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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 cpassert(ASSOCIATED(mo_array(ispin)%mo_coeff_b))
146 CALL copy_dbcsr_to_fm(mo_array(ispin)%mo_coeff_b, &
147 mo_array(ispin)%mo_coeff) !fm->dbcsr
148 END DO
149 END IF
150
151 DO ikey = 1, SIZE(keys)
152 IF (btest(cp_print_key_should_output(logger%iter_info, &
153 dft_section, keys(ikey)), cp_p_file)) THEN
154 ires = cp_print_key_unit_nr(logger, dft_section, keys(ikey), &
155 extension=".wfn", file_status="REPLACE", file_action="WRITE", &
156 do_backup=.true., file_form="UNFORMATTED")
157 IF (PRESENT(matrix_ks)) THEN
158 CALL write_mo_set_low(mo_array, particle_set=particle_set, qs_kind_set=qs_kind_set, &
159 ires=ires, matrix_ks=matrix_ks)
160 ELSE
161 CALL write_mo_set_low(mo_array, particle_set=particle_set, qs_kind_set=qs_kind_set, &
162 ires=ires)
163 END IF
164 CALL cp_print_key_finished_output(ires, logger, dft_section, trim(keys(ikey)))
165 END IF
166 END DO
167 END IF
168
169 CALL timestop(handle)
170
171 END SUBROUTINE write_mo_set_to_restart
172
173! **************************************************************************************************
174!> \brief calculates density matrix from mo set and writes the density matrix
175!> into a binary restart file
176!> \param mo_array mos
177!> \param dft_section dft input section
178!> \param tmpl_matrix template dbcsr matrix
179!> \author Mohammad Hossein Bani-Hashemian
180! **************************************************************************************************
181 SUBROUTINE write_dm_binary_restart(mo_array, dft_section, tmpl_matrix)
182
183 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mo_array
184 TYPE(section_vals_type), POINTER :: dft_section
185 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: tmpl_matrix
186
187 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_dm_binary_restart'
188
189 CHARACTER(LEN=default_path_length) :: file_name, project_name
190 INTEGER :: handle, ispin, unit_nr
191 LOGICAL :: do_dm_restart
192 REAL(kind=dp) :: cs_pos
193 TYPE(cp_logger_type), POINTER :: logger
194 TYPE(dbcsr_type), POINTER :: matrix_p_tmp
195
196 CALL timeset(routinen, handle)
197 logger => cp_get_default_logger()
198 IF (logger%para_env%is_source()) THEN
199 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
200 ELSE
201 unit_nr = -1
202 END IF
203
204 project_name = logger%iter_info%project_name
205 CALL section_vals_val_get(dft_section, "SCF%PRINT%DM_RESTART_WRITE", l_val=do_dm_restart)
206 NULLIFY (matrix_p_tmp)
207
208 IF (do_dm_restart) THEN
209 ALLOCATE (matrix_p_tmp)
210 DO ispin = 1, SIZE(mo_array)
211 CALL dbcsr_create(matrix_p_tmp, template=tmpl_matrix(ispin)%matrix, name="DM RESTART")
212
213 IF (.NOT. ASSOCIATED(mo_array(ispin)%mo_coeff_b)) cpabort("mo_coeff_b NOT ASSOCIATED")
214
215 CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, mo_array(ispin)%mo_coeff_b)
216 CALL calculate_density_matrix(mo_array(ispin), matrix_p_tmp, &
217 use_dbcsr=.true., retain_sparsity=.false.)
218
219 WRITE (file_name, '(A,I0,A)') trim(project_name)//"_SCF_DM_SPIN_", ispin, "_RESTART.dm"
220 cs_pos = dbcsr_checksum(matrix_p_tmp, pos=.true.)
221 IF (unit_nr > 0) THEN
222 WRITE (unit_nr, '(T2,A,E20.8)') "Writing restart DM "//trim(file_name)//" with checksum: ", cs_pos
223 END IF
224 CALL dbcsr_binary_write(matrix_p_tmp, file_name)
225
226 CALL dbcsr_release(matrix_p_tmp)
227 END DO
228 DEALLOCATE (matrix_p_tmp)
229 END IF
230
231 CALL timestop(handle)
232
233 END SUBROUTINE write_dm_binary_restart
234
235! **************************************************************************************************
236!> \brief ...
237!> \param mo_array ...
238!> \param rt_mos ...
239!> \param particle_set ...
240!> \param dft_section ...
241!> \param qs_kind_set ...
242! **************************************************************************************************
243 SUBROUTINE write_rt_mos_to_restart(mo_array, rt_mos, particle_set, dft_section, qs_kind_set)
244
245 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mo_array
246 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: rt_mos
247 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
248 TYPE(section_vals_type), POINTER :: dft_section
249 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
250
251 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_rt_mos_to_restart'
252 CHARACTER(LEN=43), DIMENSION(2), PARAMETER :: keys = [ &
253 "REAL_TIME_PROPAGATION%PRINT%RESTART_HISTORY", &
254 "REAL_TIME_PROPAGATION%PRINT%RESTART "]
255
256 INTEGER :: handle, ikey, ires
257 TYPE(cp_logger_type), POINTER :: logger
258
259 CALL timeset(routinen, handle)
260 logger => cp_get_default_logger()
261
262 IF (btest(cp_print_key_should_output(logger%iter_info, &
263 dft_section, keys(1)), cp_p_file) .OR. &
264 btest(cp_print_key_should_output(logger%iter_info, &
265 dft_section, keys(2)), cp_p_file)) THEN
266
267 DO ikey = 1, SIZE(keys)
268
269 IF (btest(cp_print_key_should_output(logger%iter_info, &
270 dft_section, keys(ikey)), cp_p_file)) THEN
271 ires = cp_print_key_unit_nr(logger, dft_section, keys(ikey), &
272 extension=".rtpwfn", file_status="REPLACE", file_action="WRITE", &
273 do_backup=.true., file_form="UNFORMATTED")
274 CALL write_mo_set_low(mo_array, qs_kind_set=qs_kind_set, particle_set=particle_set, &
275 ires=ires, rt_mos=rt_mos)
276 CALL cp_print_key_finished_output(ires, logger, dft_section, trim(keys(ikey)))
277 END IF
278 END DO
279 END IF
280
281 CALL timestop(handle)
282
283 END SUBROUTINE write_rt_mos_to_restart
284
285! **************************************************************************************************
286!> \brief ...
287!> \param mo_array ...
288!> \param qs_kind_set ...
289!> \param particle_set ...
290!> \param ires ...
291!> \param rt_mos ...
292!> \param matrix_ks ...
