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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 2000-2024 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: atomic_kind_type,&
24 get_atomic_kind,&
25 get_atomic_kind_set
26 USE basis_set_types, ONLY: get_gto_basis_set,&
27 gto_basis_set_type
28 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
29 copy_fm_to_dbcsr
30 USE cp_files, ONLY: close_file,&
31 open_file
32 USE cp_fm_types, ONLY: cp_fm_get_info,&
33 cp_fm_get_submatrix,&
34 cp_fm_set_all,&
35 cp_fm_set_submatrix,&
36 cp_fm_to_fm,&
37 cp_fm_type,&
38 cp_fm_write_unformatted
39 USE cp_log_handling, ONLY: cp_get_default_logger,&
40 cp_logger_get_default_unit_nr,&
41 cp_logger_type,&
42 cp_to_string
43 USE cp_output_handling, ONLY: cp_p_file,&
44 cp_print_key_finished_output,&
45 cp_print_key_generate_filename,&
46 cp_print_key_should_output,&
47 cp_print_key_unit_nr
48 USE dbcsr_api, ONLY: dbcsr_binary_write,&
49 dbcsr_checksum,&
50 dbcsr_create,&
51 dbcsr_p_type,&
52 dbcsr_release,&
53 dbcsr_type
54 USE input_section_types, ONLY: section_vals_get_subs_vals,&
55 section_vals_type,&
56 section_vals_val_get
57 USE kahan_sum, ONLY: accurate_sum
58 USE kinds, ONLY: default_path_length,&
59 default_string_length,&
60 dp
61 USE message_passing, ONLY: mp_para_env_type
62 USE orbital_pointers, ONLY: indco,&
63 nco,&
64 nso
65 USE orbital_symbols, ONLY: cgf_symbol,&
66 sgf_symbol
67 USE orbital_transformation_matrices, ONLY: orbtramat
68 USE particle_types, ONLY: particle_type
69 USE physcon, ONLY: evolt
70 USE qs_density_matrices, ONLY: calculate_density_matrix
71 USE qs_dftb_types, ONLY: qs_dftb_atom_type
72 USE qs_dftb_utils, ONLY: get_dftb_atom_param
73 USE qs_kind_types, ONLY: get_qs_kind,&
74 get_qs_kind_set,&
75 qs_kind_type
76 USE qs_mo_occupation, ONLY: set_mo_occupation
77 USE qs_mo_types, ONLY: get_mo_set,&
78 mo_set_type
79#include "./base/base_uses.f90"
80
81 IMPLICIT NONE
82
83 PRIVATE
84
85 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_mo_io'
86
87 PUBLIC :: wfn_restart_file_name, &
88 write_rt_mos_to_restart, &
89 read_rt_mos_from_restart, &
90 write_dm_binary_restart, &
91 write_mo_set_to_output_unit, &
92 write_mo_set_to_restart, &
93 read_mo_set_from_restart, &
94 read_mos_restart_low, &
95 write_mo_set_low
96
97CONTAINS
98
99! **************************************************************************************************
100!> \brief ...
101!> \param mo_array ...
102!> \param particle_set ...
103!> \param dft_section ...
104!> \param qs_kind_set ...
105! **************************************************************************************************
106 SUBROUTINE write_mo_set_to_restart(mo_array, particle_set, dft_section, qs_kind_set)
107
108 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mo_array
109 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
110 TYPE(section_vals_type), POINTER :: dft_section
111 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
112
113 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_mo_set_to_restart'
114 CHARACTER(LEN=30), DIMENSION(2), PARAMETER :: &
115 keys = (/"SCF%PRINT%RESTART_HISTORY", "SCF%PRINT%RESTART "/)
116
117 INTEGER :: handle, ikey, ires, ispin
118 TYPE(cp_logger_type), POINTER :: logger
119
120 CALL timeset(routinen, handle)
121 logger => cp_get_default_logger()
122
123 IF (btest(cp_print_key_should_output(logger%iter_info, &
124 dft_section, keys(1)), cp_p_file) .OR. &
125 btest(cp_print_key_should_output(logger%iter_info, &
126 dft_section, keys(2)), cp_p_file)) THEN
127
128 IF (mo_array(1)%use_mo_coeff_b) THEN
129 ! we are using the dbcsr mo_coeff
130 ! we copy it to the fm for anycase
131 DO ispin = 1, SIZE(mo_array)
132 IF (.NOT. ASSOCIATED(mo_array(ispin)%mo_coeff_b)) THEN
133 cpassert(.false.)
134 END IF
135 CALL copy_dbcsr_to_fm(mo_array(ispin)%mo_coeff_b, &
136 mo_array(ispin)%mo_coeff) !fm->dbcsr
137 END DO
138 END IF
139
140 DO ikey = 1, SIZE(keys)
141
142 IF (btest(cp_print_key_should_output(logger%iter_info, &
143 dft_section, keys(ikey)), cp_p_file)) THEN
144
145 ires = cp_print_key_unit_nr(logger, dft_section, keys(ikey), &
146 extension=".wfn", file_status="REPLACE", file_action="WRITE", &
147 do_backup=.true., file_form="UNFORMATTED")
148
149 CALL write_mo_set_low(mo_array, particle_set=particle_set, &
150 qs_kind_set=qs_kind_set, ires=ires)
151
152 CALL cp_print_key_finished_output(ires, logger, dft_section, trim(keys(ikey)))
153 END IF
154 END DO
155 END IF
156
157 CALL timestop(handle)
158
159 END SUBROUTINE write_mo_set_to_restart
160
161! **************************************************************************************************
162!> \brief calculates density matrix from mo set and writes the density matrix
163!> into a binary restart file
164!> \param mo_array mos
165!> \param dft_section dft input section
166!> \param tmpl_matrix template dbcsr matrix
167!> \author Mohammad Hossein Bani-Hashemian
168! **************************************************************************************************
169 SUBROUTINE write_dm_binary_restart(mo_array, dft_section, tmpl_matrix)
170
171 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mo_array
172 TYPE(section_vals_type), POINTER :: dft_section
173 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: tmpl_matrix
174
175 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_dm_binary_restart'
176
177 CHARACTER(LEN=default_path_length) :: file_name, project_name
178 INTEGER :: handle, ispin, unit_nr
179 LOGICAL :: do_dm_restart
180 REAL(kind=dp) :: cs_pos
181 TYPE(cp_logger_type), POINTER :: logger
182 TYPE(dbcsr_type), POINTER :: matrix_p_tmp
183
184 CALL timeset(routinen, handle)
185 logger => cp_get_default_logger()
186 IF (logger%para_env%is_source()) THEN
187 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
188 ELSE
189 unit_nr = -1
190 END IF
191
192 project_name = logger%iter_info%project_name
193 CALL section_vals_val_get(dft_section, "SCF%PRINT%DM_RESTART_WRITE", l_val=do_dm_restart)
194 NULLIFY (matrix_p_tmp)
195
196 IF (do_dm_restart) THEN
197 ALLOCATE (matrix_p_tmp)
198 DO ispin = 1, SIZE(mo_array)
199 CALL dbcsr_create(matrix_p_tmp, template=tmpl_matrix(ispin)%matrix, name="DM RESTART")
200
201 IF (.NOT. ASSOCIATED(mo_array(ispin)%mo_coeff_b)) cpabort("mo_coeff_b NOT ASSOCIATED")
202
203 CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, mo_array(ispin)%mo_coeff_b)
204 CALL calculate_density_matrix(mo_array(ispin), matrix_p_tmp, &
205 use_dbcsr=.true., retain_sparsity=.false.)
206
207 WRITE (file_name, '(A,I0,A)') trim(project_name)//"_SCF_DM_SPIN_", ispin, "_RESTART.dm"
208 cs_pos = dbcsr_checksum(matrix_p_tmp, pos=.true.)
