIME_PROPAGATION%PRINT%RESTART_HISTORY", &
256 "REAL_TIME_PROPAGATION%PRINT%RESTART "]
257
258 INTEGER :: handle, ikey, ires
259 TYPE(cp_logger_type), POINTER :: logger
260
261 CALL timeset(routinen, handle)
262 logger => cp_get_default_logger()
263
264 IF (btest(cp_print_key_should_output(logger%iter_info, &
265 dft_section, keys(1)), cp_p_file) .OR. &
266 btest(cp_print_key_should_output(logger%iter_info, &
267 dft_section, keys(2)), cp_p_file)) THEN
268
269 DO ikey = 1, SIZE(keys)
270
271 IF (btest(cp_print_key_should_output(logger%iter_info, &
272 dft_section, keys(ikey)), cp_p_file)) THEN
273 ires = cp_print_key_unit_nr(logger, dft_section, keys(ikey), &
274 extension=".rtpwfn", file_status="REPLACE", file_action="WRITE", &
275 do_backup=.true., file_form="UNFORMATTED")
276 CALL write_mo_set_low(mo_array, qs_kind_set=qs_kind_set, particle_set=particle_set, &
277 ires=ires, rt_mos=rt_mos)
278 CALL cp_print_key_finished_output(ires, logger, dft_section, trim(keys(ikey)))
279 END IF
280 END DO
281 END IF
282
283 CALL timestop(handle)
284
285 END SUBROUTINE write_rt_mos_to_restart
286
287! **************************************************************************************************
288!> \brief ...
289!> \param mo_array ...
290!> \param qs_kind_set ...
291!> \param particle_set ...
292!> \param ires ...
293!> \param rt_mos ...
294!> \param matrix_ks ...
295! **************************************************************************************************
296 SUBROUTINE write_mo_set_low(mo_array, qs_kind_set, particle_set, ires, rt_mos, matrix_ks)
297
298 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mo_array
299 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
300 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
301 INTEGER :: ires
302 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN), &
303 OPTIONAL :: rt_mos
304 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
305 POINTER :: matrix_ks
306
307 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_mo_set_low'
308
309 INTEGER :: handle, iatom, ikind, imat, iset, &
310 ishell, ispin, lmax, lshell, &
311 max_block, nao, natom, nmo, nset, &
312 nset_max, nshell_max, nspin
313 INTEGER, DIMENSION(:), POINTER :: nset_info, nshell
314 INTEGER, DIMENSION(:, :), POINTER :: l, nshell_info
315 INTEGER, DIMENSION(:, :, :), POINTER :: nso_info
316 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues, mo_occupation_numbers
317 TYPE(cp_fm_type), POINTER :: mo_coeff
318 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
319 TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
320
321 CALL timeset(routinen, handle)
322
323 NULLIFY (mo_coeff)
324 NULLIFY (mo_eigenvalues)
325 NULLIFY (mo_occupation_numbers)
326
327 nspin = SIZE(mo_array)
328 nao = mo_array(1)%nao
329
330 IF (ires > 0) THEN
331 ! Create some info about the basis set first
332 natom = SIZE(particle_set, 1)
333 nset_max = 0
334 nshell_max = 0
335
336 DO iatom = 1, natom
337 NULLIFY (orb_basis_set, dftb_parameter)
338 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
339 CALL get_qs_kind(qs_kind_set(ikind), &
340 basis_set=orb_basis_set, &
341 dftb_parameter=dftb_parameter)
342 IF (ASSOCIATED(orb_basis_set)) THEN
343 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
344 nset=nset, &
345 nshell=nshell, &
346 l=l)
347 nset_max = max(nset_max, nset)
348 DO iset = 1, nset
349 nshell_max = max(nshell_max, nshell(iset))
350 END DO
351 ELSEIF (ASSOCIATED(dftb_parameter)) THEN
352 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
353 nset_max = max(nset_max, 1)
354 nshell_max = max(nshell_max, lmax + 1)
355 ELSE
356 ! We assume here an atom without a basis set
357 ! CPABORT("Unknown basis type. ")
358 END IF
359 END DO
360
361 ALLOCATE (nso_info(nshell_max, nset_max, natom))
362 nso_info(:, :, :) = 0
363
364 ALLOCATE (nshell_info(nset_max, natom))
365 nshell_info(:, :) = 0
366
367 ALLOCATE (nset_info(natom))
368 nset_info(:) = 0
369
370 DO iatom = 1, natom
371 NULLIFY (orb_basis_set, dftb_parameter)
372 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
373 CALL get_qs_kind(qs_kind_set(ikind), &
374 basis_set=orb_basis_set, dftb_parameter=dftb_parameter)
375 IF (ASSOCIATED(orb_basis_set)) THEN
376 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
377 nset=nset, &
378 nshell=nshell, &
379 l=l)
380 nset_info(iatom) = nset
381 DO iset = 1, nset
382 nshell_info(iset, iatom) = nshell(iset)
383 DO ishell = 1, nshell(iset)
384 lshell = l(ishell, iset)
385 nso_info(ishell, iset, iatom) = nso(lshell)
386 END DO
387 END DO
388 ELSEIF (ASSOCIATED(dftb_parameter)) THEN
389 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
390 nset_info(iatom) = 1
391 nshell_info(1, iatom) = lmax + 1
392 DO ishell = 1, lmax + 1
393 lshell = ishell - 1
394 nso_info(ishell, 1, iatom) = nso(lshell)
395 END DO
396 ELSE
397 ! We assume here an atom without a basis set
398 ! CPABORT("Unknown basis type. ")
399 END IF
400 END DO
401
402 WRITE (ires) natom, nspin, nao, nset_max, nshell_max
403 WRITE (ires) nset_info
404 WRITE (ires) nshell_info
405 WRITE (ires) nso_info
406
407 DEALLOCATE (nset_info)
408
409 DEALLOCATE (nshell_info)
410
411 DEALLOCATE (nso_info)
412 END IF
413
414 ! Use the ScaLAPACK block size as a default for buffering columns
415 CALL cp_fm_get_info(mo_array(1)%mo_coeff, ncol_block=max_block)
416 DO ispin = 1, nspin
417 mo_coeff => mo_array(ispin)%mo_coeff
418 nmo = mo_array(ispin)%nmo
419 IF (nmo > 0) THEN
420 mo_eigenvalues => mo_array(ispin)%eigenvalues
421 mo_occupation_numbers => mo_array(ispin)%occupation_numbers
422 IF (PRESENT(matrix_ks)) THEN
423 ! With OT: use the Kohn-Sham matrix for the update of the MO eigenvalues
424 CALL calculate_subspace_eigenvalues(orbitals=mo_coeff, &
425 ks_matrix=matrix_ks(ispin)%matrix, &
426 evals_arg=mo_eigenvalues)
427 END IF
428 IF (ires > 0) THEN
429 WRITE (ires) nmo, &
430 mo_array(ispin)%homo, &
431 mo_array(ispin)%lfomo, &
432 mo_array(ispin)%nelectron
433 WRITE (ires) mo_eigenvalues(1:nmo), mo_occupation_numbers(1:nmo)
434 END IF
435 END IF
436 IF (PRESENT(rt_mos)) THEN
437 DO imat = 2*ispin - 1, 2*ispin
438 CALL cp_fm_write_unformatted(rt_mos(imat), ires)
439 END DO
440 ELSE
441 CALL cp_fm_write_unformatted(mo_coeff, ires)
442 END IF
443 END DO
444
445 CALL timestop(handle)
446
447 END SUBROUTINE write_mo_set_low
448
449! **************************************************************************************************
450!> \brief ...
451!> \param filename ...
452!> \param exist ...
453!> \param section ...
454!> \param logger ...
455!> \param kp ...
456!> \param xas ...
457!> \param rtp ...