293! **************************************************************************************************
294 SUBROUTINE write_mo_set_low(mo_array, qs_kind_set, particle_set, ires, rt_mos, matrix_ks)
295
296 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mo_array
297 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
298 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
299 INTEGER :: ires
300 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN), &
301 OPTIONAL :: rt_mos
302 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
303 POINTER :: matrix_ks
304
305 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_mo_set_low'
306
307 INTEGER :: handle, iatom, ikind, imat, iset, &
308 ishell, ispin, lmax, lshell, &
309 max_block, nao, natom, nmo, nset, &
310 nset_max, nshell_max, nspin
311 INTEGER, DIMENSION(:), POINTER :: nset_info, nshell
312 INTEGER, DIMENSION(:, :), POINTER :: l, nshell_info
313 INTEGER, DIMENSION(:, :, :), POINTER :: nso_info
314 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues, mo_occupation_numbers
315 TYPE(cp_fm_type), POINTER :: mo_coeff
316 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
317 TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
318
319 CALL timeset(routinen, handle)
320
321 NULLIFY (mo_coeff)
322 NULLIFY (mo_eigenvalues)
323 NULLIFY (mo_occupation_numbers)
324
325 nspin = SIZE(mo_array)
326 nao = mo_array(1)%nao
327
328 IF (ires > 0) THEN
329 ! Create some info about the basis set first
330 natom = SIZE(particle_set, 1)
331 nset_max = 0
332 nshell_max = 0
333
334 DO iatom = 1, natom
335 NULLIFY (orb_basis_set, dftb_parameter)
336 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
337 CALL get_qs_kind(qs_kind_set(ikind), &
338 basis_set=orb_basis_set, &
339 dftb_parameter=dftb_parameter)
340 IF (ASSOCIATED(orb_basis_set)) THEN
341 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
342 nset=nset, &
343 nshell=nshell, &
344 l=l)
345 nset_max = max(nset_max, nset)
346 DO iset = 1, nset
347 nshell_max = max(nshell_max, nshell(iset))
348 END DO
349 ELSE IF (ASSOCIATED(dftb_parameter)) THEN
350 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
351 nset_max = max(nset_max, 1)
352 nshell_max = max(nshell_max, lmax + 1)
353 ELSE
354 ! We assume here an atom without a basis set
355 ! CPABORT("Unknown basis type. ")
356 END IF
357 END DO
358
359 ALLOCATE (nso_info(nshell_max, nset_max, natom))
360 nso_info(:, :, :) = 0
361
362 ALLOCATE (nshell_info(nset_max, natom))
363 nshell_info(:, :) = 0
364
365 ALLOCATE (nset_info(natom))
366 nset_info(:) = 0
367
368 DO iatom = 1, natom
369 NULLIFY (orb_basis_set, dftb_parameter)
370 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
371 CALL get_qs_kind(qs_kind_set(ikind), &
372 basis_set=orb_basis_set, dftb_parameter=dftb_parameter)
373 IF (ASSOCIATED(orb_basis_set)) THEN
374 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
375 nset=nset, &
376 nshell=nshell, &
377 l=l)
378 nset_info(iatom) = nset
379 DO iset = 1, nset
380 nshell_info(iset, iatom) = nshell(iset)
381 DO ishell = 1, nshell(iset)
382 lshell = l(ishell, iset)
383 nso_info(ishell, iset, iatom) = nso(lshell)
384 END DO
385 END DO
386 ELSE IF (ASSOCIATED(dftb_parameter)) THEN
387 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
388 nset_info(iatom) = 1
389 nshell_info(1, iatom) = lmax + 1
390 DO ishell = 1, lmax + 1
391 lshell = ishell - 1
392 nso_info(ishell, 1, iatom) = nso(lshell)
393 END DO
394 ELSE
395 ! We assume here an atom without a basis set
396 ! CPABORT("Unknown basis type. ")
397 END IF
398 END DO
399
400 WRITE (ires) natom, nspin, nao, nset_max, nshell_max
401 WRITE (ires) nset_info
402 WRITE (ires) nshell_info
403 WRITE (ires) nso_info
404
405 DEALLOCATE (nset_info)
406
407 DEALLOCATE (nshell_info)
408
409 DEALLOCATE (nso_info)
410 END IF
411
412 ! Use the ScaLAPACK block size as a default for buffering columns
413 CALL cp_fm_get_info(mo_array(1)%mo_coeff, ncol_block=max_block)
414 DO ispin = 1, nspin
415 mo_coeff => mo_array(ispin)%mo_coeff
416 nmo = mo_array(ispin)%nmo
417 IF (nmo > 0) THEN
418 mo_eigenvalues => mo_array(ispin)%eigenvalues
419 mo_occupation_numbers => mo_array(ispin)%occupation_numbers
420 IF (PRESENT(matrix_ks)) THEN
421 ! With OT: use the Kohn-Sham matrix for the update of the MO eigenvalues
422 CALL calculate_subspace_eigenvalues(orbitals=mo_coeff, &
423 ks_matrix=matrix_ks(ispin)%matrix, &
424 evals_arg=mo_eigenvalues)
425 END IF
426 IF (ires > 0) THEN
427 WRITE (ires) nmo, &
428 mo_array(ispin)%homo, &
429 mo_array(ispin)%lfomo, &
430 mo_array(ispin)%nelectron
431 WRITE (ires) mo_eigenvalues(1:nmo), mo_occupation_numbers(1:nmo)
432 END IF
433 END IF
434 IF (PRESENT(rt_mos)) THEN
435 DO imat = 2*ispin - 1, 2*ispin
436 CALL cp_fm_write_unformatted(rt_mos(imat), ires)
437 END DO
438 ELSE
439 CALL cp_fm_write_unformatted(mo_coeff, ires)
440 END IF
441 END DO
442
443 CALL timestop(handle)
444
445 END SUBROUTINE write_mo_set_low
446
447! **************************************************************************************************
448!> \brief ...
449!> \param filename ...
450!> \param exist ...
451!> \param section ...
452!> \param logger ...
453!> \param kp ...
454!> \param xas ...
455!> \param rtp ...
456! **************************************************************************************************
457 SUBROUTINE wfn_restart_file_name(filename, exist, section, logger, kp, xas, rtp)
458 CHARACTER(LEN=default_path_length), INTENT(OUT) :: filename
459 LOGICAL, INTENT(OUT) :: exist
460 TYPE(section_vals_type), POINTER :: section
461 TYPE(cp_logger_type), POINTER :: logger
462 LOGICAL, INTENT(IN), OPTIONAL :: kp, xas, rtp
463
464 INTEGER :: n_rep_val
465 LOGICAL :: my_kp, my_rtp, my_xas
466 TYPE(section_vals_type), POINTER :: print_key
467
468 my_kp = .false.
469 my_xas = .false.
470 my_rtp = .false.
471 IF (PRESENT(kp)) my_kp = kp
472 IF (PRESENT(xas)) my_xas = xas
473 IF (PRESENT(rtp)) my_rtp = rtp
474
475 exist = .false.
476 CALL section_vals_val_get(section, "WFN_RESTART_FILE_NAME", n_rep_val=n_rep_val)
477 IF (n_rep_val > 0) THEN
478 CALL section_vals_val_get(section, "WFN_RESTART_FILE_NAME", c_val=filename)
479 ELSE
480 IF (my_xas) THEN
481 ! try to read from the filename that is generated automatically from the printkey
482 print_key => section_vals_get_subs_vals(section, "PRINT%RESTART")
483 filename = cp_print_key_generate_filename(logger, print_key, &
484 extension="", my_local=.false.)
485 ELSE IF (my_rtp) THEN
486 ! try to read from the filename that is generated automatically from the printkey
487 print_key => section_vals_get_subs_vals(section, "REAL_TIME_PROPAGATION%PRINT%RESTART")
488 filename = cp_print_key_generate_filename(logger, print_key, &
489 extension=".rtpwfn", my_local=.false.)
490 ELSE IF (my_kp) THEN
491 ! try to read from the filename that is generated automatically from the printkey
492 print_key => section_vals_get_subs_vals(section, "SCF%PRINT%RESTART")
493 filename = cp_print_key_generate_filename(logger, print_key, &
494 extension=".kp", my_local=.false.)
495 ELSE
496 ! try to read from the filename that is generated automatically from the printkey
497 print_key => section_vals_get_subs_vals(section, "SCF%PRINT%RESTART")
498 filename = cp_print_key_generate_filename(logger, print_key, &
499 extension=".wfn", my_local=.false.)
500 END IF
501 END IF
502 IF (.NOT. my_xas) THEN
503 INQUIRE (file=filename, exist=exist)
504 END IF
505
506 END SUBROUTINE wfn_restart_file_name
507
508! **************************************************************************************************
509!> \brief ...
510!> \param mo_array ...
511!> \param qs_kind_set ...