209 IF (unit_nr > 0) THEN
210 WRITE (unit_nr, '(T2,A,E20.8)') "Writing restart DM "//trim(file_name)//" with checksum: ", cs_pos
211 END IF
212 CALL dbcsr_binary_write(matrix_p_tmp, file_name)
213
214 CALL dbcsr_release(matrix_p_tmp)
215 END DO
216 DEALLOCATE (matrix_p_tmp)
217 END IF
218
219 CALL timestop(handle)
220
221 END SUBROUTINE write_dm_binary_restart
222
223! **************************************************************************************************
224!> \brief ...
225!> \param mo_array ...
226!> \param rt_mos ...
227!> \param particle_set ...
228!> \param dft_section ...
229!> \param qs_kind_set ...
230! **************************************************************************************************
231 SUBROUTINE write_rt_mos_to_restart(mo_array, rt_mos, particle_set, dft_section, &
232 qs_kind_set)
233
234 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mo_array
235 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: rt_mos
236 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
237 TYPE(section_vals_type), POINTER :: dft_section
238 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
239
240 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_rt_mos_to_restart'
241 CHARACTER(LEN=43), DIMENSION(2), PARAMETER :: keys = (/ &
242 "REAL_TIME_PROPAGATION%PRINT%RESTART_HISTORY", &
243 "REAL_TIME_PROPAGATION%PRINT%RESTART "/)
244
245 INTEGER :: handle, ikey, ires
246 TYPE(cp_logger_type), POINTER :: logger
247
248 CALL timeset(routinen, handle)
249 logger => cp_get_default_logger()
250
251 IF (btest(cp_print_key_should_output(logger%iter_info, &
252 dft_section, keys(1)), cp_p_file) .OR. &
253 btest(cp_print_key_should_output(logger%iter_info, &
254 dft_section, keys(2)), cp_p_file)) THEN
255
256 DO ikey = 1, SIZE(keys)
257
258 IF (btest(cp_print_key_should_output(logger%iter_info, &
259 dft_section, keys(ikey)), cp_p_file)) THEN
260
261 ires = cp_print_key_unit_nr(logger, dft_section, keys(ikey), &
262 extension=".rtpwfn", file_status="REPLACE", file_action="WRITE", &
263 do_backup=.true., file_form="UNFORMATTED")
264
265 CALL write_mo_set_low(mo_array, rt_mos=rt_mos, qs_kind_set=qs_kind_set, &
266 particle_set=particle_set, ires=ires)
267 CALL cp_print_key_finished_output(ires, logger, dft_section, trim(keys(ikey)))
268 END IF
269 END DO
270 END IF
271
272 CALL timestop(handle)
273
274 END SUBROUTINE write_rt_mos_to_restart
275
276! **************************************************************************************************
277!> \brief ...
278!> \param mo_array ...
279!> \param qs_kind_set ...
280!> \param particle_set ...
281!> \param ires ...
282!> \param rt_mos ...
283! **************************************************************************************************
284 SUBROUTINE write_mo_set_low(mo_array, qs_kind_set, particle_set, ires, rt_mos)
285
286 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mo_array
287 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
288 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
289 INTEGER :: ires
290 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN), &
291 OPTIONAL :: rt_mos
292
293 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_mo_set_low'
294
295 INTEGER :: handle, iatom, ikind, imat, iset, &
296 ishell, ispin, lmax, lshell, &
297 max_block, nao, natom, nmo, nset, &
298 nset_max, nshell_max, nspin
299 INTEGER, DIMENSION(:), POINTER :: nset_info, nshell
300 INTEGER, DIMENSION(:, :), POINTER :: l, nshell_info
301 INTEGER, DIMENSION(:, :, :), POINTER :: nso_info
302 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
303 TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
304
305 CALL timeset(routinen, handle)
306 nspin = SIZE(mo_array)
307 nao = mo_array(1)%nao
308
309 IF (ires > 0) THEN
310 ! *** create some info about the basis set first ***
311 natom = SIZE(particle_set, 1)
312 nset_max = 0
313 nshell_max = 0
314
315 DO iatom = 1, natom
316 NULLIFY (orb_basis_set, dftb_parameter)
317 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
318 CALL get_qs_kind(qs_kind_set(ikind), &
319 basis_set=orb_basis_set, dftb_parameter=dftb_parameter)
320 IF (ASSOCIATED(orb_basis_set)) THEN
321 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
322 nset=nset, &
323 nshell=nshell, &
324 l=l)
325 nset_max = max(nset_max, nset)
326 DO iset = 1, nset
327 nshell_max = max(nshell_max, nshell(iset))
328 END DO
329 ELSEIF (ASSOCIATED(dftb_parameter)) THEN
330 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
331 nset_max = max(nset_max, 1)
332 nshell_max = max(nshell_max, lmax + 1)
333 ELSE
334 ! We assume here an atom without a basis set
335 ! CPABORT("Unknown basis type. ")
336 END IF
337 END DO
338
339 ALLOCATE (nso_info(nshell_max, nset_max, natom))
340 nso_info(:, :, :) = 0
341
342 ALLOCATE (nshell_info(nset_max, natom))
343 nshell_info(:, :) = 0
344
345 ALLOCATE (nset_info(natom))
346 nset_info(:) = 0
347
348 DO iatom = 1, natom
349 NULLIFY (orb_basis_set, dftb_parameter)
350 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
351 CALL get_qs_kind(qs_kind_set(ikind), &
352 basis_set=orb_basis_set, dftb_parameter=dftb_parameter)
353 IF (ASSOCIATED(orb_basis_set)) THEN
354 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
355 nset=nset, &
356 nshell=nshell, &
357 l=l)
358 nset_info(iatom) = nset
359 DO iset = 1, nset
360 nshell_info(iset, iatom) = nshell(iset)
361 DO ishell = 1, nshell(iset)
362 lshell = l(ishell, iset)
363 nso_info(ishell, iset, iatom) = nso(lshell)
364 END DO
365 END DO
366 ELSEIF (ASSOCIATED(dftb_parameter)) THEN
367 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
368 nset_info(iatom) = 1
369 nshell_info(1, iatom) = lmax + 1
370 DO ishell = 1, lmax + 1
371 lshell = ishell - 1
372 nso_info(ishell, 1, iatom) = nso(lshell)
373 END DO
374 ELSE
375 ! We assume here an atom without a basis set
376 ! CPABORT("Unknown basis type. ")
377 END IF
378 END DO
379
380 WRITE (ires) natom, nspin, nao, nset_max, nshell_max
381 WRITE (ires) nset_info
382 WRITE (ires) nshell_info
383 WRITE (ires) nso_info
384
385 DEALLOCATE (nset_info)
386
387 DEALLOCATE (nshell_info)
388
389 DEALLOCATE (nso_info)
390 END IF
391
392 ! use the scalapack block size as a default for buffering columns
393 CALL cp_fm_get_info(mo_array(1)%mo_coeff, ncol_block=max_block)
394 DO ispin = 1, nspin
395 nmo = mo_array(ispin)%nmo
396 IF ((ires > 0) .AND. (nmo > 0)) THEN
397 WRITE (ires) nmo, &
398 mo_array(ispin)%homo, &
399 mo_array(ispin)%lfomo, &
400 mo_array(ispin)%nelectron
401 WRITE (ires) mo_array(ispin)%eigenvalues(1:nmo), &
402 mo_array(ispin)%occupation_numbers(1:nmo)
403 END IF
404 IF (PRESENT(rt_mos)) THEN
405 DO imat = 2*ispin - 1, 2*ispin
406 CALL cp_fm_write_unformatted(rt_mos(imat), ires)
407 END DO
408 ELSE
409 CALL cp_fm_write_unformatted(mo_array(ispin)%mo_coeff, ires)
410 END IF
411 END DO
412
413 CALL timestop(handle)
414
415 END SUBROUTINE write_mo_set_low
416
417! **************************************************************************************************
418!> \brief ...
419!> \param filename ...
420!> \param exist ...
421!> \param section ...