458! **************************************************************************************************
459 SUBROUTINE wfn_restart_file_name(filename, exist, section, logger, kp, xas, rtp)
460 CHARACTER(LEN=default_path_length), INTENT(OUT) :: filename
461 LOGICAL, INTENT(OUT) :: exist
462 TYPE(section_vals_type), POINTER :: section
463 TYPE(cp_logger_type), POINTER :: logger
464 LOGICAL, INTENT(IN), OPTIONAL :: kp, xas, rtp
465
466 INTEGER :: n_rep_val
467 LOGICAL :: my_kp, my_rtp, my_xas
468 TYPE(section_vals_type), POINTER :: print_key
469
470 my_kp = .false.
471 my_xas = .false.
472 my_rtp = .false.
473 IF (PRESENT(kp)) my_kp = kp
474 IF (PRESENT(xas)) my_xas = xas
475 IF (PRESENT(rtp)) my_rtp = rtp
476
477 exist = .false.
478 CALL section_vals_val_get(section, "WFN_RESTART_FILE_NAME", n_rep_val=n_rep_val)
479 IF (n_rep_val > 0) THEN
480 CALL section_vals_val_get(section, "WFN_RESTART_FILE_NAME", c_val=filename)
481 ELSE
482 IF (my_xas) THEN
483 ! try to read from the filename that is generated automatically from the printkey
484 print_key => section_vals_get_subs_vals(section, "PRINT%RESTART")
485 filename = cp_print_key_generate_filename(logger, print_key, &
486 extension="", my_local=.false.)
487 ELSE IF (my_rtp) THEN
488 ! try to read from the filename that is generated automatically from the printkey
489 print_key => section_vals_get_subs_vals(section, "REAL_TIME_PROPAGATION%PRINT%RESTART")
490 filename = cp_print_key_generate_filename(logger, print_key, &
491 extension=".rtpwfn", my_local=.false.)
492 ELSE IF (my_kp) THEN
493 ! try to read from the filename that is generated automatically from the printkey
494 print_key => section_vals_get_subs_vals(section, "SCF%PRINT%RESTART")
495 filename = cp_print_key_generate_filename(logger, print_key, &
496 extension=".kp", my_local=.false.)
497 ELSE
498 ! try to read from the filename that is generated automatically from the printkey
499 print_key => section_vals_get_subs_vals(section, "SCF%PRINT%RESTART")
500 filename = cp_print_key_generate_filename(logger, print_key, &
501 extension=".wfn", my_local=.false.)
502 END IF
503 END IF
504 IF (.NOT. my_xas) THEN
505 INQUIRE (file=filename, exist=exist)
506 END IF
507
508 END SUBROUTINE wfn_restart_file_name
509
510! **************************************************************************************************
511!> \brief ...
512!> \param mo_array ...
513!> \param qs_kind_set ...
514!> \param particle_set ...
515!> \param para_env ...
516!> \param id_nr ...
517!> \param multiplicity ...
518!> \param dft_section ...
519!> \param natom_mismatch ...
520!> \param cdft ...
521!> \param out_unit ...
522! **************************************************************************************************
523 SUBROUTINE read_mo_set_from_restart(mo_array, qs_kind_set, particle_set, &
524 para_env, id_nr, multiplicity, dft_section, natom_mismatch, &
525 cdft, out_unit)
526
527 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mo_array
528 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
529 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
530 TYPE(mp_para_env_type), POINTER :: para_env
531 INTEGER, INTENT(IN) :: id_nr, multiplicity
532 TYPE(section_vals_type), POINTER :: dft_section
533 LOGICAL, INTENT(OUT), OPTIONAL :: natom_mismatch
534 LOGICAL, INTENT(IN), OPTIONAL :: cdft
535 INTEGER, INTENT(IN), OPTIONAL :: out_unit
536
537 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_mo_set_from_restart'
538
539 CHARACTER(LEN=default_path_length) :: file_name
540 INTEGER :: handle, ispin, my_out_unit, natom, &
541 nspin, restart_unit
542 LOGICAL :: exist, my_cdft
543 TYPE(cp_logger_type), POINTER :: logger
544
545 CALL timeset(routinen, handle)
546 logger => cp_get_default_logger()
547 my_cdft = .false.
548 IF (PRESENT(cdft)) my_cdft = cdft
549 my_out_unit = -1
550 IF (PRESENT(out_unit)) my_out_unit = out_unit
551
552 nspin = SIZE(mo_array)
553 restart_unit = -1
554
555 IF (para_env%is_source()) THEN
556
557 natom = SIZE(particle_set, 1)
558 CALL wfn_restart_file_name(file_name, exist, dft_section, logger)
559 IF (id_nr /= 0) THEN
560 ! Is it one of the backup files?
561 file_name = trim(file_name)//".bak-"//adjustl(cp_to_string(id_nr))
562 END IF
563
564 CALL open_file(file_name=file_name, &
565 file_action="READ", &
566 file_form="UNFORMATTED", &
567 file_status="OLD", &
568 unit_number=restart_unit)
569
570 END IF
571
572 CALL read_mos_restart_low(mo_array, para_env=para_env, qs_kind_set=qs_kind_set, &
573 particle_set=particle_set, natom=natom, &
574 rst_unit=restart_unit, multiplicity=multiplicity, natom_mismatch=natom_mismatch)
575
576 IF (PRESENT(natom_mismatch)) THEN
577 ! read_mos_restart_low only the io_node returns natom_mismatch, must broadcast it
578 CALL para_env%bcast(natom_mismatch)
579 IF (natom_mismatch) THEN
580 IF (para_env%is_source()) CALL close_file(unit_number=restart_unit)
581 CALL timestop(handle)
582 RETURN
583 END IF
584 END IF
585
586 ! Close restart file
587 IF (para_env%is_source()) THEN
588 IF (my_out_unit > 0) THEN
589 WRITE (unit=my_out_unit, fmt="(T2,A)") &
590 "WFN_RESTART| Restart file "//trim(file_name)//" read"
591 END IF
592 CALL close_file(unit_number=restart_unit)
593 END IF
594
595 ! CDFT has no real dft_section and does not need to print
596 IF (.NOT. my_cdft) THEN
597 DO ispin = 1, nspin
598 CALL write_mo_set_to_output_unit(mo_array(ispin), qs_kind_set, particle_set, &
599 dft_section, 4, 0, final_mos=.false.)
600 END DO
601 END IF
602
603 CALL timestop(handle)
604
605 END SUBROUTINE read_mo_set_from_restart
606
607! **************************************************************************************************
608!> \brief ...
609!> \param mo_array ...
610!> \param rt_mos ...
611!> \param qs_kind_set ...
612!> \param particle_set ...
613!> \param para_env ...
614!> \param id_nr ...
615!> \param multiplicity ...
616!> \param dft_section ...
617! **************************************************************************************************
618 SUBROUTINE read_rt_mos_from_restart(mo_array, rt_mos, qs_kind_set, particle_set, para_env, id_nr, multiplicity, dft_section)
619
620 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mo_array
621 TYPE(cp_fm_type), DIMENSION(:), POINTER :: rt_mos
622 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
623 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
624 TYPE(mp_para_env_type), POINTER :: para_env
625 INTEGER, INTENT(IN) :: id_nr, multiplicity
626 TYPE(section_vals_type), POINTER :: dft_section
627
628 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_rt_mos_from_restart'
629
630 CHARACTER(LEN=default_path_length) :: file_name
631 INTEGER :: handle, ispin, natom, nspin, &
632 restart_unit, unit_nr
633 LOGICAL :: exist
634 TYPE(cp_logger_type), POINTER :: logger
635
636 CALL timeset(routinen, handle)
637 logger => cp_get_default_logger()
638
639 nspin = SIZE(mo_array)
640 restart_unit = -1
641
642 IF (para_env%is_source()) THEN
643
644 natom = SIZE(particle_set, 1)
645 CALL wfn_restart_file_name(file_name, exist, dft_section, logger, rtp=.true.)
646 IF (id_nr /= 0) THEN
647 ! Is it one of the backup files?