512!> \param particle_set ...
513!> \param para_env ...
514!> \param id_nr ...
515!> \param multiplicity ...
516!> \param dft_section ...
517!> \param natom_mismatch ...
518!> \param cdft ...
519!> \param out_unit ...
520! **************************************************************************************************
521 SUBROUTINE read_mo_set_from_restart(mo_array, qs_kind_set, particle_set, &
522 para_env, id_nr, multiplicity, dft_section, natom_mismatch, &
523 cdft, out_unit)
524
525 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mo_array
526 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
527 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
528 TYPE(mp_para_env_type), POINTER :: para_env
529 INTEGER, INTENT(IN) :: id_nr, multiplicity
530 TYPE(section_vals_type), POINTER :: dft_section
531 LOGICAL, INTENT(OUT), OPTIONAL :: natom_mismatch
532 LOGICAL, INTENT(IN), OPTIONAL :: cdft
533 INTEGER, INTENT(IN), OPTIONAL :: out_unit
534
535 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_mo_set_from_restart'
536
537 CHARACTER(LEN=default_path_length) :: file_name
538 INTEGER :: handle, ispin, my_out_unit, natom, &
539 nspin, restart_unit
540 LOGICAL :: exist, my_cdft
541 TYPE(cp_logger_type), POINTER :: logger
542
543 CALL timeset(routinen, handle)
544 logger => cp_get_default_logger()
545 my_cdft = .false.
546 IF (PRESENT(cdft)) my_cdft = cdft
547 my_out_unit = -1
548 IF (PRESENT(out_unit)) my_out_unit = out_unit
549
550 nspin = SIZE(mo_array)
551 restart_unit = -1
552
553 IF (para_env%is_source()) THEN
554
555 natom = SIZE(particle_set, 1)
556 CALL wfn_restart_file_name(file_name, exist, dft_section, logger)
557 IF (id_nr /= 0) THEN
558 ! Is it one of the backup files?
559 file_name = trim(file_name)//".bak-"//adjustl(cp_to_string(id_nr))
560 END IF
561
562 CALL open_file(file_name=file_name, &
563 file_action="READ", &
564 file_form="UNFORMATTED", &
565 file_status="OLD", &
566 unit_number=restart_unit)
567
568 END IF
569
570 CALL read_mos_restart_low(mo_array, para_env=para_env, qs_kind_set=qs_kind_set, &
571 particle_set=particle_set, natom=natom, &
572 rst_unit=restart_unit, multiplicity=multiplicity, natom_mismatch=natom_mismatch)
573
574 IF (PRESENT(natom_mismatch)) THEN
575 ! read_mos_restart_low only the io_node returns natom_mismatch, must broadcast it
576 CALL para_env%bcast(natom_mismatch)
577 IF (natom_mismatch) THEN
578 IF (para_env%is_source()) CALL close_file(unit_number=restart_unit)
579 CALL timestop(handle)
580 RETURN
581 END IF
582 END IF
583
584 ! Close restart file
585 IF (para_env%is_source()) THEN
586 IF (my_out_unit > 0) THEN
587 WRITE (unit=my_out_unit, fmt="(T2,A)") &
588 "WFN_RESTART| Restart file "//trim(file_name)//" read"
589 END IF
590 CALL close_file(unit_number=restart_unit)
591 END IF
592
593 ! CDFT has no real dft_section and does not need to print
594 IF (.NOT. my_cdft) THEN
595 DO ispin = 1, nspin
596 CALL write_mo_set_to_output_unit(mo_array(ispin), qs_kind_set, particle_set, &
597 dft_section, 4, 0, final_mos=.false.)
598 END DO
599 END IF
600
601 CALL timestop(handle)
602
603 END SUBROUTINE read_mo_set_from_restart
604
605! **************************************************************************************************
606!> \brief ...
607!> \param mo_array ...
608!> \param rt_mos ...
609!> \param qs_kind_set ...
610!> \param particle_set ...
611!> \param para_env ...
612!> \param id_nr ...
613!> \param multiplicity ...
614!> \param dft_section ...
615! **************************************************************************************************
616 SUBROUTINE read_rt_mos_from_restart(mo_array, rt_mos, qs_kind_set, particle_set, para_env, id_nr, multiplicity, dft_section)
617
618 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mo_array
619 TYPE(cp_fm_type), DIMENSION(:), POINTER :: rt_mos
620 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
621 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
622 TYPE(mp_para_env_type), POINTER :: para_env
623 INTEGER, INTENT(IN) :: id_nr, multiplicity
624 TYPE(section_vals_type), POINTER :: dft_section
625
626 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_rt_mos_from_restart'
627
628 CHARACTER(LEN=default_path_length) :: file_name
629 INTEGER :: handle, ispin, natom, nspin, &
630 restart_unit, unit_nr
631 LOGICAL :: exist
632 TYPE(cp_logger_type), POINTER :: logger
633
634 CALL timeset(routinen, handle)
635 logger => cp_get_default_logger()
636
637 nspin = SIZE(mo_array)
638 restart_unit = -1
639
640 IF (para_env%is_source()) THEN
641
642 natom = SIZE(particle_set, 1)
643 CALL wfn_restart_file_name(file_name, exist, dft_section, logger, rtp=.true.)
644 IF (id_nr /= 0) THEN
645 ! Is it one of the backup files?
646 file_name = trim(file_name)//".bak-"//adjustl(cp_to_string(id_nr))
647 END IF
648
649 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
650 IF (unit_nr > 0) THEN
651 WRITE (unit_nr, '(T2,A)') "Read RTP restart from the file: "//trim(file_name)
652 END IF
653
654 CALL open_file(file_name=file_name, &
655 file_action="READ", &
656 file_form="UNFORMATTED", &
657 file_status="OLD", &
658 unit_number=restart_unit)
659
660 END IF
661
662 CALL read_mos_restart_low(mo_array, rt_mos=rt_mos, para_env=para_env, &
663 particle_set=particle_set, qs_kind_set=qs_kind_set, natom=natom, &
664 rst_unit=restart_unit, multiplicity=multiplicity)
665
666 ! Close restart file
667 IF (para_env%is_source()) CALL close_file(unit_number=restart_unit)
668
669 DO ispin = 1, nspin
670 CALL write_mo_set_to_output_unit(mo_array(ispin), qs_kind_set, particle_set, &
671 dft_section, 4, 0, final_mos=.false.)
672 END DO
673
674 CALL timestop(handle)
675
676 END SUBROUTINE read_rt_mos_from_restart
677
678! **************************************************************************************************
679!> \brief Reading the mos from apreviously defined restart file
680!> \param mos ...
681!> \param para_env ...
682!> \param qs_kind_set ...
683!> \param particle_set ...
684!> \param natom ...
685!> \param rst_unit ...
686!> \param multiplicity ...
687!> \param rt_mos ...
688!> \param natom_mismatch ...