422!> \param logger ...
423!> \param kp ...
424!> \param xas ...
425!> \param rtp ...
426! **************************************************************************************************
427 SUBROUTINE wfn_restart_file_name(filename, exist, section, logger, kp, xas, rtp)
428 CHARACTER(LEN=default_path_length), INTENT(OUT) :: filename
429 LOGICAL, INTENT(OUT) :: exist
430 TYPE(section_vals_type), POINTER :: section
431 TYPE(cp_logger_type), POINTER :: logger
432 LOGICAL, INTENT(IN), OPTIONAL :: kp, xas, rtp
433
434 INTEGER :: n_rep_val
435 LOGICAL :: my_kp, my_rtp, my_xas
436 TYPE(section_vals_type), POINTER :: print_key
437
438 my_kp = .false.
439 my_xas = .false.
440 my_rtp = .false.
441 IF (PRESENT(kp)) my_kp = kp
442 IF (PRESENT(xas)) my_xas = xas
443 IF (PRESENT(rtp)) my_rtp = rtp
444
445 exist = .false.
446 CALL section_vals_val_get(section, "WFN_RESTART_FILE_NAME", n_rep_val=n_rep_val)
447 IF (n_rep_val > 0) THEN
448 CALL section_vals_val_get(section, "WFN_RESTART_FILE_NAME", c_val=filename)
449 ELSE
450 IF (my_xas) THEN
451 ! try to read from the filename that is generated automatically from the printkey
452 print_key => section_vals_get_subs_vals(section, "PRINT%RESTART")
453 filename = cp_print_key_generate_filename(logger, print_key, &
454 extension="", my_local=.false.)
455 ELSE IF (my_rtp) THEN
456 ! try to read from the filename that is generated automatically from the printkey
457 print_key => section_vals_get_subs_vals(section, "REAL_TIME_PROPAGATION%PRINT%RESTART")
458 filename = cp_print_key_generate_filename(logger, print_key, &
459 extension=".rtpwfn", my_local=.false.)
460 ELSE IF (my_kp) THEN
461 ! try to read from the filename that is generated automatically from the printkey
462 print_key => section_vals_get_subs_vals(section, "SCF%PRINT%RESTART")
463 filename = cp_print_key_generate_filename(logger, print_key, &
464 extension=".kp", my_local=.false.)
465 ELSE
466 ! try to read from the filename that is generated automatically from the printkey
467 print_key => section_vals_get_subs_vals(section, "SCF%PRINT%RESTART")
468 filename = cp_print_key_generate_filename(logger, print_key, &
469 extension=".wfn", my_local=.false.)
470 END IF
471 END IF
472 IF (.NOT. my_xas) THEN
473 INQUIRE (file=filename, exist=exist)
474 END IF
475
476 END SUBROUTINE wfn_restart_file_name
477
478! **************************************************************************************************
479!> \brief ...
480!> \param mo_array ...
481!> \param atomic_kind_set ...
482!> \param qs_kind_set ...
483!> \param particle_set ...
484!> \param para_env ...
485!> \param id_nr ...
486!> \param multiplicity ...
487!> \param dft_section ...
488!> \param natom_mismatch ...
489!> \param cdft ...
490!> \param out_unit ...
491! **************************************************************************************************
492 SUBROUTINE read_mo_set_from_restart(mo_array, atomic_kind_set, qs_kind_set, particle_set, &
493 para_env, id_nr, multiplicity, dft_section, natom_mismatch, &
494 cdft, out_unit)
495
496 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mo_array
497 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
498 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
499 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
500 TYPE(mp_para_env_type), POINTER :: para_env
501 INTEGER, INTENT(IN) :: id_nr, multiplicity
502 TYPE(section_vals_type), POINTER :: dft_section
503 LOGICAL, INTENT(OUT), OPTIONAL :: natom_mismatch
504 LOGICAL, INTENT(IN), OPTIONAL :: cdft
505 INTEGER, INTENT(IN), OPTIONAL :: out_unit
506
507 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_mo_set_from_restart'
508
509 CHARACTER(LEN=default_path_length) :: file_name
510 INTEGER :: handle, ispin, my_out_unit, natom, &
511 nspin, restart_unit
512 LOGICAL :: exist, my_cdft
513 TYPE(cp_logger_type), POINTER :: logger
514
515 CALL timeset(routinen, handle)
516 logger => cp_get_default_logger()
517 my_cdft = .false.
518 IF (PRESENT(cdft)) my_cdft = cdft
519 my_out_unit = -1
520 IF (PRESENT(out_unit)) my_out_unit = out_unit
521
522 nspin = SIZE(mo_array)
523 restart_unit = -1
524
525 IF (para_env%is_source()) THEN
526
527 natom = SIZE(particle_set, 1)
528 CALL wfn_restart_file_name(file_name, exist, dft_section, logger)
529 IF (id_nr /= 0) THEN
530 ! Is it one of the backup files?
531 file_name = trim(file_name)//".bak-"//adjustl(cp_to_string(id_nr))
532 END IF
533
534 CALL open_file(file_name=file_name, &
535 file_action="READ", &
536 file_form="UNFORMATTED", &
537 file_status="OLD", &
538 unit_number=restart_unit)
539
540 END IF
541
542 CALL read_mos_restart_low(mo_array, para_env=para_env, qs_kind_set=qs_kind_set, &
543 particle_set=particle_set, natom=natom, &
544 rst_unit=restart_unit, multiplicity=multiplicity, natom_mismatch=natom_mismatch)
545
546 IF (PRESENT(natom_mismatch)) THEN
547 ! read_mos_restart_low only the io_node returns natom_mismatch, must broadcast it
548 CALL para_env%bcast(natom_mismatch)
549 IF (natom_mismatch) THEN
550 IF (para_env%is_source()) CALL close_file(unit_number=restart_unit)
551 CALL timestop(handle)
552 RETURN
553 END IF
554 END IF
555
556 ! Close restart file
557 IF (para_env%is_source()) THEN
558 IF (my_out_unit > 0) THEN
559 WRITE (unit=my_out_unit, fmt="(T2,A)") &
560 "WFN_RESTART| Restart file "//trim(file_name)//" read"
561 END IF
562 CALL close_file(unit_number=restart_unit)
563 END IF
564
565 ! CDFT has no real dft_section and does not need to print
566 IF (.NOT. my_cdft) THEN
567 DO ispin = 1, nspin
568 CALL write_mo_set_to_output_unit(mo_array(ispin), atomic_kind_set, qs_kind_set, &
569 particle_set, dft_section, 4, 0, final_mos=.false.)
570 END DO
571 END IF
572
573 CALL timestop(handle)
574
575 END SUBROUTINE read_mo_set_from_restart
576
577! **************************************************************************************************
578!> \brief ...
579!> \param mo_array ...
580!> \param rt_mos ...
581!> \param atomic_kind_set ...
582!> \param qs_kind_set ...
583!> \param particle_set ...
584!> \param para_env ...
585!> \param id_nr ...
586!> \param multiplicity ...
587!> \param dft_section ...
588! **************************************************************************************************
589 SUBROUTINE read_rt_mos_from_restart(mo_array, rt_mos, atomic_kind_set, qs_kind_set, &
590 particle_set, para_env, id_nr, multiplicity, dft_section)
591
592 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mo_array
593 TYPE(cp_fm_type), DIMENSION(:), POINTER :: rt_mos
594 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
595 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
596 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
597 TYPE(mp_para_env_type), POINTER :: para_env
598 INTEGER, INTENT(IN) :: id_nr, multiplicity
599 TYPE(section_vals_type), POINTER :: dft_section
600
601 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_rt_mos_from_restart'
602
603 CHARACTER(LEN=default_path_length) :: file_name
604 INTEGER :: handle, ispin, natom, nspin, &
605 restart_unit, unit_nr
606 LOGICAL :: exist
607 TYPE(cp_logger_type), POINTER :: logger
608
609 CALL timeset(routinen, handle)
610 logger => cp_get_default_logger()
611
612 nspin = SIZE(mo_array)
613 restart_unit = -1
614
615 IF (para_env%is_source()) THEN
616
617 natom = SIZE(particle_set, 1)
618 CALL wfn_restart_file_name(file_name, exist, dft_section, logger, rtp=.true.)
619 IF (id_nr /= 0) THEN
620 ! Is it one of the backup files?