648 file_name = trim(file_name)//".bak-"//adjustl(cp_to_string(id_nr))
649 END IF
650
651 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
652 IF (unit_nr > 0) THEN
653 WRITE (unit_nr, '(T2,A)') "Read RTP restart from the file: "//trim(file_name)
654 END IF
655
656 CALL open_file(file_name=file_name, &
657 file_action="READ", &
658 file_form="UNFORMATTED", &
659 file_status="OLD", &
660 unit_number=restart_unit)
661
662 END IF
663
664 CALL read_mos_restart_low(mo_array, rt_mos=rt_mos, para_env=para_env, &
665 particle_set=particle_set, qs_kind_set=qs_kind_set, natom=natom, &
666 rst_unit=restart_unit, multiplicity=multiplicity)
667
668 ! Close restart file
669 IF (para_env%is_source()) CALL close_file(unit_number=restart_unit)
670
671 DO ispin = 1, nspin
672 CALL write_mo_set_to_output_unit(mo_array(ispin), qs_kind_set, particle_set, &
673 dft_section, 4, 0, final_mos=.false.)
674 END DO
675
676 CALL timestop(handle)
677
678 END SUBROUTINE read_rt_mos_from_restart
679
680! **************************************************************************************************
681!> \brief Reading the mos from apreviously defined restart file
682!> \param mos ...
683!> \param para_env ...
684!> \param qs_kind_set ...
685!> \param particle_set ...
686!> \param natom ...
687!> \param rst_unit ...
688!> \param multiplicity ...
689!> \param rt_mos ...
690!> \param natom_mismatch ...
691!> \par History
692!> 12.2007 created [MI]
693!> \author MI
694! **************************************************************************************************
695 SUBROUTINE read_mos_restart_low(mos, para_env, qs_kind_set, particle_set, natom, rst_unit, &
696 multiplicity, rt_mos, natom_mismatch)
697
698 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
699 TYPE(mp_para_env_type), POINTER :: para_env
700 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
701 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
702 INTEGER, INTENT(IN) :: natom, rst_unit
703 INTEGER, INTENT(in), OPTIONAL :: multiplicity
704 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: rt_mos
705 LOGICAL, INTENT(OUT), OPTIONAL :: natom_mismatch
706
707 INTEGER :: homo, homo_read, i, iatom, ikind, imat, irow, iset, iset_read, ishell, &
708 ishell_read, iso, ispin, lfomo_read, lmax, lshell, my_mult, nao, nao_read, natom_read, &
709 nelectron, nelectron_read, nmo, nmo_read, nnshell, nset, nset_max, nshell_max, nspin, &
710 nspin_read, offset_read
711 INTEGER, DIMENSION(:), POINTER :: nset_info, nshell
712 INTEGER, DIMENSION(:, :), POINTER :: l, nshell_info
713 INTEGER, DIMENSION(:, :, :), POINTER :: nso_info, offset_info
714 LOGICAL :: minbas, natom_match, use_this
715 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eig_read, occ_read
716 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer, vecbuffer_read
717 TYPE(cp_logger_type), POINTER :: logger
718 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
719 TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
720
721 logger => cp_get_default_logger()
722
723 nspin = SIZE(mos)
724 nao = mos(1)%nao
725 my_mult = 0
726 IF (PRESENT(multiplicity)) my_mult = multiplicity
727
728 IF (para_env%is_source()) THEN
729 READ (rst_unit) natom_read, nspin_read, nao_read, nset_max, nshell_max
730 IF (PRESENT(rt_mos)) THEN
731 IF (nspin_read /= nspin) THEN
732 cpabort("To change nspin is not possible. ")
733 END IF
734 ELSE
735 ! we should allow for restarting with different spin settings
736 IF (nspin_read /= nspin) THEN
737 WRITE (cp_logger_get_default_unit_nr(logger), *) &
738 "READ RESTART : WARNING : nspin is not equal "
739 END IF
740 ! this case needs fixing of homo/lfomo/nelec/occupations ...
741 IF (nspin_read > nspin) THEN
742 cpabort("Reducing nspin is not possible. ")
743 END IF
744 END IF
745
746 natom_match = (natom_read == natom)
747
748 IF (natom_match) THEN ! actually do the read read
749
750 ! Let's make it possible to change the basis set
751 ALLOCATE (nso_info(nshell_max, nset_max, natom_read))
752 ALLOCATE (nshell_info(nset_max, natom_read))
753 ALLOCATE (nset_info(natom_read))
754 ALLOCATE (offset_info(nshell_max, nset_max, natom_read))
755
756 IF (nao_read /= nao) THEN
757 WRITE (cp_logger_get_default_unit_nr(logger), *) &
758 " READ RESTART : WARNING : DIFFERENT # AOs ", nao, nao_read
759 IF (PRESENT(rt_mos)) &
760 cpabort("To change basis is not possible. ")
761 END IF
762
763 READ (rst_unit) nset_info
764 READ (rst_unit) nshell_info
765 READ (rst_unit) nso_info
766
767 i = 1
768 DO iatom = 1, natom
769 DO iset = 1, nset_info(iatom)
770 DO ishell = 1, nshell_info(iset, iatom)
771 offset_info(ishell, iset, iatom) = i
772 i = i + nso_info(ishell, iset, iatom)
773 END DO
774 END DO
775 END DO
776
777 ALLOCATE (vecbuffer_read(1, nao_read))
778
779 END IF ! natom_match
780 END IF ! ionode
781
782 ! make natom_match and natom_mismatch uniform across all nodes
783 CALL para_env%bcast(natom_match)
784 IF (PRESENT(natom_mismatch)) natom_mismatch = .NOT. natom_match
785 ! handle natom_match false
786 IF (.NOT. natom_match) THEN
787 IF (PRESENT(natom_mismatch)) THEN
788 WRITE (cp_logger_get_default_unit_nr(logger), *) &
789 " READ RESTART : WARNING : DIFFERENT natom, returning ", natom, natom_read
790 RETURN
791 ELSE
792 cpabort("Incorrect number of atoms in restart file. ")
793 END IF
794 END IF
795
796 CALL para_env%bcast(nspin_read)
797
798 ALLOCATE (vecbuffer(1, nao))
799
800 DO ispin = 1, nspin
801
802 nmo = mos(ispin)%nmo
803 homo = mos(ispin)%homo
804 mos(ispin)%eigenvalues(:) = 0.0_dp
805 mos(ispin)%occupation_numbers(:) = 0.0_dp
806 CALL cp_fm_set_all(mos(ispin)%mo_coeff, 0.0_dp)
807
808 IF (para_env%is_source() .AND. (nmo > 0)) THEN
809 READ (rst_unit) nmo_read, homo_read, lfomo_read, nelectron_read
810 ALLOCATE (eig_read(nmo_read), occ_read(nmo_read))
811 eig_read = 0.0_dp
812 occ_read = 0.0_dp
813
814 nmo = min(nmo, nmo_read)
815 IF (nmo_read < nmo) &
816 CALL cp_warn(__location__, &
817 "The number of MOs on the restart unit is smaller than the number of "// &
818 "the allocated MOs. The MO set will be padded with zeros!")
819 IF (nmo_read > nmo) &
820 CALL cp_warn(__location__, &
821 "The number of MOs on the restart unit is greater than the number of "// &
822 "the allocated MOs. The read MO set will be truncated!")
823
824 READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read)
825 mos(ispin)%eigenvalues(1:nmo) = eig_read(1:nmo)
826 mos(ispin)%occupation_numbers(1:nmo) = occ_read(1:nmo)
827 DEALLOCATE (eig_read, occ_read)
828
829 mos(ispin)%homo = homo_read
830 mos(ispin)%lfomo = lfomo_read
831 IF (min(homo_read, homo) > nmo) THEN
832 IF (nelectron_read == mos(ispin)%nelectron) THEN
833 CALL cp_warn(__location__, &
834 "The number of occupied MOs on the restart unit is larger than "// &
835 "the allocated MOs. The read MO set will be truncated and the occupation numbers recalculated!")