689!> \par History
690!> 12.2007 created [MI]
691!> \author MI
692! **************************************************************************************************
693 SUBROUTINE read_mos_restart_low(mos, para_env, qs_kind_set, particle_set, natom, rst_unit, &
694 multiplicity, rt_mos, natom_mismatch)
695
696 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
697 TYPE(mp_para_env_type), POINTER :: para_env
698 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
699 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
700 INTEGER, INTENT(IN) :: natom, rst_unit
701 INTEGER, INTENT(in), OPTIONAL :: multiplicity
702 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: rt_mos
703 LOGICAL, INTENT(OUT), OPTIONAL :: natom_mismatch
704
705 INTEGER :: homo, homo_read, i, iatom, ikind, imat, irow, iset, iset_read, ishell, &
706 ishell_read, iso, ispin, lfomo_read, lmax, lshell, my_mult, nao, nao_read, natom_read, &
707 nelectron, nelectron_read, nmo, nmo_read, nnshell, nset, nset_max, nshell_max, nspin, &
708 nspin_read, offset_read
709 INTEGER, DIMENSION(:), POINTER :: nset_info, nshell
710 INTEGER, DIMENSION(:, :), POINTER :: l, nshell_info
711 INTEGER, DIMENSION(:, :, :), POINTER :: nso_info, offset_info
712 LOGICAL :: minbas, natom_match, use_this
713 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eig_read, occ_read
714 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer, vecbuffer_read
715 TYPE(cp_logger_type), POINTER :: logger
716 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
717 TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
718
719 logger => cp_get_default_logger()
720
721 nspin = SIZE(mos)
722 nao = mos(1)%nao
723 my_mult = 0
724 IF (PRESENT(multiplicity)) my_mult = multiplicity
725
726 IF (para_env%is_source()) THEN
727 READ (rst_unit) natom_read, nspin_read, nao_read, nset_max, nshell_max
728 IF (PRESENT(rt_mos)) THEN
729 IF (nspin_read /= nspin) THEN
730 cpabort("To change nspin is not possible. ")
731 END IF
732 ELSE
733 ! we should allow for restarting with different spin settings
734 IF (nspin_read /= nspin) THEN
735 WRITE (cp_logger_get_default_unit_nr(logger), *) &
736 "READ RESTART : WARNING : nspin is not equal "
737 END IF
738 ! this case needs fixing of homo/lfomo/nelec/occupations ...
739 IF (nspin_read > nspin) THEN
740 cpabort("Reducing nspin is not possible. ")
741 END IF
742 END IF
743
744 natom_match = (natom_read == natom)
745
746 IF (natom_match) THEN ! actually do the read read
747
748 ! Let's make it possible to change the basis set
749 ALLOCATE (nso_info(nshell_max, nset_max, natom_read))
750 ALLOCATE (nshell_info(nset_max, natom_read))
751 ALLOCATE (nset_info(natom_read))
752 ALLOCATE (offset_info(nshell_max, nset_max, natom_read))
753
754 IF (nao_read /= nao) THEN
755 WRITE (cp_logger_get_default_unit_nr(logger), *) &
756 " READ RESTART : WARNING : DIFFERENT # AOs ", nao, nao_read
757 IF (PRESENT(rt_mos)) THEN
758 cpabort("To change basis is not possible. ")
759 END IF
760 END IF
761
762 READ (rst_unit) nset_info
763 READ (rst_unit) nshell_info
764 READ (rst_unit) nso_info
765
766 i = 1
767 DO iatom = 1, natom
768 DO iset = 1, nset_info(iatom)
769 DO ishell = 1, nshell_info(iset, iatom)
770 offset_info(ishell, iset, iatom) = i
771 i = i + nso_info(ishell, iset, iatom)
772 END DO
773 END DO
774 END DO
775
776 ALLOCATE (vecbuffer_read(1, nao_read))
777
778 END IF ! natom_match
779 END IF ! ionode
780
781 ! make natom_match and natom_mismatch uniform across all nodes
782 CALL para_env%bcast(natom_match)
783 IF (PRESENT(natom_mismatch)) natom_mismatch = .NOT. natom_match
784 ! handle natom_match false
785 IF (.NOT. natom_match) THEN
786 IF (PRESENT(natom_mismatch)) THEN
787 WRITE (cp_logger_get_default_unit_nr(logger), *) &
788 " READ RESTART : WARNING : DIFFERENT natom, returning ", natom, natom_read
789 RETURN
790 ELSE
791 cpabort("Incorrect number of atoms in restart file. ")
792 END IF
793 END IF
794
795 CALL para_env%bcast(nspin_read)
796
797 ALLOCATE (vecbuffer(1, nao))
798
799 DO ispin = 1, nspin
800
801 nmo = mos(ispin)%nmo
802 homo = mos(ispin)%homo
803 mos(ispin)%eigenvalues(:) = 0.0_dp
804 mos(ispin)%occupation_numbers(:) = 0.0_dp
805 CALL cp_fm_set_all(mos(ispin)%mo_coeff, 0.0_dp)
806
807 IF (para_env%is_source() .AND. (nmo > 0)) THEN
808 READ (rst_unit) nmo_read, homo_read, lfomo_read, nelectron_read
809 ALLOCATE (eig_read(nmo_read), occ_read(nmo_read))
810 eig_read = 0.0_dp
811 occ_read = 0.0_dp
812
813 nmo = min(nmo, nmo_read)
814 IF (nmo_read < nmo) THEN
815 CALL cp_warn(__location__, &
816 "The number of MOs on the restart unit is smaller than the number of "// &
817 "the allocated MOs. The MO set will be padded with zeros!")
818 END IF
819 IF (nmo_read > nmo) THEN
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 END IF
824
825 READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read)
826 mos(ispin)%eigenvalues(1:nmo) = eig_read(1:nmo)
827 mos(ispin)%occupation_numbers(1:nmo) = occ_read(1:nmo)
828 DEALLOCATE (eig_read, occ_read)
829
830 mos(ispin)%homo = homo_read
831 mos(ispin)%lfomo = lfomo_read
832 IF (min(homo_read, homo) > nmo) THEN
833 IF (nelectron_read == mos(ispin)%nelectron) THEN
834 CALL cp_warn(__location__, &
835 "The number of occupied MOs on the restart unit is larger than "// &
836 "the allocated MOs. The read MO set will be truncated and the occupation numbers recalculated!")
837 CALL set_mo_occupation(mo_set=mos(ispin))
838 ELSE
839 ! can not make this a warning i.e. homo must be smaller than nmo
840 ! otherwise e.g. set_mo_occupation will go out of bounds
841 cpabort("Number of occupied MOs on restart unit larger than allocated MOs. ")
842 END IF
843 END IF
844 END IF
845
846 CALL para_env%bcast(nmo)
847 CALL para_env%bcast(mos(ispin)%homo)
848 CALL para_env%bcast(mos(ispin)%lfomo)
849 CALL para_env%bcast(mos(ispin)%nelectron)
850 CALL para_env%bcast(mos(ispin)%eigenvalues)
851 CALL para_env%bcast(mos(ispin)%occupation_numbers)
852
853 IF (PRESENT(rt_mos)) THEN
854 DO imat = 2*ispin - 1, 2*ispin
855 DO i = 1, nmo
856 IF (para_env%is_source()) THEN
857 READ (rst_unit) vecbuffer
858 ELSE
859 vecbuffer(1, :) = 0.0_dp
860 END IF
861 CALL para_env%bcast(vecbuffer)
862 CALL cp_fm_set_submatrix(rt_mos(imat), &
863 vecbuffer, 1, i, nao, 1, transpose=.true.)
864 END DO
865 END DO
866 ELSE
867 DO i = 1, nmo
868 IF (para_env%is_source()) THEN
869 READ (rst_unit) vecbuffer_read
870 ! now, try to assign the read to the real vector
871 ! in case the basis set changed this involves some guessing
872 irow = 1
873 DO iatom = 1, natom
874 NULLIFY (orb_basis_set, dftb_parameter, l, nshell)
875 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
876 CALL get_qs_kind(qs_kind_set(ikind), &
877 basis_set=orb_basis_set, dftb_parameter=dftb_parameter)
878 IF (ASSOCIATED(orb_basis_set)) THEN
879 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
880 nset=nset, &
881 nshell=nshell, &
882 l=l)
883 minbas = .false.
884 ELSE IF (ASSOCIATED(dftb_parameter)) THEN
885 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
886 nset = 1
887 minbas = .true.
888 ELSE
889 ! assume an atom without basis set
890 ! CPABORT("Unknown basis set type. ")
891 nset = 0
892 END IF
893
894 use_this = .true.