621 file_name = trim(file_name)//".bak-"//adjustl(cp_to_string(id_nr))
622 END IF
623
624 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
625 IF (unit_nr > 0) THEN
626 WRITE (unit_nr, '(T2,A)') "Read RTP restart from the file: "//trim(file_name)
627 END IF
628
629 CALL open_file(file_name=file_name, &
630 file_action="READ", &
631 file_form="UNFORMATTED", &
632 file_status="OLD", &
633 unit_number=restart_unit)
634
635 END IF
636
637 CALL read_mos_restart_low(mo_array, rt_mos=rt_mos, para_env=para_env, &
638 particle_set=particle_set, qs_kind_set=qs_kind_set, natom=natom, &
639 rst_unit=restart_unit, multiplicity=multiplicity)
640
641 ! Close restart file
642 IF (para_env%is_source()) CALL close_file(unit_number=restart_unit)
643
644 DO ispin = 1, nspin
645 CALL write_mo_set_to_output_unit(mo_array(ispin), atomic_kind_set, qs_kind_set, &
646 particle_set, dft_section, 4, 0, final_mos=.false.)
647 END DO
648
649 CALL timestop(handle)
650
651 END SUBROUTINE read_rt_mos_from_restart
652
653! **************************************************************************************************
654!> \brief Reading the mos from apreviously defined restart file
655!> \param mos ...
656!> \param para_env ...
657!> \param qs_kind_set ...
658!> \param particle_set ...
659!> \param natom ...
660!> \param rst_unit ...
661!> \param multiplicity ...
662!> \param rt_mos ...
663!> \param natom_mismatch ...
664!> \par History
665!> 12.2007 created [MI]
666!> \author MI
667! **************************************************************************************************
668 SUBROUTINE read_mos_restart_low(mos, para_env, qs_kind_set, particle_set, natom, rst_unit, &
669 multiplicity, rt_mos, natom_mismatch)
670
671 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
672 TYPE(mp_para_env_type), POINTER :: para_env
673 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
674 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
675 INTEGER, INTENT(IN) :: natom, rst_unit
676 INTEGER, INTENT(in), OPTIONAL :: multiplicity
677 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: rt_mos
678 LOGICAL, INTENT(OUT), OPTIONAL :: natom_mismatch
679
680 INTEGER :: homo, homo_read, i, iatom, ikind, imat, irow, iset, iset_read, ishell, &
681 ishell_read, iso, ispin, lfomo_read, lmax, lshell, my_mult, nao, nao_read, natom_read, &
682 nelectron, nelectron_read, nmo, nmo_read, nnshell, nset, nset_max, nshell_max, nspin, &
683 nspin_read, offset_read
684 INTEGER, DIMENSION(:), POINTER :: nset_info, nshell
685 INTEGER, DIMENSION(:, :), POINTER :: l, nshell_info
686 INTEGER, DIMENSION(:, :, :), POINTER :: nso_info, offset_info
687 LOGICAL :: minbas, natom_match, use_this
688 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eig_read, occ_read
689 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer, vecbuffer_read
690 TYPE(cp_logger_type), POINTER :: logger
691 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
692 TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
693
694 logger => cp_get_default_logger()
695
696 nspin = SIZE(mos)
697 nao = mos(1)%nao
698 my_mult = 0
699 IF (PRESENT(multiplicity)) my_mult = multiplicity
700
701 IF (para_env%is_source()) THEN
702 READ (rst_unit) natom_read, nspin_read, nao_read, nset_max, nshell_max
703 IF (PRESENT(rt_mos)) THEN
704 IF (nspin_read /= nspin) THEN
705 cpabort("To change nspin is not possible. ")
706 END IF
707 ELSE
708 ! we should allow for restarting with different spin settings
709 IF (nspin_read /= nspin) THEN
710 WRITE (cp_logger_get_default_unit_nr(logger), *) &
711 "READ RESTART : WARNING : nspin is not equal "
712 END IF
713 ! this case needs fixing of homo/lfomo/nelec/occupations ...
714 IF (nspin_read > nspin) THEN
715 cpabort("Reducing nspin is not possible. ")
716 END IF
717 END IF
718
719 natom_match = (natom_read == natom)
720
721 IF (natom_match) THEN ! actually do the read read
722
723 ! Let's make it possible to change the basis set
724 ALLOCATE (nso_info(nshell_max, nset_max, natom_read))
725 ALLOCATE (nshell_info(nset_max, natom_read))
726 ALLOCATE (nset_info(natom_read))
727 ALLOCATE (offset_info(nshell_max, nset_max, natom_read))
728
729 IF (nao_read /= nao) THEN
730 WRITE (cp_logger_get_default_unit_nr(logger), *) &
731 " READ RESTART : WARNING : DIFFERENT # AOs ", nao, nao_read
732 IF (PRESENT(rt_mos)) &
733 cpabort("To change basis is not possible. ")
734 END IF
735
736 READ (rst_unit) nset_info
737 READ (rst_unit) nshell_info
738 READ (rst_unit) nso_info
739
740 i = 1
741 DO iatom = 1, natom
742 DO iset = 1, nset_info(iatom)
743 DO ishell = 1, nshell_info(iset, iatom)
744 offset_info(ishell, iset, iatom) = i
745 i = i + nso_info(ishell, iset, iatom)
746 END DO
747 END DO
748 END DO
749
750 ALLOCATE (vecbuffer_read(1, nao_read))
751
752 END IF ! natom_match
753 END IF ! ionode
754
755 ! make natom_match and natom_mismatch uniform across all nodes
756 CALL para_env%bcast(natom_match)
757 IF (PRESENT(natom_mismatch)) natom_mismatch = .NOT. natom_match
758 ! handle natom_match false
759 IF (.NOT. natom_match) THEN
760 IF (PRESENT(natom_mismatch)) THEN
761 WRITE (cp_logger_get_default_unit_nr(logger), *) &
762 " READ RESTART : WARNING : DIFFERENT natom, returning ", natom, natom_read
763 RETURN
764 ELSE
765 cpabort("Incorrect number of atoms in restart file. ")
766 END IF
767 END IF
768
769 CALL para_env%bcast(nspin_read)
770
771 ALLOCATE (vecbuffer(1, nao))
772
773 DO ispin = 1, nspin
774
775 nmo = mos(ispin)%nmo
776 homo = mos(ispin)%homo
777 mos(ispin)%eigenvalues(:) = 0.0_dp
778 mos(ispin)%occupation_numbers(:) = 0.0_dp
779 CALL cp_fm_set_all(mos(ispin)%mo_coeff, 0.0_dp)
780
781 IF (para_env%is_source() .AND. (nmo > 0)) THEN
782 READ (rst_unit) nmo_read, homo_read, lfomo_read, nelectron_read
783 ALLOCATE (eig_read(nmo_read), occ_read(nmo_read))
784 eig_read = 0.0_dp
785 occ_read = 0.0_dp
786
787 nmo = min(nmo, nmo_read)
788 IF (nmo_read < nmo) &
789 CALL cp_warn(__location__, &
790 "The number of MOs on the restart unit is smaller than the number of "// &
791 "the allocated MOs. The MO set will be padded with zeros!")
792 IF (nmo_read > nmo) &
793 CALL cp_warn(__location__, &
794 "The number of MOs on the restart unit is greater than the number of "// &
795 "the allocated MOs. The read MO set will be truncated!")