836 CALL set_mo_occupation(mo_set=mos(ispin))
837 ELSE
838 ! can not make this a warning i.e. homo must be smaller than nmo
839 ! otherwise e.g. set_mo_occupation will go out of bounds
840 cpabort("Number of occupied MOs on restart unit larger than allocated MOs. ")
841 END IF
842 END IF
843 END IF
844
845 CALL para_env%bcast(nmo)
846 CALL para_env%bcast(mos(ispin)%homo)
847 CALL para_env%bcast(mos(ispin)%lfomo)
848 CALL para_env%bcast(mos(ispin)%nelectron)
849 CALL para_env%bcast(mos(ispin)%eigenvalues)
850 CALL para_env%bcast(mos(ispin)%occupation_numbers)
851
852 IF (PRESENT(rt_mos)) THEN
853 DO imat = 2*ispin - 1, 2*ispin
854 DO i = 1, nmo
855 IF (para_env%is_source()) THEN
856 READ (rst_unit) vecbuffer
857 ELSE
858 vecbuffer(1, :) = 0.0_dp
859 END IF
860 CALL para_env%bcast(vecbuffer)
861 CALL cp_fm_set_submatrix(rt_mos(imat), &
862 vecbuffer, 1, i, nao, 1, transpose=.true.)
863 END DO
864 END DO
865 ELSE
866 DO i = 1, nmo
867 IF (para_env%is_source()) THEN
868 READ (rst_unit) vecbuffer_read
869 ! now, try to assign the read to the real vector
870 ! in case the basis set changed this involves some guessing
871 irow = 1
872 DO iatom = 1, natom
873 NULLIFY (orb_basis_set, dftb_parameter, l, nshell)
874 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
875 CALL get_qs_kind(qs_kind_set(ikind), &
876 basis_set=orb_basis_set, dftb_parameter=dftb_parameter)
877 IF (ASSOCIATED(orb_basis_set)) THEN
878 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
879 nset=nset, &
880 nshell=nshell, &
881 l=l)
882 minbas = .false.
883 ELSEIF (ASSOCIATED(dftb_parameter)) THEN
884 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
885 nset = 1
886 minbas = .true.
887 ELSE
888 ! assume an atom without basis set
889 ! CPABORT("Unknown basis set type. ")
890 nset = 0
891 END IF
892
893 use_this = .true.
894 iset_read = 1
895 DO iset = 1, nset
896 ishell_read = 1
897 IF (minbas) THEN
898 nnshell = lmax + 1
899 ELSE
900 nnshell = nshell(iset)
901 END IF
902 DO ishell = 1, nnshell
903 IF (minbas) THEN
904 lshell = ishell - 1
905 ELSE
906 lshell = l(ishell, iset)
907 END IF
908 IF (iset_read > nset_info(iatom)) use_this = .false.
909 IF (use_this) THEN ! avoids out of bound access of the lower line if false
910 IF (nso(lshell) == nso_info(ishell_read, iset_read, iatom)) THEN
911 offset_read = offset_info(ishell_read, iset_read, iatom)
912 ishell_read = ishell_read + 1
913 IF (ishell_read > nshell_info(iset, iatom)) THEN
914 ishell_read = 1
915 iset_read = iset_read + 1
916 END IF
917 ELSE
918 use_this = .false.
919 END IF
920 END IF
921 DO iso = 1, nso(lshell)
922 IF (use_this) THEN
923 IF (offset_read - 1 + iso < 1 .OR. offset_read - 1 + iso > nao_read) THEN
924 vecbuffer(1, irow) = 0.0_dp
925 ELSE
926 vecbuffer(1, irow) = vecbuffer_read(1, offset_read - 1 + iso)
927 END IF
928 ELSE
929 vecbuffer(1, irow) = 0.0_dp
930 END IF
931 irow = irow + 1
932 END DO
933 use_this = .true.
934 END DO
935 END DO
936 END DO
937
938 ELSE
939
940 vecbuffer(1, :) = 0.0_dp
941
942 END IF
943
944 CALL para_env%bcast(vecbuffer)
945 CALL cp_fm_set_submatrix(mos(ispin)%mo_coeff, &
946 vecbuffer, 1, i, nao, 1, transpose=.true.)
947 END DO
948 END IF
949 ! Skip extra MOs if there any
950 IF (para_env%is_source()) THEN
951 !ignore nmo = 0
952 IF (nmo > 0) THEN
953 DO i = nmo + 1, nmo_read
954 READ (rst_unit) vecbuffer_read
955 END DO
956 END IF
957 END IF
958
959 IF (.NOT. PRESENT(rt_mos)) THEN
960 IF (ispin == 1 .AND. nspin_read < nspin) THEN
961
962 mos(ispin + 1)%homo = mos(ispin)%homo
963 mos(ispin + 1)%lfomo = mos(ispin)%lfomo
964 nelectron = mos(ispin)%nelectron
965 IF (my_mult /= 1) THEN
966 CALL cp_abort(__location__, &
967 "Restarting an LSD calculation from an LDA wfn only works for multiplicity=1 (singlets).")
968 END IF
969 IF (mos(ispin + 1)%nelectron < 0) THEN
970 cpabort("LSD: too few electrons for this multiplisity. ")
971 END IF
972 mos(ispin + 1)%eigenvalues = mos(ispin)%eigenvalues
973 mos(ispin)%occupation_numbers = mos(ispin)%occupation_numbers/2.0_dp
974 mos(ispin + 1)%occupation_numbers = mos(ispin)%occupation_numbers
975 CALL cp_fm_to_fm(mos(ispin)%mo_coeff, mos(ispin + 1)%mo_coeff)
976 EXIT
977 END IF
978 END IF
979 END DO ! ispin
980
981 DEALLOCATE (vecbuffer)
982
983 IF (para_env%is_source()) THEN
984 DEALLOCATE (vecbuffer_read)
985 DEALLOCATE (offset_info)
986 DEALLOCATE (nso_info)
987 DEALLOCATE (nshell_info)
988 DEALLOCATE (nset_info)
989 END IF
990
991 END SUBROUTINE read_mos_restart_low
992
993! **************************************************************************************************
994!> \brief Write MO information to output file (eigenvalues, occupation numbers, coefficients)
995!> \param mo_set ...
996!> \param qs_kind_set ...
997!> \param particle_set ...
998!> \param dft_section ...
999!> \param before Digits before the dot
1000!> \param kpoint An integer that labels the current k point, e.g. its index
1001!> \param final_mos ...
1002!> \param spin ...
1003!> \param solver_method ...
1004!> \param rtp ...
1005!> \param cpart ...
1006!> \param sim_step ...
1007!> \param umo_set ...
1008!> \param qs_env ...
1009!> \date 15.05.2001
1010!> \par History:
1011!> - Optionally print Cartesian MOs (20.04.2005, MK)
1012!> - Revise printout of MO information (05.05.2021, MK)
1013!> \par Variables
1014!> - after : Number of digits after point.
1015!> - before: Number of digits before point.