895 iset_read = 1
896 DO iset = 1, nset
897 ishell_read = 1
898 IF (minbas) THEN
899 nnshell = lmax + 1
900 ELSE
901 nnshell = nshell(iset)
902 END IF
903 DO ishell = 1, nnshell
904 IF (minbas) THEN
905 lshell = ishell - 1
906 ELSE
907 lshell = l(ishell, iset)
908 END IF
909 IF (iset_read > nset_info(iatom)) use_this = .false.
910 IF (use_this) THEN ! avoids out of bound access of the lower line if false
911 IF (nso(lshell) == nso_info(ishell_read, iset_read, iatom)) THEN
912 offset_read = offset_info(ishell_read, iset_read, iatom)
913 ishell_read = ishell_read + 1
914 IF (ishell_read > nshell_info(iset, iatom)) THEN
915 ishell_read = 1
916 iset_read = iset_read + 1
917 END IF
918 ELSE
919 use_this = .false.
920 END IF
921 END IF
922 DO iso = 1, nso(lshell)
923 IF (use_this) THEN
924 IF (offset_read - 1 + iso < 1 .OR. offset_read - 1 + iso > nao_read) THEN
925 vecbuffer(1, irow) = 0.0_dp
926 ELSE
927 vecbuffer(1, irow) = vecbuffer_read(1, offset_read - 1 + iso)
928 END IF
929 ELSE
930 vecbuffer(1, irow) = 0.0_dp
931 END IF
932 irow = irow + 1
933 END DO
934 use_this = .true.
935 END DO
936 END DO
937 END DO
938
939 ELSE
940
941 vecbuffer(1, :) = 0.0_dp
942
943 END IF
944
945 CALL para_env%bcast(vecbuffer)
946 CALL cp_fm_set_submatrix(mos(ispin)%mo_coeff, &
947 vecbuffer, 1, i, nao, 1, transpose=.true.)
948 END DO
949 END IF
950 ! Skip extra MOs if there any
951 IF (para_env%is_source()) THEN
952 !ignore nmo = 0
953 IF (nmo > 0) THEN
954 DO i = nmo + 1, nmo_read
955 READ (rst_unit) vecbuffer_read
956 END DO
957 END IF
958 END IF
959
960 IF (.NOT. PRESENT(rt_mos)) THEN
961 IF (ispin == 1 .AND. nspin_read < nspin) THEN
962
963 mos(ispin + 1)%homo = mos(ispin)%homo
964 mos(ispin + 1)%lfomo = mos(ispin)%lfomo
965 nelectron = mos(ispin)%nelectron
966 IF (my_mult /= 1) THEN
967 CALL cp_abort(__location__, &
968 "Restarting an LSD calculation from an LDA wfn only works for multiplicity=1 (singlets).")
969 END IF
970 IF (mos(ispin + 1)%nelectron < 0) THEN
971 cpabort("LSD: too few electrons for this multiplisity. ")
972 END IF
973 mos(ispin + 1)%eigenvalues = mos(ispin)%eigenvalues
974 mos(ispin)%occupation_numbers = mos(ispin)%occupation_numbers/2.0_dp
975 mos(ispin + 1)%occupation_numbers = mos(ispin)%occupation_numbers
976 CALL cp_fm_to_fm(mos(ispin)%mo_coeff, mos(ispin + 1)%mo_coeff)
977 EXIT
978 END IF
979 END IF
980 END DO ! ispin
981
982 DEALLOCATE (vecbuffer)
983
984 IF (para_env%is_source()) THEN
985 DEALLOCATE (vecbuffer_read)
986 DEALLOCATE (offset_info)
987 DEALLOCATE (nso_info)
988 DEALLOCATE (nshell_info)
989 DEALLOCATE (nset_info)
990 END IF
991
992 END SUBROUTINE read_mos_restart_low
993
994! **************************************************************************************************
995!> \brief Write MO information to output file (eigenvalues, occupation numbers, coefficients)
996!> \param mo_set ...
997!> \param qs_kind_set ...
998!> \param particle_set ...
999!> \param dft_section ...
1000!> \param before Digits before the dot
1001!> \param kpoint An integer that labels the current k point, e.g. its index
1002!> \param final_mos ...
1003!> \param spin ...
1004!> \param solver_method ...
1005!> \param rtp ...
1006!> \param cpart ...
1007!> \param sim_step ...
1008!> \param umo_set ...
1009!> \param qs_env ...
1010!> \date 15.05.2001
1011!> \par History:
1012!> - Optionally print Cartesian MOs (20.04.2005, MK)
1013!> - Revise printout of MO information (05.05.2021, MK)
1014!> \par Variables
1015!> - after : Number of digits after point.
1016!> - before: Number of digits before point.
1017!> \author Matthias Krack (MK)
1018!> \version 1.1
1019! **************************************************************************************************
1020 SUBROUTINE write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, &
1021 dft_section, before, kpoint, final_mos, spin, &
1022 solver_method, rtp, cpart, sim_step, umo_set, qs_env)
1023
1024 TYPE(mo_set_type), INTENT(IN) :: mo_set
1025 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1026 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1027 TYPE(section_vals_type), POINTER :: dft_section
1028 INTEGER, INTENT(IN) :: before, kpoint
1029 LOGICAL, INTENT(IN), OPTIONAL :: final_mos
1030 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: spin
1031 CHARACTER(LEN=2), INTENT(IN), OPTIONAL :: solver_method
1032 LOGICAL, INTENT(IN), OPTIONAL :: rtp
1033 INTEGER, INTENT(IN), OPTIONAL :: cpart, sim_step
1034 TYPE(mo_set_type), INTENT(IN), OPTIONAL :: umo_set
1035 TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env
1036
1037 CHARACTER(LEN=12) :: symbol
1038 CHARACTER(LEN=12), DIMENSION(:), POINTER :: bcgf_symbol
1039 CHARACTER(LEN=14) :: fmtstr5
1040 CHARACTER(LEN=15) :: energy_str, orbital_str, step_string
1041 CHARACTER(LEN=2) :: element_symbol, my_solver_method
1042 CHARACTER(LEN=2*default_string_length) :: name
1043 CHARACTER(LEN=21) :: vector_str
1044 CHARACTER(LEN=22) :: fmtstr4
1045 CHARACTER(LEN=24) :: fmtstr2
1046 CHARACTER(LEN=25) :: fmtstr1
1047 CHARACTER(LEN=29) :: fmtstr6
1048 CHARACTER(LEN=4) :: reim
1049 CHARACTER(LEN=40) :: fmtstr3
1050 CHARACTER(LEN=6), DIMENSION(:), POINTER :: bsgf_symbol
1051 INTEGER :: after, first_mo, from, homo, iatom, icgf, ico, icol, ikind, imo, irow, iset, &
1052 isgf, ishell, iso, iw, jcol, last_mo, left, lmax, lshell, nao, natom, ncgf, ncol, nkind, &
1053 nmo, nset, nsgf, numo, right, scf_step, to, width
1054 INTEGER, DIMENSION(:), POINTER :: mo_index_range, nshell
1055 INTEGER, DIMENSION(:, :), POINTER :: l
1056 LOGICAL :: ionode, my_final, my_rtp, omit_headers, print_cartesian, print_cartesian_overlap, &
1057 print_eigvals, print_eigvecs, print_occup, should_output
1058 REAL(kind=dp) :: gap, maxocc
1059 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: mo_eigenvalues, mo_occupation_numbers
1060 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: cmatrix, smatrix
1061 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues, occupation_numbers
1062 TYPE(cp_fm_type), POINTER :: mo_coeff, umo_coeff
1063 TYPE(cp_logger_type), POINTER :: logger
1064 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: sro
1065 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: orb_basis_set_list
1066 TYPE(gto_basis_set_type), POINTER :: orb_basis_set, orbbasis
1067 TYPE(mp_para_env_type), POINTER :: para_env
1068 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1069 POINTER :: sro_list
1070 TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
1071 TYPE(qs_kind_type), POINTER :: qs_kind
1072 TYPE(qs_ks_env_type), POINTER :: ks_env
1073
1074 NULLIFY (bcgf_symbol)
1075 NULLIFY (bsgf_symbol)
1076 NULLIFY (logger)
1077 NULLIFY (mo_index_range)
1078 NULLIFY (nshell)
1079 NULLIFY (mo_coeff)
1080
1081 logger => cp_get_default_logger()
1082 ionode = logger%para_env%is_source()
1083 CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVALUES", l_val=print_eigvals)
1084 CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVECTORS", l_val=print_eigvecs)
1085 CALL section_vals_val_get(dft_section, "PRINT%MO%OCCUPATION_NUMBERS", l_val=print_occup)
1086 CALL section_vals_val_get(dft_section, "PRINT%MO%CARTESIAN", l_val=print_cartesian)
1087 CALL section_vals_val_get(dft_section, "PRINT%MO%MO_INDEX_RANGE", i_vals=mo_index_range)
1088 CALL section_vals_val_get(dft_section, "PRINT%MO%NDIGITS", i_val=after)
1089 CALL section_vals_val_get(dft_section, "PRINT%MO%CARTESIAN_OVERLAP", l_val=print_cartesian_overlap)
1090 after = min(max(after, 1), 16)
1091
1092 ! Do we print the final MO information after SCF convergence is reached (default: no)
1093 IF (PRESENT(final_mos)) THEN
1094 my_final = final_mos
1095 ELSE
1096 my_final = .false.