796
797 READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read)
798 mos(ispin)%eigenvalues(1:nmo) = eig_read(1:nmo)
799 mos(ispin)%occupation_numbers(1:nmo) = occ_read(1:nmo)
800 DEALLOCATE (eig_read, occ_read)
801
802 mos(ispin)%homo = homo_read
803 mos(ispin)%lfomo = lfomo_read
804 IF (homo_read > nmo) THEN
805 IF (nelectron_read == mos(ispin)%nelectron) THEN
806 CALL cp_warn(__location__, &
807 "The number of occupied MOs on the restart unit is larger than "// &
808 "the allocated MOs. The read MO set will be truncated and the occupation numbers recalculated!")
809 CALL set_mo_occupation(mo_set=mos(ispin))
810 ELSE
811 ! can not make this a warning i.e. homo must be smaller than nmo
812 ! otherwise e.g. set_mo_occupation will go out of bounds
813 cpabort("Number of occupied MOs on restart unit larger than allocated MOs. ")
814 END IF
815 END IF
816 END IF
817
818 CALL para_env%bcast(nmo)
819 CALL para_env%bcast(mos(ispin)%homo)
820 CALL para_env%bcast(mos(ispin)%lfomo)
821 CALL para_env%bcast(mos(ispin)%nelectron)
822 CALL para_env%bcast(mos(ispin)%eigenvalues)
823 CALL para_env%bcast(mos(ispin)%occupation_numbers)
824
825 IF (PRESENT(rt_mos)) THEN
826 DO imat = 2*ispin - 1, 2*ispin
827 DO i = 1, nmo
828 IF (para_env%is_source()) THEN
829 READ (rst_unit) vecbuffer
830 ELSE
831 vecbuffer(1, :) = 0.0_dp
832 END IF
833 CALL para_env%bcast(vecbuffer)
834 CALL cp_fm_set_submatrix(rt_mos(imat), &
835 vecbuffer, 1, i, nao, 1, transpose=.true.)
836 END DO
837 END DO
838 ELSE
839 DO i = 1, nmo
840 IF (para_env%is_source()) THEN
841 READ (rst_unit) vecbuffer_read
842 ! now, try to assign the read to the real vector
843 ! in case the basis set changed this involves some guessing
844 irow = 1
845 DO iatom = 1, natom
846 NULLIFY (orb_basis_set, dftb_parameter, l, nshell)
847 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
848 CALL get_qs_kind(qs_kind_set(ikind), &
849 basis_set=orb_basis_set, dftb_parameter=dftb_parameter)
850 IF (ASSOCIATED(orb_basis_set)) THEN
851 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
852 nset=nset, &
853 nshell=nshell, &
854 l=l)
855 minbas = .false.
856 ELSEIF (ASSOCIATED(dftb_parameter)) THEN
857 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
858 nset = 1
859 minbas = .true.
860 ELSE
861 ! assume an atom without basis set
862 ! CPABORT("Unknown basis set type. ")
863 nset = 0
864 END IF
865
866 use_this = .true.
867 iset_read = 1
868 DO iset = 1, nset
869 ishell_read = 1
870 IF (minbas) THEN
871 nnshell = lmax + 1
872 ELSE
873 nnshell = nshell(iset)
874 END IF
875 DO ishell = 1, nnshell
876 IF (minbas) THEN
877 lshell = ishell - 1
878 ELSE
879 lshell = l(ishell, iset)
880 END IF
881 IF (iset_read > nset_info(iatom)) use_this = .false.
882 IF (use_this) THEN ! avoids out of bound access of the lower line if false
883 IF (nso(lshell) == nso_info(ishell_read, iset_read, iatom)) THEN
884 offset_read = offset_info(ishell_read, iset_read, iatom)
885 ishell_read = ishell_read + 1
886 IF (ishell_read > nshell_info(iset, iatom)) THEN
887 ishell_read = 1
888 iset_read = iset_read + 1
889 END IF
890 ELSE
891 use_this = .false.
892 END IF
893 END IF
894 DO iso = 1, nso(lshell)
895 IF (use_this) THEN
896 IF (offset_read - 1 + iso .LT. 1 .OR. offset_read - 1 + iso .GT. nao_read) THEN
897 vecbuffer(1, irow) = 0.0_dp
898 ELSE
899 vecbuffer(1, irow) = vecbuffer_read(1, offset_read - 1 + iso)
900 END IF
901 ELSE
902 vecbuffer(1, irow) = 0.0_dp
903 END IF
904 irow = irow + 1
905 END DO
906 use_this = .true.
907 END DO
908 END DO
909 END DO
910
911 ELSE
912
913 vecbuffer(1, :) = 0.0_dp
914
915 END IF
916
917 CALL para_env%bcast(vecbuffer)
918 CALL cp_fm_set_submatrix(mos(ispin)%mo_coeff, &
919 vecbuffer, 1, i, nao, 1, transpose=.true.)
920 END DO
921 END IF
922 ! Skip extra MOs if there any
923 IF (para_env%is_source()) THEN
924 !ignore nmo = 0
925 IF (nmo > 0) THEN
926 DO i = nmo + 1, nmo_read
927 READ (rst_unit) vecbuffer_read
928 END DO
929 END IF
930 END IF
931
932 IF (.NOT. PRESENT(rt_mos)) THEN
933 IF (ispin == 1 .AND. nspin_read < nspin) THEN
934
935 mos(ispin + 1)%homo = mos(ispin)%homo
936 mos(ispin + 1)%lfomo = mos(ispin)%lfomo
937 nelectron = mos(ispin)%nelectron
938 IF (my_mult .NE. 1) THEN
939 CALL cp_abort(__location__, &
940 "Restarting an LSD calculation from an LDA wfn only works for multiplicity=1 (singlets).")
941 END IF
942 IF (mos(ispin + 1)%nelectron < 0) THEN
943 cpabort("LSD: too few electrons for this multiplisity. ")
944 END IF
945 mos(ispin + 1)%eigenvalues = mos(ispin)%eigenvalues
946 mos(ispin)%occupation_numbers = mos(ispin)%occupation_numbers/2.0_dp
947 mos(ispin + 1)%occupation_numbers = mos(ispin)%occupation_numbers
948 CALL cp_fm_to_fm(mos(ispin)%mo_coeff, mos(ispin + 1)%mo_coeff)
949 EXIT
950 END IF
951 END IF
952 END DO ! ispin
953
954 DEALLOCATE (vecbuffer)
955
956 IF (para_env%is_source()) THEN
957 DEALLOCATE (vecbuffer_read)
958 DEALLOCATE (offset_info)
959 DEALLOCATE (nso_info)
960 DEALLOCATE (nshell_info)
961 DEALLOCATE (nset_info)
962 END IF
963
964 END SUBROUTINE read_mos_restart_low
965
966! **************************************************************************************************
967!> \brief Write MO information to output file (eigenvalues, occupation numbers, coefficients)
968!> \param mo_set ...
969!> \param atomic_kind_set ...
970!> \param qs_kind_set ...
971!> \param particle_set ...
972!> \param dft_section ...
973!> \param before Digits before the dot
974!> \param kpoint An integer that labels the current k point, e.g. its index
975!> \param final_mos ...
976!> \param spin ...
977!> \param solver_method ...
978!> \param rtp ...
979!> \param cpart ...
980!> \param sim_step ...
981!> \param umo_set ...
982!> \date 15.05.2001
983!> \par History:
984!> - Optionally print Cartesian MOs (20.04.2005, MK)
985!> - Revise printout of MO information (05.05.2021, MK)
986!> \par Variables
987!> - after : Number of digits after point.
988!> - before: Number of digits before point.