1016!> \author Matthias Krack (MK)
1017!> \version 1.1
1018! **************************************************************************************************
1019 SUBROUTINE write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, &
1020 dft_section, before, kpoint, final_mos, spin, &
1021 solver_method, rtp, cpart, sim_step, umo_set, qs_env)
1022
1023 TYPE(mo_set_type), INTENT(IN) :: mo_set
1024 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1025 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1026 TYPE(section_vals_type), POINTER :: dft_section
1027 INTEGER, INTENT(IN) :: before, kpoint
1028 LOGICAL, INTENT(IN), OPTIONAL :: final_mos
1029 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: spin
1030 CHARACTER(LEN=2), INTENT(IN), OPTIONAL :: solver_method
1031 LOGICAL, INTENT(IN), OPTIONAL :: rtp
1032 INTEGER, INTENT(IN), OPTIONAL :: cpart, sim_step
1033 TYPE(mo_set_type), INTENT(IN), OPTIONAL :: umo_set
1034 TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env
1035
1036 CHARACTER(LEN=12) :: symbol
1037 CHARACTER(LEN=12), DIMENSION(:), POINTER :: bcgf_symbol
1038 CHARACTER(LEN=14) :: fmtstr5
1039 CHARACTER(LEN=15) :: energy_str, orbital_str, step_string
1040 CHARACTER(LEN=2) :: element_symbol, my_solver_method
1041 CHARACTER(LEN=2*default_string_length) :: name
1042 CHARACTER(LEN=21) :: vector_str
1043 CHARACTER(LEN=22) :: fmtstr4
1044 CHARACTER(LEN=24) :: fmtstr2
1045 CHARACTER(LEN=25) :: fmtstr1
1046 CHARACTER(LEN=29) :: fmtstr6
1047 CHARACTER(LEN=4) :: reim
1048 CHARACTER(LEN=40) :: fmtstr3
1049 CHARACTER(LEN=6), DIMENSION(:), POINTER :: bsgf_symbol
1050 INTEGER :: after, first_mo, from, homo, iatom, icgf, ico, icol, ikind, imo, irow, iset, &
1051 isgf, ishell, iso, iw, jcol, last_mo, left, lmax, lshell, nao, natom, ncgf, ncol, nkind, &
1052 nmo, nset, nsgf, numo, right, scf_step, to, width
1053 INTEGER, DIMENSION(:), POINTER :: mo_index_range, nshell
1054 INTEGER, DIMENSION(:, :), POINTER :: l
1055 LOGICAL :: ionode, my_final, my_rtp, omit_headers, print_cartesian, print_cartesian_overlap, &
1056 print_eigvals, print_eigvecs, print_occup, should_output
1057 REAL(kind=dp) :: gap, maxocc
1058 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: mo_eigenvalues, mo_occupation_numbers
1059 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: cmatrix, smatrix
1060 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues, occupation_numbers
1061 TYPE(cp_fm_type), POINTER :: mo_coeff, umo_coeff
1062 TYPE(cp_logger_type), POINTER :: logger
1063 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: sro
1064 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: orb_basis_set_list
1065 TYPE(gto_basis_set_type), POINTER :: orb_basis_set, orbbasis
1066 TYPE(mp_para_env_type), POINTER :: para_env
1067 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1068 POINTER :: sro_list
1069 TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
1070 TYPE(qs_kind_type), POINTER :: qs_kind
1071 TYPE(qs_ks_env_type), POINTER :: ks_env
1072
1073 NULLIFY (bcgf_symbol)
1074 NULLIFY (bsgf_symbol)
1075 NULLIFY (logger)
1076 NULLIFY (mo_index_range)
1077 NULLIFY (nshell)
1078 NULLIFY (mo_coeff)
1079
1080 logger => cp_get_default_logger()
1081 ionode = logger%para_env%is_source()
1082 CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVALUES", l_val=print_eigvals)
1083 CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVECTORS", l_val=print_eigvecs)
1084 CALL section_vals_val_get(dft_section, "PRINT%MO%OCCUPATION_NUMBERS", l_val=print_occup)
1085 CALL section_vals_val_get(dft_section, "PRINT%MO%CARTESIAN", l_val=print_cartesian)
1086 CALL section_vals_val_get(dft_section, "PRINT%MO%MO_INDEX_RANGE", i_vals=mo_index_range)
1087 CALL section_vals_val_get(dft_section, "PRINT%MO%NDIGITS", i_val=after)
1088 CALL section_vals_val_get(dft_section, "PRINT%MO%CARTESIAN_OVERLAP", l_val=print_cartesian_overlap)
1089 after = min(max(after, 1), 16)
1090
1091 ! Do we print the final MO information after SCF convergence is reached (default: no)
1092 IF (PRESENT(final_mos)) THEN
1093 my_final = final_mos
1094 ELSE
1095 my_final = .false.
1096 END IF
1097
1098 ! complex MOS for RTP, no eigenvalues
1099 my_rtp = .false.
1100 IF (PRESENT(rtp)) THEN
1101 my_rtp = rtp
1102 ! print the first time step if MO print required
1103 should_output = btest(cp_print_key_should_output(logger%iter_info, dft_section, &
1104 "PRINT%MO"), cp_p_file) &
1105 .OR. (sim_step == 1)
1106 ELSE
1107 should_output = btest(cp_print_key_should_output(logger%iter_info, dft_section, &
1108 "PRINT%MO"), cp_p_file) .OR. my_final
1109 END IF
1110
1111 IF ((.NOT. should_output) .OR. (.NOT. (print_eigvals .OR. print_eigvecs .OR. print_occup))) RETURN
1112
1113 IF (my_rtp) THEN
1114 cpassert(PRESENT(sim_step))
1115 cpassert(PRESENT(cpart))
1116 scf_step = sim_step
1117 IF (cpart == 0) THEN
1118 reim = "IMAG"
1119 ELSE
1120 reim = "REAL"
1121 END IF
1122 print_eigvals = .false.
1123 ELSE
1124 scf_step = max(0, logger%iter_info%iteration(logger%iter_info%n_rlevel) - 1)
1125 END IF
1126
1127 IF (.NOT. my_final) THEN
1128 IF (.NOT. my_rtp) THEN
1129 step_string = " AFTER SCF STEP"
1130 ELSE
1131 step_string = " AFTER RTP STEP"
1132 END IF
1133 END IF
1134
1135 IF (PRESENT(solver_method)) THEN
1136 my_solver_method = solver_method
1137 ELSE
1138 ! Traditional diagonalization is assumed as default solver method
1139 my_solver_method = "TD"
1140 END IF
1141
1142 ! Retrieve MO information
1143 CALL get_mo_set(mo_set=mo_set, &
1144 mo_coeff=mo_coeff, &
1145 eigenvalues=eigenvalues, &
1146 occupation_numbers=occupation_numbers, &
1147 homo=homo, &
1148 maxocc=maxocc, &
1149 nao=nao, &
1150 nmo=nmo)
1151 IF (PRESENT(umo_set)) THEN
1152 CALL get_mo_set(mo_set=umo_set, &
1153 mo_coeff=umo_coeff, &
1154 nmo=numo)
1155 nmo = nmo + numo
1156 ELSE
1157 numo = 0
1158 END IF
1159 ALLOCATE (mo_eigenvalues(nmo))
1160 mo_eigenvalues(:) = 0.0_dp
1161 mo_eigenvalues(1:nmo - numo) = eigenvalues(1:nmo - numo)
1162 ALLOCATE (mo_occupation_numbers(nmo))
1163 mo_occupation_numbers(:) = 0.0_dp
1164 mo_occupation_numbers(1:nmo - numo) = occupation_numbers(1:nmo - numo)
1165 IF (numo > 0) THEN
1166 CALL get_mo_set(mo_set=umo_set, &
1167 eigenvalues=eigenvalues)
1168 mo_eigenvalues(nmo - numo + 1:nmo) = eigenvalues(1:numo)
1169 END IF
1170
1171 IF (print_eigvecs) THEN
1172 ALLOCATE (smatrix(nao, nmo))
1173 CALL cp_fm_get_submatrix(mo_coeff, smatrix(1:nao, 1:nmo - numo))
1174 IF (numo > 0) THEN
1175 CALL cp_fm_get_submatrix(umo_coeff, smatrix(1:nao, nmo - numo + 1:nmo))
1176 END IF
1177 IF (.NOT. ionode) THEN
1178 DEALLOCATE (smatrix)
1179 END IF
1180 END IF
1181
1182 IF (PRESENT(qs_env)) THEN
1183 IF (ASSOCIATED(qs_env) .AND. my_final .AND. print_cartesian_overlap) THEN
1184 NULLIFY (qs_kind_set)
1185 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
1186 nkind = SIZE(qs_kind_set)
1187
1188 IF (btest(cp_print_key_should_output(logger%iter_info, &
1189 qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP"), cp_p_file)) THEN
1190 ALLOCATE (orb_basis_set_list(nkind))
1191 DO ikind = 1, nkind
1192 qs_kind => qs_kind_set(ikind)
1193 NULLIFY (orb_basis_set_list(ikind)%gto_basis_set)
1194 NULLIFY (orbbasis)
1195 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orbbasis, basis_type="ORB")
1196 IF (ASSOCIATED(orbbasis)) orb_basis_set_list(ikind)%gto_basis_set => orbbasis
1197 END DO
1198 NULLIFY (sro_list)
1199 CALL setup_neighbor_list(sro_list, orb_basis_set_list, qs_env=qs_env)
1200 NULLIFY (sro)
1201 NULLIFY (para_env)
1202 CALL get_qs_env(qs_env, ks_env=ks_env, para_env=para_env)
1203 CALL build_overlap_matrix_simple(ks_env, sro, &
1204 orb_basis_set_list, orb_basis_set_list, sro_list, .true.)