1097 END IF
1098
1099 ! complex MOS for RTP, no eigenvalues
1100 my_rtp = .false.
1101 IF (PRESENT(rtp)) THEN
1102 my_rtp = rtp
1103 ! print the first time step if MO print required
1104 should_output = btest(cp_print_key_should_output(logger%iter_info, dft_section, &
1105 "PRINT%MO"), cp_p_file) &
1106 .OR. (sim_step == 1)
1107 ELSE
1108 should_output = btest(cp_print_key_should_output(logger%iter_info, dft_section, &
1109 "PRINT%MO"), cp_p_file) .OR. my_final
1110 END IF
1111
1112 IF ((.NOT. should_output) .OR. (.NOT. (print_eigvals .OR. print_eigvecs .OR. print_occup))) RETURN
1113
1114 IF (my_rtp) THEN
1115 cpassert(PRESENT(sim_step))
1116 cpassert(PRESENT(cpart))
1117 scf_step = sim_step
1118 IF (cpart == 0) THEN
1119 reim = "IMAG"
1120 ELSE
1121 reim = "REAL"
1122 END IF
1123 print_eigvals = .false.
1124 ELSE
1125 scf_step = max(0, logger%iter_info%iteration(logger%iter_info%n_rlevel) - 1)
1126 END IF
1127
1128 IF (.NOT. my_final) THEN
1129 IF (.NOT. my_rtp) THEN
1130 step_string = " AFTER SCF STEP"
1131 ELSE
1132 step_string = " AFTER RTP STEP"
1133 END IF
1134 END IF
1135
1136 IF (PRESENT(solver_method)) THEN
1137 my_solver_method = solver_method
1138 ELSE
1139 ! Traditional diagonalization is assumed as default solver method
1140 my_solver_method = "TD"
1141 END IF
1142
1143 ! Retrieve MO information
1144 CALL get_mo_set(mo_set=mo_set, &
1145 mo_coeff=mo_coeff, &
1146 eigenvalues=eigenvalues, &
1147 occupation_numbers=occupation_numbers, &
1148 homo=homo, &
1149 maxocc=maxocc, &
1150 nao=nao, &
1151 nmo=nmo)
1152 IF (PRESENT(umo_set)) THEN
1153 CALL get_mo_set(mo_set=umo_set, &
1154 mo_coeff=umo_coeff, &
1155 nmo=numo)
1156 nmo = nmo + numo
1157 ELSE
1158 numo = 0
1159 END IF
1160 ALLOCATE (mo_eigenvalues(nmo))
1161 mo_eigenvalues(:) = 0.0_dp
1162 mo_eigenvalues(1:nmo - numo) = eigenvalues(1:nmo - numo)
1163 ALLOCATE (mo_occupation_numbers(nmo))
1164 mo_occupation_numbers(:) = 0.0_dp
1165 mo_occupation_numbers(1:nmo - numo) = occupation_numbers(1:nmo - numo)
1166 IF (numo > 0) THEN
1167 CALL get_mo_set(mo_set=umo_set, &
1168 eigenvalues=eigenvalues)
1169 mo_eigenvalues(nmo - numo + 1:nmo) = eigenvalues(1:numo)
1170 END IF
1171
1172 IF (print_eigvecs) THEN
1173 ALLOCATE (smatrix(nao, nmo))
1174 CALL cp_fm_get_submatrix(mo_coeff, smatrix(1:nao, 1:nmo - numo))
1175 IF (numo > 0) THEN
1176 CALL cp_fm_get_submatrix(umo_coeff, smatrix(1:nao, nmo - numo + 1:nmo))
1177 END IF
1178 IF (.NOT. ionode) THEN
1179 DEALLOCATE (smatrix)
1180 END IF
1181 END IF
1182
1183 IF (PRESENT(qs_env)) THEN
1184 IF (ASSOCIATED(qs_env) .AND. my_final .AND. print_cartesian_overlap) THEN
1185 NULLIFY (qs_kind_set)
1186 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
1187 nkind = SIZE(qs_kind_set)
1188
1189 IF (btest(cp_print_key_should_output(logger%iter_info, &
1190 qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP"), cp_p_file)) THEN
1191 ALLOCATE (orb_basis_set_list(nkind))
1192 DO ikind = 1, nkind
1193 qs_kind => qs_kind_set(ikind)
1194 NULLIFY (orb_basis_set_list(ikind)%gto_basis_set)
1195 NULLIFY (orbbasis)
1196 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orbbasis, basis_type="ORB")
1197 IF (ASSOCIATED(orbbasis)) orb_basis_set_list(ikind)%gto_basis_set => orbbasis
1198 END DO
1199 NULLIFY (sro_list)
1200 CALL setup_neighbor_list(sro_list, orb_basis_set_list, qs_env=qs_env)
1201 NULLIFY (sro)
1202 NULLIFY (para_env)
1203 CALL get_qs_env(qs_env, ks_env=ks_env, para_env=para_env)
1204 CALL build_overlap_matrix_simple(ks_env, sro, &
1205 orb_basis_set_list, orb_basis_set_list, sro_list, .true.)
1206 CALL release_neighbor_list_sets(sro_list)
1207
1208 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP", &
1209 extension=".Log")
1210 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
1211 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
1212 after = min(max(after, 1), 16)
1213 IF (ASSOCIATED(sro)) THEN
1214 CALL cp_dbcsr_write_sparse_matrix(sro(1)%matrix, 4, after, qs_env, para_env, &
1215 output_unit=iw, omit_headers=omit_headers, &
1216 cartesian_basis=.true.)