989!> \author Matthias Krack (MK)
990!> \version 1.1
991! **************************************************************************************************
992 SUBROUTINE write_mo_set_to_output_unit(mo_set, atomic_kind_set, qs_kind_set, particle_set, &
993 dft_section, before, kpoint, final_mos, spin, &
994 solver_method, rtp, cpart, sim_step, umo_set)
995
996 TYPE(mo_set_type), INTENT(IN) :: mo_set
997 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
998 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
999 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1000 TYPE(section_vals_type), POINTER :: dft_section
1001 INTEGER, INTENT(IN) :: before, kpoint
1002 LOGICAL, INTENT(IN), OPTIONAL :: final_mos
1003 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: spin
1004 CHARACTER(LEN=2), INTENT(IN), OPTIONAL :: solver_method
1005 LOGICAL, INTENT(IN), OPTIONAL :: rtp
1006 INTEGER, INTENT(IN), OPTIONAL :: cpart, sim_step
1007 TYPE(mo_set_type), INTENT(IN), OPTIONAL :: umo_set
1008
1009 CHARACTER(LEN=12) :: symbol
1010 CHARACTER(LEN=12), DIMENSION(:), POINTER :: bcgf_symbol
1011 CHARACTER(LEN=14) :: fmtstr5
1012 CHARACTER(LEN=15) :: energy_str, orbital_str, step_string
1013 CHARACTER(LEN=2) :: element_symbol, my_solver_method
1014 CHARACTER(LEN=2*default_string_length) :: name
1015 CHARACTER(LEN=21) :: vector_str
1016 CHARACTER(LEN=22) :: fmtstr4
1017 CHARACTER(LEN=24) :: fmtstr2
1018 CHARACTER(LEN=25) :: fmtstr1
1019 CHARACTER(LEN=29) :: fmtstr6
1020 CHARACTER(LEN=4) :: reim
1021 CHARACTER(LEN=40) :: fmtstr3
1022 CHARACTER(LEN=6), DIMENSION(:), POINTER :: bsgf_symbol
1023 INTEGER :: after, first_mo, from, homo, iatom, icgf, ico, icol, ikind, imo, irow, iset, &
1024 isgf, ishell, iso, iw, jcol, last_mo, left, lmax, lshell, nao, natom, ncgf, ncol, nmo, &
1025 nset, nsgf, numo, right, scf_step, to, width
1026 INTEGER, DIMENSION(:), POINTER :: mo_index_range, nshell
1027 INTEGER, DIMENSION(:, :), POINTER :: l
1028 LOGICAL :: ionode, my_final, my_rtp, &
1029 print_cartesian, print_eigvals, &
1030 print_eigvecs, print_occup, &
1031 should_output
1032 REAL(kind=dp) :: gap, maxocc
1033 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: mo_eigenvalues, mo_occupation_numbers
1034 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: cmatrix, smatrix
1035 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues, occupation_numbers
1036 TYPE(cp_fm_type), POINTER :: mo_coeff, umo_coeff
1037 TYPE(cp_logger_type), POINTER :: logger
1038 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1039 TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
1040
1041 NULLIFY (bcgf_symbol)
1042 NULLIFY (bsgf_symbol)
1043 NULLIFY (logger)
1044 NULLIFY (mo_index_range)
1045 NULLIFY (nshell)
1046 NULLIFY (mo_coeff)
1047
1048 logger => cp_get_default_logger()
1049 ionode = logger%para_env%is_source()
1050 CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVALUES", l_val=print_eigvals)
1051 CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVECTORS", l_val=print_eigvecs)
1052 CALL section_vals_val_get(dft_section, "PRINT%MO%OCCUPATION_NUMBERS", l_val=print_occup)
1053 CALL section_vals_val_get(dft_section, "PRINT%MO%CARTESIAN", l_val=print_cartesian)
1054 CALL section_vals_val_get(dft_section, "PRINT%MO%MO_INDEX_RANGE", i_vals=mo_index_range)
1055 CALL section_vals_val_get(dft_section, "PRINT%MO%NDIGITS", i_val=after)
1056 after = min(max(after, 1), 16)
1057
1058 ! Do we print the final MO information after SCF convergence is reached (default: no)
1059 IF (PRESENT(final_mos)) THEN
1060 my_final = final_mos
1061 ELSE
1062 my_final = .false.
1063 END IF
1064
1065 ! complex MOS for RTP, no eigenvalues
1066 my_rtp = .false.
1067 IF (PRESENT(rtp)) THEN
1068 my_rtp = rtp
1069 ! print the first time step if MO print required
1070 should_output = btest(cp_print_key_should_output(logger%iter_info, dft_section, &
1071 "PRINT%MO"), cp_p_file) &
1072 .OR. (sim_step == 1)
1073 ELSE
1074 should_output = btest(cp_print_key_should_output(logger%iter_info, dft_section, &
1075 "PRINT%MO"), cp_p_file) .OR. my_final
1076 END IF
1077
1078 IF ((.NOT. should_output) .OR. (.NOT. (print_eigvals .OR. print_eigvecs .OR. print_occup))) RETURN
1079
1080 IF (my_rtp) THEN
1081 cpassert(PRESENT(sim_step))
1082 cpassert(PRESENT(cpart))
1083 scf_step = sim_step
1084 IF (cpart == 0) THEN
1085 reim = "IMAG"
1086 ELSE
1087 reim = "REAL"
1088 END IF
1089 print_eigvals = .false.
1090 ELSE
1091 scf_step = max(0, logger%iter_info%iteration(logger%iter_info%n_rlevel) - 1)
1092 END IF
1093
1094 IF (.NOT. my_final) THEN
1095 IF (.NOT. my_rtp) THEN
1096 step_string = " AFTER SCF STEP"
1097 ELSE
1098 step_string = " AFTER RTP STEP"
1099 END IF
1100 END IF
1101
1102 IF (PRESENT(solver_method)) THEN
1103 my_solver_method = solver_method
1104 ELSE
1105 ! Traditional diagonalization is assumed as default solver method
1106 my_solver_method = "TD"
1107 END IF
1108
1109 ! Retrieve MO information
1110 CALL get_mo_set(mo_set=mo_set, &
1111 mo_coeff=mo_coeff, &
1112 eigenvalues=eigenvalues, &
1113 occupation_numbers=occupation_numbers, &
1114 homo=homo, &
1115 maxocc=maxocc, &
1116 nao=nao, &
1117 nmo=nmo)
1118 IF (PRESENT(umo_set)) THEN
1119 CALL get_mo_set(mo_set=umo_set, &
1120 mo_coeff=umo_coeff, &
1121 nmo=numo)
1122 nmo = nmo + numo
1123 ELSE
1124 numo = 0
1125 END IF
1126 ALLOCATE (mo_eigenvalues(nmo))
1127 mo_eigenvalues(:) = 0.0_dp
1128 mo_eigenvalues(1:nmo - numo) = eigenvalues(1:nmo - numo)
1129 ALLOCATE (mo_occupation_numbers(nmo))
1130 mo_occupation_numbers(:) = 0.0_dp
1131 mo_occupation_numbers(1:nmo - numo) = occupation_numbers(1:nmo - numo)
1132 IF (numo > 0) THEN
1133 CALL get_mo_set(mo_set=umo_set, &
1134 eigenvalues=eigenvalues)
1135 mo_eigenvalues(nmo - numo + 1:nmo) = eigenvalues(1:numo)
1136 END IF
1137
1138 IF (print_eigvecs) THEN
1139 ALLOCATE (smatrix(nao, nmo))
1140 CALL cp_fm_get_submatrix(mo_coeff, smatrix(1:nao, 1:nmo - numo))
1141 IF (numo > 0) THEN
1142 CALL cp_fm_get_submatrix(umo_coeff, smatrix(1:nao, nmo - numo + 1:nmo))
1143 END IF
1144 IF (.NOT. ionode) THEN
1145 DEALLOCATE (smatrix)
1146 END IF
1147 END IF
1148
1149 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%MO", &
1150 ignore_should_output=should_output, &
1151 extension=".MOLog")
1152
1153 IF (iw > 0) THEN
1154
1155 CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
1156 CALL get_qs_kind_set(qs_kind_set, ncgf=ncgf, nsgf=nsgf)
1157