1205 CALL release_neighbor_list_sets(sro_list)
1206
1207 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP", &
1208 extension=".Log")
1209 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
1210 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
1211 after = min(max(after, 1), 16)
1212 IF (ASSOCIATED(sro)) THEN
1213 CALL cp_dbcsr_write_sparse_matrix(sro(1)%matrix, 4, after, qs_env, para_env, &
1214 output_unit=iw, omit_headers=omit_headers, &
1215 cartesian_basis=.true.)
1216 END IF
1217 CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
1218 "DFT%PRINT%AO_MATRICES/OVERLAP")
1219 IF (ASSOCIATED(sro)) CALL dbcsr_deallocate_matrix_set(sro)
1220 DEALLOCATE (orb_basis_set_list)
1221 END IF
1222 END IF
1223 END IF
1224
1225 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%MO", &
1226 ignore_should_output=should_output, &
1227 extension=".MOLog")
1228
1229 IF (iw > 0) THEN
1230
1231 natom = SIZE(particle_set)
1232 CALL get_qs_kind_set(qs_kind_set, ncgf=ncgf, nsgf=nsgf)
1233
1234 ! Definition of the variable formats
1235
1236 fmtstr1 = "(T2,A,21X, ( X,I5, X))"
1237 fmtstr2 = "(T2,A,21X, (1X,F . ))"
1238 fmtstr3 = "(T2,A,I5,1X,I5,1X,A,1X,A6, (1X,F . ))"
1239
1240 width = before + after + 3
1241 ncol = int(56/width)
1242
1243 right = max((after - 2), 1)
1244 left = width - right - 5
1245
1246 WRITE (unit=fmtstr1(11:12), fmt="(I2)") ncol
1247 WRITE (unit=fmtstr1(14:15), fmt="(I2)") left
1248 WRITE (unit=fmtstr1(21:22), fmt="(I2)") right
1249
1250 WRITE (unit=fmtstr2(11:12), fmt="(I2)") ncol
1251 WRITE (unit=fmtstr2(18:19), fmt="(I2)") width - 1
1252 WRITE (unit=fmtstr2(21:22), fmt="(I2)") after
1253
1254 WRITE (unit=fmtstr3(27:28), fmt="(I2)") ncol
1255 WRITE (unit=fmtstr3(34:35), fmt="(I2)") width - 1
1256 WRITE (unit=fmtstr3(37:38), fmt="(I2)") after
1257
1258 IF (my_final .OR. (my_solver_method == "TD")) THEN
1259 energy_str = "EIGENVALUES"
1260 vector_str = "EIGENVECTORS"
1261 ELSE
1262 energy_str = "ENERGIES"
1263 vector_str = "COEFFICIENTS"
1264 END IF
1265
1266 IF (my_rtp) THEN
1267 energy_str = "ZEROS"
1268 vector_str = trim(reim)//" RTP COEFFICIENTS"
1269 END IF
1270
1271 IF (print_eigvecs) THEN
1272
1273 IF (print_cartesian) THEN
1274
1275 orbital_str = "CARTESIAN"
1276
1277 ALLOCATE (cmatrix(ncgf, ncgf))
1278 cmatrix = 0.0_dp
1279
1280 ! Transform spherical MOs to Cartesian MOs
1281 icgf = 1
1282 isgf = 1
1283 DO iatom = 1, natom
1284 NULLIFY (orb_basis_set, dftb_parameter)
1285 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1286 CALL get_qs_kind(qs_kind_set(ikind), &
1287 basis_set=orb_basis_set, &
1288 dftb_parameter=dftb_parameter)
1289 IF (ASSOCIATED(orb_basis_set)) THEN
1290 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1291 nset=nset, &
1292 nshell=nshell, &
1293 l=l)
1294 DO iset = 1, nset
1295 DO ishell = 1, nshell(iset)
1296 lshell = l(ishell, iset)
1297 CALL dgemm("T", "N", nco(lshell), nmo, nso(lshell), 1.0_dp, &
1298 orbtramat(lshell)%c2s, nso(lshell), &
1299 smatrix(isgf, 1), nsgf, 0.0_dp, &
1300 cmatrix(icgf, 1), ncgf)
1301 icgf = icgf + nco(lshell)
1302 isgf = isgf + nso(lshell)
1303 END DO
1304 END DO
1305 ELSE IF (ASSOCIATED(dftb_parameter)) THEN
1306 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
1307 DO ishell = 1, lmax + 1
1308 lshell = ishell - 1
1309 CALL dgemm("T", "N", nco(lshell), nsgf, nso(lshell), 1.0_dp, &
1310 orbtramat(lshell)%c2s, nso(lshell), &
1311 smatrix(isgf, 1), nsgf, 0.0_dp, &
1312 cmatrix(icgf, 1), ncgf)
1313 icgf = icgf + nco(lshell)
1314 isgf = isgf + nso(lshell)
1315 END DO
1316 ELSE
1317 ! assume atom without basis set
1318 ! CPABORT("Unknown basis set type")
1319 END IF
1320 END DO ! iatom
1321
1322 ELSE
1323
1324 orbital_str = "SPHERICAL"
1325
1326 END IF ! print_cartesian
1327
1328 name = trim(energy_str)//", OCCUPATION NUMBERS, AND "// &
1329 trim(orbital_str)//" "//trim(vector_str)
1330
1331 IF (.NOT. my_final) &
1332 WRITE (unit=name, fmt="(A,1X,I0)") trim(name)//step_string, scf_step
1333
1334 ELSE IF (print_occup .OR. print_eigvals) THEN
1335 name = trim(energy_str)//" AND OCCUPATION NUMBERS"
1336
1337 IF (.NOT. my_final) &
1338 WRITE (unit=name, fmt="(A,1X,I0)") trim(name)//step_string, scf_step
1339 END IF ! print_eigvecs
1340
1341 ! Print headline
1342 IF (PRESENT(spin) .AND. (kpoint > 0)) THEN
1343 WRITE (unit=iw, fmt="(/,T2,A,I0)") &
1344 "MO| "//trim(spin)//" "//trim(name)//" FOR K POINT ", kpoint
1345 ELSE IF (PRESENT(spin)) THEN
1346 WRITE (unit=iw, fmt="(/,T2,A)") &
1347 "MO| "//trim(spin)//" "//trim(name)
1348 ELSE IF (kpoint > 0) THEN
1349 WRITE (unit=iw, fmt="(/,T2,A,I0)") &
1350 "MO| "//trim(name)//" FOR K POINT ", kpoint
1351 ELSE
1352 WRITE (unit=iw, fmt="(/,T2,A)") &
1353 "MO| "//trim(name)
1354 END IF
1355
1356 ! Check if only a subset of the MOs has to be printed
1357 IF (all(mo_index_range > 0)) THEN
1358 IF (mo_index_range(2) > nmo) THEN
1359 CALL cp_warn(__location__, &
1360 "The last orbital index is larger than the number of orbitals.")