1217 END IF
1218 CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
1219 "DFT%PRINT%AO_MATRICES/OVERLAP")
1220 IF (ASSOCIATED(sro)) CALL dbcsr_deallocate_matrix_set(sro)
1221 DEALLOCATE (orb_basis_set_list)
1222 END IF
1223 END IF
1224 END IF
1225
1226 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%MO", &
1227 ignore_should_output=should_output, &
1228 extension=".MOLog")
1229
1230 IF (iw > 0) THEN
1231
1232 natom = SIZE(particle_set)
1233 CALL get_qs_kind_set(qs_kind_set, ncgf=ncgf, nsgf=nsgf)
1234
1235 ! Definition of the variable formats
1236
1237 fmtstr1 = "(T2,A,21X, ( X,I5, X))"
1238 fmtstr2 = "(T2,A,21X, (1X,F . ))"
1239 fmtstr3 = "(T2,A,I5,1X,I5,1X,A,1X,A6, (1X,F . ))"
1240
1241 width = before + after + 3
1242 ncol = int(56/width)
1243
1244 right = max((after - 2), 1)
1245 left = width - right - 5
1246
1247 WRITE (unit=fmtstr1(11:12), fmt="(I2)") ncol
1248 WRITE (unit=fmtstr1(14:15), fmt="(I2)") left
1249 WRITE (unit=fmtstr1(21:22), fmt="(I2)") right
1250
1251 WRITE (unit=fmtstr2(11:12), fmt="(I2)") ncol
1252 WRITE (unit=fmtstr2(18:19), fmt="(I2)") width - 1
1253 WRITE (unit=fmtstr2(21:22), fmt="(I2)") after
1254
1255 WRITE (unit=fmtstr3(27:28), fmt="(I2)") ncol
1256 WRITE (unit=fmtstr3(34:35), fmt="(I2)") width - 1
1257 WRITE (unit=fmtstr3(37:38), fmt="(I2)") after
1258
1259 IF (my_final .OR. (my_solver_method == "TD")) THEN
1260 energy_str = "EIGENVALUES"
1261 vector_str = "EIGENVECTORS"
1262 ELSE
1263 energy_str = "ENERGIES"
1264 vector_str = "COEFFICIENTS"
1265 END IF
1266
1267 IF (my_rtp) THEN
1268 energy_str = "ZEROS"
1269 vector_str = trim(reim)//" RTP COEFFICIENTS"
1270 END IF
1271
1272 IF (print_eigvecs) THEN
1273
1274 IF (print_cartesian) THEN
1275
1276 orbital_str = "CARTESIAN"
1277
1278 ALLOCATE (cmatrix(ncgf, ncgf))
1279 cmatrix = 0.0_dp
1280
1281 ! Transform spherical MOs to Cartesian MOs
1282 icgf = 1
1283 isgf = 1
1284 DO iatom = 1, natom
1285 NULLIFY (orb_basis_set, dftb_parameter)
1286 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1287 CALL get_qs_kind(qs_kind_set(ikind), &
1288 basis_set=orb_basis_set, &
1289 dftb_parameter=dftb_parameter)
1290 IF (ASSOCIATED(orb_basis_set)) THEN
1291 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1292 nset=nset, &
1293 nshell=nshell, &
1294 l=l)
1295 DO iset = 1, nset
1296 DO ishell = 1, nshell(iset)
1297 lshell = l(ishell, iset)
1298 CALL dgemm("T", "N", nco(lshell), nmo, nso(lshell), 1.0_dp, &
1299 orbtramat(lshell)%c2s, nso(lshell), &
1300 smatrix(isgf, 1), nsgf, 0.0_dp, &
1301 cmatrix(icgf, 1), ncgf)
1302 icgf = icgf + nco(lshell)
1303 isgf = isgf + nso(lshell)
1304 END DO
1305 END DO
1306 ELSE IF (ASSOCIATED(dftb_parameter)) THEN
1307 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
1308 DO ishell = 1, lmax + 1
1309 lshell = ishell - 1
1310 CALL dgemm("T", "N", nco(lshell), nsgf, nso(lshell), 1.0_dp, &
1311 orbtramat(lshell)%c2s, nso(lshell), &
1312 smatrix(isgf, 1), nsgf, 0.0_dp, &
1313 cmatrix(icgf, 1), ncgf)
1314 icgf = icgf + nco(lshell)
1315 isgf = isgf + nso(lshell)
1316 END DO
1317 ELSE
1318 ! assume atom without basis set
1319 ! CPABORT("Unknown basis set type")
1320 END IF
1321 END DO ! iatom
1322
1323 ELSE
1324
1325 orbital_str = "SPHERICAL"
1326
1327 END IF ! print_cartesian
1328
1329 name = trim(energy_str)//", OCCUPATION NUMBERS, AND "// &
1330 trim(orbital_str)//" "//trim(vector_str)
1331
1332 IF (.NOT. my_final) THEN
1333 WRITE (unit=name, fmt="(A,1X,I0)") trim(name)//step_string, scf_step
1334 END IF
1335
1336 ELSE IF (print_occup .OR. print_eigvals) THEN
1337 name = trim(energy_str)//" AND OCCUPATION NUMBERS"
1338
1339 IF (.NOT. my_final) THEN
1340 WRITE (unit=name, fmt="(A,1X,I0)") trim(name)//step_string, scf_step
1341 END IF
1342 END IF ! print_eigvecs
1343
1344 ! Print headline
1345 IF (PRESENT(spin) .AND. (kpoint > 0)) THEN
1346 WRITE (unit=iw, fmt="(/,T2,A,I0)") &
1347 "MO| "//trim(spin)//" "//trim(name)//" FOR K POINT ", kpoint
1348 ELSE IF (PRESENT(spin)) THEN
1349 WRITE (unit=iw, fmt="(/,T2,A)") &
1350 "MO| "//trim(spin)//" "//trim(name)
1351 ELSE IF (kpoint > 0) THEN
1352 WRITE (unit=iw, fmt="(/,T2,A,I0)") &
1353 "MO| "//trim(name)//" FOR K POINT ", kpoint
1354 ELSE
1355 WRITE (unit=iw, fmt="(/,T2,A)") &
1356 "MO| "//trim(name)
1357 END IF
1358
1359 ! Check if only a subset of the MOs has to be printed
1360 IF (all(mo_index_range > 0)) THEN
1361 IF (mo_index_range(2) > nmo) THEN
1362 CALL cp_warn(__location__, &
1363 "The last orbital index is larger than the number of orbitals.")
1364 END IF
1365 IF (mo_index_range(1) > mo_index_range(2)) THEN
1366 CALL cp_warn(__location__, &
1367 "The first orbital index is larger than the last orbital index.")
1368 END IF
1369 first_mo = min(max(1, mo_index_range(1)), nmo)
1370 last_mo = min(max(first_mo, mo_index_range(2)), nmo)
1371 ELSE IF (mo_index_range(2) < 0) THEN
1372 IF (mo_index_range(1) > nmo) THEN
1373 CALL cp_warn(__location__, &
1374 "The first orbital index is larger than the number of orbitals.")