1158 ! Definition of the variable formats
1159
1160 fmtstr1 = "(T2,A,21X, ( X,I5, X))"
1161 fmtstr2 = "(T2,A,21X, (1X,F . ))"
1162 fmtstr3 = "(T2,A,I5,1X,I5,1X,A,1X,A6, (1X,F . ))"
1163
1164 width = before + after + 3
1165 ncol = int(56/width)
1166
1167 right = max((after - 2), 1)
1168 left = width - right - 5
1169
1170 WRITE (unit=fmtstr1(11:12), fmt="(I2)") ncol
1171 WRITE (unit=fmtstr1(14:15), fmt="(I2)") left
1172 WRITE (unit=fmtstr1(21:22), fmt="(I2)") right
1173
1174 WRITE (unit=fmtstr2(11:12), fmt="(I2)") ncol
1175 WRITE (unit=fmtstr2(18:19), fmt="(I2)") width - 1
1176 WRITE (unit=fmtstr2(21:22), fmt="(I2)") after
1177
1178 WRITE (unit=fmtstr3(27:28), fmt="(I2)") ncol
1179 WRITE (unit=fmtstr3(34:35), fmt="(I2)") width - 1
1180 WRITE (unit=fmtstr3(37:38), fmt="(I2)") after
1181
1182 IF (my_final .OR. (my_solver_method == "TD")) THEN
1183 energy_str = "EIGENVALUES"
1184 vector_str = "EIGENVECTORS"
1185 ELSE
1186 energy_str = "ENERGIES"
1187 vector_str = "COEFFICIENTS"
1188 END IF
1189
1190 IF (my_rtp) THEN
1191 energy_str = "ZEROS"
1192 vector_str = trim(reim)//" RTP COEFFICIENTS"
1193 END IF
1194
1195 IF (print_eigvecs) THEN
1196
1197 IF (print_cartesian) THEN
1198
1199 orbital_str = "CARTESIAN"
1200
1201 ALLOCATE (cmatrix(ncgf, ncgf))
1202 cmatrix = 0.0_dp
1203
1204 ! Transform spherical MOs to Cartesian MOs
1205 icgf = 1
1206 isgf = 1
1207 DO iatom = 1, natom
1208 NULLIFY (orb_basis_set, dftb_parameter)
1209 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1210 CALL get_qs_kind(qs_kind_set(ikind), &
1211 basis_set=orb_basis_set, &
1212 dftb_parameter=dftb_parameter)
1213 IF (ASSOCIATED(orb_basis_set)) THEN
1214 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1215 nset=nset, &
1216 nshell=nshell, &
1217 l=l)
1218 DO iset = 1, nset
1219 DO ishell = 1, nshell(iset)
1220 lshell = l(ishell, iset)
1221 CALL dgemm("T", "N", nco(lshell), nmo, nso(lshell), 1.0_dp, &
1222 orbtramat(lshell)%c2s, nso(lshell), &
1223 smatrix(isgf, 1), nsgf, 0.0_dp, &
1224 cmatrix(icgf, 1), ncgf)
1225 icgf = icgf + nco(lshell)
1226 isgf = isgf + nso(lshell)
1227 END DO
1228 END DO
1229 ELSE IF (ASSOCIATED(dftb_parameter)) THEN
1230 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
1231 DO ishell = 1, lmax + 1
1232 lshell = ishell - 1
1233 CALL dgemm("T", "N", nco(lshell), nsgf, nso(lshell), 1.0_dp, &
1234 orbtramat(lshell)%c2s, nso(lshell), &
1235 smatrix(isgf, 1), nsgf, 0.0_dp, &
1236 cmatrix(icgf, 1), ncgf)
1237 icgf = icgf + nco(lshell)
1238 isgf = isgf + nso(lshell)
1239 END DO
1240 ELSE
1241 ! assume atom without basis set
1242 ! CPABORT("Unknown basis set type")
1243 END IF
1244 END DO ! iatom
1245
1246 ELSE
1247
1248 orbital_str = "SPHERICAL"
1249
1250 END IF ! print_cartesian
1251
1252 name = trim(energy_str)//", OCCUPATION NUMBERS, AND "// &
1253 trim(orbital_str)//" "//trim(vector_str)
1254
1255 IF (.NOT. my_final) &
1256 WRITE (unit=name, fmt="(A,1X,I0)") trim(name)//step_string, scf_step
1257
1258 ELSE IF (print_occup .OR. print_eigvals) THEN
1259 name = trim(energy_str)//" AND OCCUPATION NUMBERS"
1260
1261 IF (.NOT. my_final) &
1262 WRITE (unit=name, fmt="(A,1X,I0)") trim(name)//step_string, scf_step
1263 END IF ! print_eigvecs
1264
1265 ! Print headline
1266 IF (PRESENT(spin) .AND. (kpoint > 0)) THEN
1267 WRITE (unit=iw, fmt="(/,T2,A,I0)") &
1268 "MO| "//trim(spin)//" "//trim(name)//" FOR K POINT ", kpoint
1269 ELSE IF (PRESENT(spin)) THEN
1270 WRITE (unit=iw, fmt="(/,T2,A)") &
1271 "MO| "//trim(spin)//" "//trim(name)
1272 ELSE IF (kpoint > 0) THEN
1273 WRITE (unit=iw, fmt="(/,T2,A,I0)") &
1274 "MO| "//trim(name)//" FOR K POINT ", kpoint
1275 ELSE
1276 WRITE (unit=iw, fmt="(/,T2,A)") &
1277 "MO| "//trim(name)
1278 END IF
1279
1280 ! Check if only a subset of the MOs has to be printed
1281 IF ((mo_index_range(1) > 0) .AND. &
1282 (mo_index_range(2) > 0) .AND. &
1283 (mo_index_range(2) >= mo_index_range(1))) THEN
1284 first_mo = max(1, mo_index_range(1))
1285 last_mo = min(nmo, mo_index_range(2))
1286 ELSE
1287 first_mo = 1
1288 last_mo = nmo
1289 END IF
1290
1291 IF (print_eigvecs) THEN
1292
1293 ! Print full MO information
1294
1295 DO icol = first_mo, last_mo, ncol
1296
1297 from = icol
1298 to = min((from + ncol - 1), last_mo)
1299
1300 WRITE (unit=iw, fmt="(T2,A)") "MO|"
1301 WRITE (unit=iw, fmt=fmtstr1) &
1302 "MO|", (jcol, jcol=from, to)
1303 WRITE (unit=iw, fmt=fmtstr2) &
1304 "MO|", (mo_eigenvalues(jcol), jcol=from, to)
1305 WRITE (unit=iw, fmt="(T2,A)") "MO|"
1306 WRITE (unit=iw, fmt=fmtstr2) &
1307 "MO|", (mo_occupation_numbers(jcol), jcol=from, to)
1308 WRITE (unit=iw, fmt="(T2,A)") "MO|"
1309
1310 irow = 1
1311
1312 DO iatom = 1, natom
1313
1314 IF (iatom /= 1) WRITE (unit=iw, fmt="(T2,A)") "MO|"
1315
1316 NULLIFY (orb_basis_set, dftb_parameter)
1317 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, &
1318 element_symbol=element_symbol, kind_number=ikind)
1319 CALL get_qs_kind(qs_kind_set(ikind), &
1320 basis_set=orb_basis_set, &
1321 dftb_parameter=dftb_parameter)
1322
1323 IF (print_cartesian) THEN
1324
1325 IF (ASSOCIATED(orb_basis_set)) THEN
1326 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1327 nset=nset, &
1328 nshell=nshell, &
1329 l=l, &
1330 cgf_symbol=bcgf_symbol)
1331
1332 icgf = 1
1333 DO iset = 1, nset
1334 DO ishell = 1, nshell(iset)
1335 lshell = l(ishell, iset)
1336 DO ico = 1, nco(lshell)
1337 WRITE (unit=iw, fmt=fmtstr3) &
1338 "MO|", irow, iatom, adjustr(element_symbol), bcgf_symbol(icgf), &
1339 (cmatrix(irow, jcol), jcol=from, to)
1340 icgf = icgf + 1
1341 irow = irow + 1
1342 END DO
1343 END DO
1344 END DO
1345 ELSE IF (ASSOCIATED(dftb_parameter)) THEN
1346 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
1347 icgf = 1
1348 DO ishell = 1, lmax + 1
1349 lshell = ishell - 1
1350 DO ico = 1, nco(lshell)
1351 symbol = cgf_symbol(1, indco(1:3, icgf))
1352 symbol(1:2) = " "
1353 WRITE (unit=iw, fmt=fmtstr3) &
1354 "MO|", irow, iatom, adjustr(element_symbol), symbol, &
1355 (cmatrix(irow, jcol), jcol=from, to)
1356 icgf = icgf + 1
1357 irow = irow + 1
1358 END DO
1359 END DO
1360 ELSE
1361 ! assume atom without basis set
1362 ! CPABORT("Unknown basis set type")
1363 END IF
1364
1365 ELSE
1366
1367 IF (ASSOCIATED(orb_basis_set)) THEN
1368 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1369 nset=nset, &
1370 nshell=nshell, &
1371 l=l, &
1372 sgf_symbol=bsgf_symbol)
1373 isgf = 1
1374 DO iset = 1, nset
1375 DO ishell = 1, nshell(iset)