1361 END IF
1362 IF (mo_index_range(1) > mo_index_range(2)) THEN
1363 CALL cp_warn(__location__, &
1364 "The first orbital index is larger than the last orbital index.")
1365 END IF
1366 first_mo = min(max(1, mo_index_range(1)), nmo)
1367 last_mo = min(max(first_mo, mo_index_range(2)), nmo)
1368 ELSE IF (mo_index_range(2) < 0) THEN
1369 IF (mo_index_range(1) > nmo) THEN
1370 CALL cp_warn(__location__, &
1371 "The first orbital index is larger than the number of orbitals.")
1372 END IF
1373 first_mo = min(max(1, mo_index_range(1)), nmo)
1374 last_mo = nmo
1375 ELSE
1376 first_mo = 1
1377 last_mo = nmo
1378 END IF
1379
1380 IF (print_eigvecs) THEN
1381
1382 ! Print full MO information
1383
1384 DO icol = first_mo, last_mo, ncol
1385
1386 from = icol
1387 to = min((from + ncol - 1), last_mo)
1388
1389 WRITE (unit=iw, fmt="(T2,A)") "MO|"
1390 WRITE (unit=iw, fmt=fmtstr1) &
1391 "MO|", (jcol, jcol=from, to)
1392 WRITE (unit=iw, fmt=fmtstr2) &
1393 "MO|", (mo_eigenvalues(jcol), jcol=from, to)
1394 WRITE (unit=iw, fmt="(T2,A)") "MO|"
1395 WRITE (unit=iw, fmt=fmtstr2) &
1396 "MO|", (mo_occupation_numbers(jcol), jcol=from, to)
1397 WRITE (unit=iw, fmt="(T2,A)") "MO|"
1398
1399 irow = 1
1400
1401 DO iatom = 1, natom
1402
1403 IF (iatom /= 1) WRITE (unit=iw, fmt="(T2,A)") "MO|"
1404
1405 NULLIFY (orb_basis_set, dftb_parameter)
1406 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, &
1407 element_symbol=element_symbol, kind_number=ikind)
1408 CALL get_qs_kind(qs_kind_set(ikind), &
1409 basis_set=orb_basis_set, &
1410 dftb_parameter=dftb_parameter)
1411
1412 IF (print_cartesian) THEN
1413
1414 IF (ASSOCIATED(orb_basis_set)) THEN
1415 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1416 nset=nset, &
1417 nshell=nshell, &
1418 l=l, &
1419 cgf_symbol=bcgf_symbol)
1420
1421 icgf = 1
1422 DO iset = 1, nset
1423 DO ishell = 1, nshell(iset)
1424 lshell = l(ishell, iset)
1425 DO ico = 1, nco(lshell)
1426 WRITE (unit=iw, fmt=fmtstr3) &
1427 "MO|", irow, iatom, adjustr(element_symbol), bcgf_symbol(icgf), &
1428 (cmatrix(irow, jcol), jcol=from, to)
1429 icgf = icgf + 1
1430 irow = irow + 1
1431 END DO
1432 END DO
1433 END DO
1434 ELSE IF (ASSOCIATED(dftb_parameter)) THEN
1435 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
1436 icgf = 1
1437 DO ishell = 1, lmax + 1
1438 lshell = ishell - 1
1439 DO ico = 1, nco(lshell)
1440 symbol = cgf_symbol(1, indco(1:3, icgf))
1441 symbol(1:2) = " "
1442 WRITE (unit=iw, fmt=fmtstr3) &
1443 "MO|", irow, iatom, adjustr(element_symbol), symbol, &
1444 (cmatrix(irow, jcol), jcol=from, to)
1445 icgf = icgf + 1
1446 irow = irow + 1
1447 END DO
1448 END DO
1449 ELSE
1450 ! assume atom without basis set
1451 ! CPABORT("Unknown basis set type")
1452 END IF
1453
1454 ELSE
1455
1456 IF (ASSOCIATED(orb_basis_set)) THEN
1457 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1458 nset=nset, &
1459 nshell=nshell, &
1460 l=l, &
1461 sgf_symbol=bsgf_symbol)
1462 isgf = 1
1463 DO iset = 1, nset
1464 DO ishell = 1, nshell(iset)
1465 lshell = l(ishell, iset)
1466 DO iso = 1, nso(lshell)
1467 WRITE (unit=iw, fmt=fmtstr3) &
1468 "MO|", irow, iatom, adjustr(element_symbol), bsgf_symbol(isgf), &
1469 (smatrix(irow, jcol), jcol=from, to)
1470 isgf = isgf + 1
1471 irow = irow + 1
1472 END DO
1473 END DO
1474 END DO
1475 ELSE IF (ASSOCIATED(dftb_parameter)) THEN
1476 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
1477 isgf = 1
1478 DO ishell = 1, lmax + 1
1479 lshell = ishell - 1
1480 DO iso = 1, nso(lshell)
1481 symbol = sgf_symbol(1, lshell, -lshell + iso - 1)
1482 symbol(1:2) = " "
1483 WRITE (unit=iw, fmt=fmtstr3) &
1484 "MO|", irow, iatom, adjustr(element_symbol), symbol, &
1485 (smatrix(irow, jcol), jcol=from, to)
1486 isgf = isgf + 1
1487 irow = irow + 1
1488 END DO
1489 END DO
1490 ELSE
1491 ! assume atom without basis set
1492 ! CPABORT("Unknown basis set type")
1493 END IF
1494
1495 END IF ! print_cartesian
1496
1497 END DO ! iatom
1498
1499 END DO ! icol
1500
1501 WRITE (unit=iw, fmt="(T2,A)") "MO|"
1502
1503 ! Release work storage
1504
1505 IF (print_cartesian) THEN
1506 DEALLOCATE (cmatrix)
1507 END IF
1508 DEALLOCATE (smatrix)
1509
1510 ELSE IF (print_occup .OR. print_eigvals) THEN
1511
1512 WRITE (unit=iw, fmt="(T2,A)") "MO|"
1513 fmtstr4 = "(T2,A,I7,3(1X,F22. ))"
1514 WRITE (unit=fmtstr4(19:20), fmt="(I2)") after
1515 IF (my_final .OR. (my_solver_method == "TD")) THEN
1516 WRITE (unit=iw, fmt="(A)") &
1517 " MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation"
1518 ELSE
1519 WRITE (unit=iw, fmt="(A)") &
1520 " MO| Index Energy [a.u.] Energy [eV] Occupation"
1521 END IF
1522 DO imo = first_mo, last_mo
1523 WRITE (unit=iw, fmt=fmtstr4) &
1524 "MO|", imo, mo_eigenvalues(imo), &
1525 mo_eigenvalues(imo)*evolt, &
1526 mo_occupation_numbers(imo)
1527 END DO
1528 fmtstr5 = "(A,T59,F22. )"
1529 WRITE (unit=fmtstr5(12:13), fmt="(I2)") after
1530 WRITE (unit=iw, fmt=fmtstr5) &
1531 " MO| Sum:", accurate_sum(mo_occupation_numbers(:))
1532
1533 END IF ! print_eigvecs
1534
1535 IF (.NOT. my_rtp) THEN
1536 fmtstr6 = "(A,T18,F17. ,A,T41,F17. ,A)"
1537 WRITE (unit=fmtstr6(12:13), fmt="(I2)") after
1538 WRITE (unit=fmtstr6(25:26), fmt="(I2)") after
1539 WRITE (unit=iw, fmt=fmtstr6) &
1540 " MO| E(Fermi):", mo_set%mu, " a.u.", mo_set%mu*evolt, " eV"
1541 END IF
1542 IF ((homo > 0) .AND. .NOT. my_rtp) THEN
1543 IF ((mo_occupation_numbers(homo) == maxocc) .AND. (last_mo > homo)) THEN
1544 gap = mo_eigenvalues(homo + 1) - &
1545 mo_eigenvalues(homo)
1546 WRITE (unit=iw, fmt=fmtstr6) &
1547 " MO| Band gap:", gap, " a.u.", gap*evolt, " eV"
1548 END IF
1549 END IF
1550 WRITE (unit=iw, fmt="(A)") ""
1551
1552 END IF ! iw
1553
1554 IF (ALLOCATED(mo_eigenvalues)) DEALLOCATE (mo_eigenvalues)
1555 IF (ALLOCATED(mo_occupation_numbers)) DEALLOCATE (mo_occupation_numbers)
1556
1557 CALL cp_print_key_finished_output(iw, logger, dft_section, "PRINT%MO", &
1558 ignore_should_output=should_output)
1559
1560 END SUBROUTINE write_mo_set_to_output_unit
1561
1562END MODULE qs_mo_io
dgemm
static void dgemm(const char transa, const char transb, const int m, const int n, const int k, const double alpha, const double *a, const int lda, const double *b, const int ldb, const double beta, double *c, const int ldc)
Convenient wrapper to hide Fortran nature of dgemm_, swapping a and b.