1375 END IF
1376 first_mo = min(max(1, mo_index_range(1)), nmo)
1377 last_mo = nmo
1378 ELSE
1379 first_mo = 1
1380 last_mo = nmo
1381 END IF
1382
1383 IF (print_eigvecs) THEN
1384
1385 ! Print full MO information
1386
1387 DO icol = first_mo, last_mo, ncol
1388
1389 from = icol
1390 to = min((from + ncol - 1), last_mo)
1391
1392 WRITE (unit=iw, fmt="(T2,A)") "MO|"
1393 WRITE (unit=iw, fmt=fmtstr1) &
1394 "MO|", (jcol, jcol=from, to)
1395 WRITE (unit=iw, fmt=fmtstr2) &
1396 "MO|", (mo_eigenvalues(jcol), jcol=from, to)
1397 WRITE (unit=iw, fmt="(T2,A)") "MO|"
1398 WRITE (unit=iw, fmt=fmtstr2) &
1399 "MO|", (mo_occupation_numbers(jcol), jcol=from, to)
1400 WRITE (unit=iw, fmt="(T2,A)") "MO|"
1401
1402 irow = 1
1403
1404 DO iatom = 1, natom
1405
1406 IF (iatom /= 1) WRITE (unit=iw, fmt="(T2,A)") "MO|"
1407
1408 NULLIFY (orb_basis_set, dftb_parameter)
1409 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, &
1410 element_symbol=element_symbol, kind_number=ikind)
1411 CALL get_qs_kind(qs_kind_set(ikind), &
1412 basis_set=orb_basis_set, &
1413 dftb_parameter=dftb_parameter)
1414
1415 IF (print_cartesian) THEN
1416
1417 IF (ASSOCIATED(orb_basis_set)) THEN
1418 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1419 nset=nset, &
1420 nshell=nshell, &
1421 l=l, &
1422 cgf_symbol=bcgf_symbol)
1423
1424 icgf = 1
1425 DO iset = 1, nset
1426 DO ishell = 1, nshell(iset)
1427 lshell = l(ishell, iset)
1428 DO ico = 1, nco(lshell)
1429 WRITE (unit=iw, fmt=fmtstr3) &
1430 "MO|", irow, iatom, adjustr(element_symbol), bcgf_symbol(icgf), &
1431 (cmatrix(irow, jcol), jcol=from, to)
1432 icgf = icgf + 1
1433 irow = irow + 1
1434 END DO
1435 END DO
1436 END DO
1437 ELSE IF (ASSOCIATED(dftb_parameter)) THEN
1438 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
1439 icgf = 1
1440 DO ishell = 1, lmax + 1
1441 lshell = ishell - 1
1442 DO ico = 1, nco(lshell)
1443 symbol = cgf_symbol(1, indco(1:3, icgf))
1444 symbol(1:2) = " "
1445 WRITE (unit=iw, fmt=fmtstr3) &
1446 "MO|", irow, iatom, adjustr(element_symbol), symbol, &
1447 (cmatrix(irow, jcol), jcol=from, to)
1448 icgf = icgf + 1
1449 irow = irow + 1
1450 END DO
1451 END DO
1452 ELSE
1453 ! assume atom without basis set
1454 ! CPABORT("Unknown basis set type")
1455 END IF
1456
1457 ELSE
1458
1459 IF (ASSOCIATED(orb_basis_set)) THEN
1460 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1461 nset=nset, &
1462 nshell=nshell, &
1463 l=l, &
1464 sgf_symbol=bsgf_symbol)
1465 isgf = 1
1466 DO iset = 1, nset
1467 DO ishell = 1, nshell(iset)
1468 lshell = l(ishell, iset)
1469 DO iso = 1, nso(lshell)
1470 WRITE (unit=iw, fmt=fmtstr3) &
1471 "MO|", irow, iatom, adjustr(element_symbol), bsgf_symbol(isgf), &
1472 (smatrix(irow, jcol), jcol=from, to)
1473 isgf = isgf + 1
1474 irow = irow + 1
1475 END DO
1476 END DO
1477 END DO
1478 ELSE IF (ASSOCIATED(dftb_parameter)) THEN
1479 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
1480 isgf = 1
1481 DO ishell = 1, lmax + 1
1482 lshell = ishell - 1
1483 DO iso = 1, nso(lshell)
1484 symbol = sgf_symbol(1, lshell, -lshell + iso - 1)
1485 symbol(1:2) = " "
1486 WRITE (unit=iw, fmt=fmtstr3) &
1487 "MO|", irow, iatom, adjustr(element_symbol), symbol, &
1488 (smatrix(irow, jcol), jcol=from, to)
1489 isgf = isgf + 1
1490 irow = irow + 1
1491 END DO
1492 END DO
1493 ELSE
1494 ! assume atom without basis set
1495 ! CPABORT("Unknown basis set type")
1496 END IF
1497
1498 END IF ! print_cartesian
1499
1500 END DO ! iatom
1501
1502 END DO ! icol
1503
1504 WRITE (unit=iw, fmt="(T2,A)") "MO|"
1505
1506 ! Release work storage
1507
1508 IF (print_cartesian) THEN
1509 DEALLOCATE (cmatrix)
1510 END IF
1511 DEALLOCATE (smatrix)
1512
1513 ELSE IF (print_occup .OR. print_eigvals) THEN
1514
1515 WRITE (unit=iw, fmt="(T2,A)") "MO|"
1516 fmtstr4 = "(T2,A,I7,3(1X,F22. ))"
1517 WRITE (unit=fmtstr4(19:20), fmt="(I2)") after
1518 IF (my_final .OR. (my_solver_method == "TD")) THEN
1519 WRITE (unit=iw, fmt="(A)") &
1520 " MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation"
1521 ELSE
1522 WRITE (unit=iw, fmt="(A)") &
1523 " MO| Index Energy [a.u.] Energy [eV] Occupation"
1524 END IF
1525 DO imo = first_mo, last_mo
1526 WRITE (unit=iw, fmt=fmtstr4) &
1527 "MO|", imo, mo_eigenvalues(imo), &
1528 mo_eigenvalues(imo)*evolt, &
1529 mo_occupation_numbers(imo)
1530 END DO
1531 fmtstr5 = "(A,T59,F22. )"
1532 WRITE (unit=fmtstr5(12:13), fmt="(I2)") after
1533 WRITE (unit=iw, fmt=fmtstr5) &
1534 " MO| Sum:", accurate_sum(mo_occupation_numbers(:))
1535
1536 END IF ! print_eigvecs
1537
1538 IF (.NOT. my_rtp) THEN
1539 fmtstr6 = "(A,T18,F17. ,A,T41,F17. ,A)"
1540 WRITE (unit=fmtstr6(12:13), fmt="(I2)") after
1541 WRITE (unit=fmtstr6(25:26), fmt="(I2)") after
1542 WRITE (unit=iw, fmt=fmtstr6) &
1543 " MO| E(Fermi):", mo_set%mu, " a.u.", mo_set%mu*evolt, " eV"
1544 END IF
1545 IF ((homo > 0) .AND. .NOT. my_rtp) THEN
1546 IF ((mo_occupation_numbers(homo) == maxocc) .AND. (last_mo > homo)) THEN
1547 gap = mo_eigenvalues(homo + 1) - &
1548 mo_eigenvalues(homo)
1549 WRITE (unit=iw, fmt=fmtstr6) &
1550 " MO| Band gap:", gap, " a.u.", gap*evolt, " eV"
1551 END IF
1552 END IF
1553 WRITE (unit=iw, fmt="(A)") ""
1554
1555 END IF ! iw
1556
1557 IF (ALLOCATED(mo_eigenvalues)) DEALLOCATE (mo_eigenvalues)
1558 IF (ALLOCATED(mo_occupation_numbers)) DEALLOCATE (mo_occupation_numbers)
1559
1560 CALL cp_print_key_finished_output(iw, logger, dft_section, "PRINT%MO", &
1561 ignore_should_output=should_output)
1562
1563 END SUBROUTINE write_mo_set_to_output_unit
1564
1565END 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:83
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:50
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:290
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1142
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:212
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:1038
cp_fm_types::cp_fm_write_unformatted
subroutine, public cp_fm_write_unformatted(fm, unit)
...
Definition cp_fm_types.F:2132
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:750
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:534
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:925
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:576
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:1073
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:735
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:1052
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:124
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, matrix_vhxc, 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:534
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, hund_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, proj_shell_charge, lr_atom, do_mtlr, u_j_loop, ao_coef, 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:486
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, do_mtlr_present, 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:979
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:458
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:524
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:617
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:1023
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:182
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:295
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:695
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:244
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:1096
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:1529
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:114
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:750
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:222
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:185
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