1376 lshell = l(ishell, iset)
1377 DO iso = 1, nso(lshell)
1378 WRITE (unit=iw, fmt=fmtstr3) &
1379 "MO|", irow, iatom, adjustr(element_symbol), bsgf_symbol(isgf), &
1380 (smatrix(irow, jcol), jcol=from, to)
1381 isgf = isgf + 1
1382 irow = irow + 1
1383 END DO
1384 END DO
1385 END DO
1386 ELSE IF (ASSOCIATED(dftb_parameter)) THEN
1387 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
1388 isgf = 1
1389 DO ishell = 1, lmax + 1
1390 lshell = ishell - 1
1391 DO iso = 1, nso(lshell)
1392 symbol = sgf_symbol(1, lshell, -lshell + iso - 1)
1393 symbol(1:2) = " "
1394 WRITE (unit=iw, fmt=fmtstr3) &
1395 "MO|", irow, iatom, adjustr(element_symbol), symbol, &
1396 (smatrix(irow, jcol), jcol=from, to)
1397 isgf = isgf + 1
1398 irow = irow + 1
1399 END DO
1400 END DO
1401 ELSE
1402 ! assume atom without basis set
1403 ! CPABORT("Unknown basis set type")
1404 END IF
1405
1406 END IF ! print_cartesian
1407
1408 END DO ! iatom
1409
1410 END DO ! icol
1411
1412 WRITE (unit=iw, fmt="(T2,A)") "MO|"
1413
1414 ! Release work storage
1415
1416 DEALLOCATE (smatrix)
1417 IF (print_cartesian) THEN
1418 DEALLOCATE (cmatrix)
1419 END IF
1420
1421 ELSE IF (print_occup .OR. print_eigvals) THEN
1422
1423 WRITE (unit=iw, fmt="(T2,A)") "MO|"
1424 fmtstr4 = "(T2,A,I7,3(1X,F22. ))"
1425 WRITE (unit=fmtstr4(19:20), fmt="(I2)") after
1426 IF (my_final .OR. (my_solver_method == "TD")) THEN
1427 WRITE (unit=iw, fmt="(A)") &
1428 " MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation"
1429 ELSE
1430 WRITE (unit=iw, fmt="(A)") &
1431 " MO| Index Energy [a.u.] Energy [eV] Occupation"
1432 END IF
1433 DO imo = first_mo, last_mo
1434 WRITE (unit=iw, fmt=fmtstr4) &
1435 "MO|", imo, mo_eigenvalues(imo), &
1436 mo_eigenvalues(imo)*evolt, &
1437 mo_occupation_numbers(imo)
1438 END DO
1439 fmtstr5 = "(A,T59,F22. )"
1440 WRITE (unit=fmtstr5(12:13), fmt="(I2)") after
1441 WRITE (unit=iw, fmt=fmtstr5) &
1442 " MO| Sum:", accurate_sum(mo_occupation_numbers(:))
1443
1444 END IF ! print_eigvecs
1445
1446 IF (.NOT. my_rtp) THEN
1447 fmtstr6 = "(A,T18,F17. ,A,T41,F17. ,A)"
1448 WRITE (unit=fmtstr6(12:13), fmt="(I2)") after
1449 WRITE (unit=fmtstr6(25:26), fmt="(I2)") after
1450 WRITE (unit=iw, fmt=fmtstr6) &
1451 " MO| E(Fermi):", mo_set%mu, " a.u.", mo_set%mu*evolt, " eV"
1452 END IF
1453 IF ((homo > 0) .AND. .NOT. my_rtp) THEN
1454 IF ((mo_occupation_numbers(homo) == maxocc) .AND. (last_mo > homo)) THEN
1455 gap = mo_eigenvalues(homo + 1) - &
1456 mo_eigenvalues(homo)
1457 WRITE (unit=iw, fmt=fmtstr6) &
1458 " MO| Band gap:", gap, " a.u.", gap*evolt, " eV"
1459 END IF
1460 END IF
1461 WRITE (unit=iw, fmt="(A)") ""
1462
1463 END IF ! iw
1464
1465 IF (ALLOCATED(mo_eigenvalues)) DEALLOCATE (mo_eigenvalues)
1466 IF (ALLOCATED(mo_occupation_numbers)) DEALLOCATE (mo_occupation_numbers)
1467
1468 CALL cp_print_key_finished_output(iw, logger, dft_section, "PRINT%MO", &
1469 ignore_should_output=should_output)
1470
1471 END SUBROUTINE write_mo_set_to_output_unit
1472
1473END 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:195
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
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_occupation::set_mo_occupation
Definition qs_mo_occupation.F:43
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
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)
...
Definition basis_set_types.F:615
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:208
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:118
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:308
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:119
cp_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:1016
cp_fm_types::cp_fm_write_unformatted
subroutine, public cp_fm_write_unformatted(fm, unit)
...
Definition cp_fm_types.F:2147
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:768
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:535
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:901
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:803
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:704
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:1013
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:724
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:1040
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_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, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, 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_r3d_rs_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, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:451
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)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:864
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:428
qs_mo_io::write_mo_set_low
subroutine, public write_mo_set_low(mo_array, qs_kind_set, particle_set, ires, rt_mos)
...
Definition qs_mo_io.F:285
qs_mo_io::read_rt_mos_from_restart
subroutine, public read_rt_mos_from_restart(mo_array, rt_mos, atomic_kind_set, qs_kind_set, particle_set, para_env, id_nr, multiplicity, dft_section)
...
Definition qs_mo_io.F:591
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:170
qs_mo_io::write_mo_set_to_output_unit
subroutine, public write_mo_set_to_output_unit(mo_set, atomic_kind_set, qs_kind_set, particle_set, dft_section, before, kpoint, final_mos, spin, solver_method, rtp, cpart, sim_step, umo_set)
Write MO information to output file (eigenvalues, occupation numbers, coefficients)
Definition qs_mo_io.F:995
qs_mo_io::write_mo_set_to_restart
subroutine, public write_mo_set_to_restart(mo_array, particle_set, dft_section, qs_kind_set)
...
Definition qs_mo_io.F:107
qs_mo_io::read_mo_set_from_restart
subroutine, public read_mo_set_from_restart(mo_array, atomic_kind_set, qs_kind_set, particle_set, para_env, id_nr, multiplicity, dft_section, natom_mismatch, cdft, out_unit)
...
Definition qs_mo_io.F:495
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:670
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:233
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:397
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:71
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
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:126
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
qs_dftb_types::qs_dftb_atom_type
Definition qs_dftb_types.F:27
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46