Definition grid_cpu_task_list.c:225
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
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
kahan_sum::accurate_sum
Definition kahan_sum.F:41
qs_density_matrices::calculate_density_matrix
Definition qs_density_matrices.F:58
qs_mo_methods::calculate_subspace_eigenvalues
Definition qs_mo_methods.F:68
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:48
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
basis_set_types
Definition basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum, ccon)
...
Definition basis_set_types.F:643
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_binary_write
subroutine, public dbcsr_binary_write(matrix, filepath)
...
Definition cp_dbcsr_api.F:289
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1141
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_checksum
real(kind=dp) function, public dbcsr_checksum(matrix, pos)
Calculates the checksum of a DBCSR matrix.
Definition cp_dbcsr_contrib.F:628
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
cp_dbcsr_output
DBCSR output in CP2K.
Definition cp_dbcsr_output.F:17
cp_dbcsr_output::cp_dbcsr_write_sparse_matrix
subroutine, public cp_dbcsr_write_sparse_matrix(sparse_matrix, before, after, qs_env, para_env, first_row, last_row, first_col, last_col, scale, output_unit, omit_headers, cartesian_basis)
...
Definition cp_dbcsr_output.F:165
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_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_write_unformatted
subroutine, public cp_fm_write_unformatted(fm, unit)
...
Definition cp_fm_types.F:2224
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_unit_nr
recursive integer function, public cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
asks the default unit number of the given logger. try to use cp_logger_get_unit_nr
Definition cp_log_handling.F:567
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:1067
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
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
kahan_sum
sums arrays of real/complex numbers with much reduced round-off as compared to a naive implementation...
Definition kahan_sum.F:29
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
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::nco
integer, dimension(:), allocatable, public nco
Definition orbital_pointers.F:42
orbital_pointers::indco
integer, dimension(:, :), allocatable, public indco
Definition orbital_pointers.F:43
orbital_pointers::nso
integer, dimension(:), allocatable, public nso
Definition orbital_pointers.F:42
orbital_symbols
orbital_symbols
Definition orbital_symbols.F:14
orbital_symbols::cgf_symbol
character(len=12) function, public cgf_symbol(n, lxyz)
Build a Cartesian orbital symbol (orbital labels for printing).
Definition orbital_symbols.F:44
orbital_symbols::sgf_symbol
character(len=6) function, public sgf_symbol(n, l, m)
Build a spherical orbital symbol (orbital labels for printing).
Definition orbital_symbols.F:107
orbital_transformation_matrices
Calculation of the spherical harmonics and the corresponding orbital transformation matrices.
Definition orbital_transformation_matrices.F:17
orbital_transformation_matrices::orbtramat
type(orbtramat_type), dimension(:), pointer, public orbtramat
Definition orbital_transformation_matrices.F:47
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
qs_density_matrices
collects routines that calculate density matrices
Definition qs_density_matrices.F:14
qs_dftb_types
Definition of the DFTB parameter types.
Definition qs_dftb_types.F:12
qs_dftb_utils
Working with the DFTB parameter types.
Definition qs_dftb_utils.F:12
qs_dftb_utils::get_dftb_atom_param
subroutine, public get_dftb_atom_param(dftb_parameter, name, typ, defined, z, zeff, natorb, lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq)
...
Definition qs_dftb_utils.F:123
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, mimic, 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, xcint_weights, 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:530
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:468
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:913
qs_ks_types
Definition qs_ks_types.F:15
qs_mo_io
Definition and initialisation of the mo data type.
Definition qs_mo_io.F:21
qs_mo_io::wfn_restart_file_name
subroutine, public wfn_restart_file_name(filename, exist, section, logger, kp, xas, rtp)
...
Definition qs_mo_io.F:460
qs_mo_io::read_mo_set_from_restart
subroutine, public read_mo_set_from_restart(mo_array, qs_kind_set, particle_set, para_env, id_nr, multiplicity, dft_section, natom_mismatch, cdft, out_unit)
...
Definition qs_mo_io.F:526
qs_mo_io::read_rt_mos_from_restart
subroutine, public read_rt_mos_from_restart(mo_array, rt_mos, qs_kind_set, particle_set, para_env, id_nr, multiplicity, dft_section)
...
Definition qs_mo_io.F:619
qs_mo_io::write_mo_set_to_output_unit
subroutine, public write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, before, kpoint, final_mos, spin, solver_method, rtp, cpart, sim_step, umo_set, qs_env)
Write MO information to output file (eigenvalues, occupation numbers, coefficients)
Definition qs_mo_io.F:1022
qs_mo_io::write_dm_binary_restart
subroutine, public write_dm_binary_restart(mo_array, dft_section, tmpl_matrix)
calculates density matrix from mo set and writes the density matrix into a binary restart file
Definition qs_mo_io.F:184
qs_mo_io::write_mo_set_low
subroutine, public write_mo_set_low(mo_array, qs_kind_set, particle_set, ires, rt_mos, matrix_ks)
...
Definition qs_mo_io.F:297
qs_mo_io::read_mos_restart_low
subroutine, public read_mos_restart_low(mos, para_env, qs_kind_set, particle_set, natom, rst_unit, multiplicity, rt_mos, natom_mismatch)
Reading the mos from apreviously defined restart file.
Definition qs_mo_io.F:697
qs_mo_io::write_mo_set_to_restart
subroutine, public write_mo_set_to_restart(mo_array, particle_set, dft_section, qs_kind_set, matrix_ks)
...
Definition qs_mo_io.F:117
qs_mo_io::write_rt_mos_to_restart
subroutine, public write_rt_mos_to_restart(mo_array, rt_mos, particle_set, dft_section, qs_kind_set)
...
Definition qs_mo_io.F:246
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition qs_mo_methods.F:14
qs_mo_occupation
Set occupation of molecular orbitals.
Definition qs_mo_occupation.F:15
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:401
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::release_neighbor_list_sets
subroutine, public release_neighbor_list_sets(nlists)
releases an array of neighbor_list_sets
Definition qs_neighbor_list_types.F:1095
qs_neighbor_lists
Generate the atomic neighbor lists.
Definition qs_neighbor_lists.F:19
qs_neighbor_lists::setup_neighbor_list
subroutine, public setup_neighbor_list(ab_list, basis_set_a, basis_set_b, qs_env, mic, symmetric, molecular, operator_type)
Build a neighborlist.
Definition qs_neighbor_lists.F:1505
qs_overlap
Calculation of overlap matrix, its derivatives and forces.
Definition qs_overlap.F:19
qs_overlap::build_overlap_matrix_simple
subroutine, public build_overlap_matrix_simple(ks_env, matrix_s, basis_set_list_a, basis_set_list_b, sab_nl, lcart)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition qs_overlap.F:575
basis_set_types::gto_basis_set_p_type
Definition basis_set_types.F:94
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
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
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:743
particle_types::particle_type
Definition particle_types.F:35
qs_dftb_types::qs_dftb_atom_type
Definition qs_dftb_types.F:27
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
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_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