Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief 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 : ! **************************************************************************************************
21 : MODULE 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_api, ONLY: dbcsr_binary_write,&
29 : dbcsr_create,&
30 : dbcsr_p_type,&
31 : dbcsr_release,&
32 : dbcsr_type
33 : USE cp_dbcsr_contrib, ONLY: dbcsr_checksum
34 : USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
35 : copy_fm_to_dbcsr
36 : USE cp_files, ONLY: close_file,&
37 : open_file
38 : USE cp_fm_types, ONLY: cp_fm_get_info,&
39 : cp_fm_get_submatrix,&
40 : cp_fm_set_all,&
41 : cp_fm_set_submatrix,&
42 : cp_fm_to_fm,&
43 : cp_fm_type,&
44 : cp_fm_write_unformatted
45 : USE cp_log_handling, ONLY: cp_get_default_logger,&
46 : cp_logger_get_default_unit_nr,&
47 : cp_logger_type,&
48 : cp_to_string
49 : USE cp_output_handling, ONLY: cp_p_file,&
50 : cp_print_key_finished_output,&
51 : cp_print_key_generate_filename,&
52 : cp_print_key_should_output,&
53 : cp_print_key_unit_nr
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 :
97 : CONTAINS
98 :
99 : ! **************************************************************************************************
100 : !> \brief ...
101 : !> \param mo_array ...
102 : !> \param particle_set ...
103 : !> \param dft_section ...
104 : !> \param qs_kind_set ...
105 : ! **************************************************************************************************
106 161937 : 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 161937 : CALL timeset(routineN, handle)
121 161937 : logger => cp_get_default_logger()
122 :
123 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
124 161937 : 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 17325 : 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 12072 : DO ispin = 1, SIZE(mo_array)
132 6543 : IF (.NOT. ASSOCIATED(mo_array(ispin)%mo_coeff_b)) THEN
133 0 : CPASSERT(.FALSE.)
134 : END IF
135 : CALL copy_dbcsr_to_fm(mo_array(ispin)%mo_coeff_b, &
136 12072 : mo_array(ispin)%mo_coeff) !fm->dbcsr
137 : END DO
138 : END IF
139 :
140 51975 : DO ikey = 1, SIZE(keys)
141 :
142 34650 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
143 161937 : 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 17337 : do_backup=.TRUE., file_form="UNFORMATTED")
148 :
149 : CALL write_mo_set_low(mo_array, particle_set=particle_set, &
150 17337 : qs_kind_set=qs_kind_set, ires=ires)
151 :
152 17337 : CALL cp_print_key_finished_output(ires, logger, dft_section, TRIM(keys(ikey)))
153 : END IF
154 : END DO
155 : END IF
156 :
157 161937 : CALL timestop(handle)
158 :
159 161937 : 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 9681 : 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 9681 : CALL timeset(routineN, handle)
185 9681 : logger => cp_get_default_logger()
186 9681 : IF (logger%para_env%is_source()) THEN
187 4968 : unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
188 : ELSE
189 : unit_nr = -1
190 : END IF
191 :
192 9681 : project_name = logger%iter_info%project_name
193 9681 : CALL section_vals_val_get(dft_section, "SCF%PRINT%DM_RESTART_WRITE", l_val=do_dm_restart)
194 9681 : NULLIFY (matrix_p_tmp)
195 :
196 9681 : IF (do_dm_restart) THEN
197 0 : ALLOCATE (matrix_p_tmp)
198 0 : DO ispin = 1, SIZE(mo_array)
199 0 : CALL dbcsr_create(matrix_p_tmp, template=tmpl_matrix(ispin)%matrix, name="DM RESTART")
200 :
201 0 : IF (.NOT. ASSOCIATED(mo_array(ispin)%mo_coeff_b)) CPABORT("mo_coeff_b NOT ASSOCIATED")
202 :
203 0 : 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 0 : use_dbcsr=.TRUE., retain_sparsity=.FALSE.)
206 :
207 0 : WRITE (file_name, '(A,I0,A)') TRIM(project_name)//"_SCF_DM_SPIN_", ispin, "_RESTART.dm"
208 0 : cs_pos = dbcsr_checksum(matrix_p_tmp, pos=.TRUE.)
209 0 : IF (unit_nr > 0) THEN
210 0 : WRITE (unit_nr, '(T2,A,E20.8)') "Writing restart DM "//TRIM(file_name)//" with checksum: ", cs_pos
211 : END IF
212 0 : CALL dbcsr_binary_write(matrix_p_tmp, file_name)
213 :
214 0 : CALL dbcsr_release(matrix_p_tmp)
215 : END DO
216 0 : DEALLOCATE (matrix_p_tmp)
217 : END IF
218 :
219 9681 : CALL timestop(handle)
220 :
221 9681 : 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 : ! **************************************************************************************************
231 432 : 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 :
248 432 : CALL timeset(routineN, handle)
249 432 : logger => cp_get_default_logger()
250 :
251 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
252 432 : 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 :
256 324 : DO ikey = 1, SIZE(keys)
257 :
258 216 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
259 432 : 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", &
263 108 : 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, &
266 108 : particle_set=particle_set, ires=ires)
267 108 : CALL cp_print_key_finished_output(ires, logger, dft_section, TRIM(keys(ikey)))
268 : END IF
269 : END DO
270 : END IF
271 :
272 432 : CALL timestop(handle)
273 :
274 432 : 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 17453 : 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 17453 : INTEGER, DIMENSION(:), POINTER :: nset_info, nshell
300 17453 : INTEGER, DIMENSION(:, :), POINTER :: l, nshell_info
301 17453 : 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 17453 : CALL timeset(routineN, handle)
306 17453 : nspin = SIZE(mo_array)
307 17453 : nao = mo_array(1)%nao
308 :
309 17453 : IF (ires > 0) THEN
310 : ! *** create some info about the basis set first ***
311 8898 : natom = SIZE(particle_set, 1)
312 8898 : nset_max = 0
313 8898 : nshell_max = 0
314 :
315 56525 : DO iatom = 1, natom
316 47627 : NULLIFY (orb_basis_set, dftb_parameter)
317 47627 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
318 : CALL get_qs_kind(qs_kind_set(ikind), &
319 47627 : basis_set=orb_basis_set, dftb_parameter=dftb_parameter)
320 104152 : 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 40089 : l=l)
325 40089 : nset_max = MAX(nset_max, nset)
326 113991 : DO iset = 1, nset
327 113991 : nshell_max = MAX(nshell_max, nshell(iset))
328 : END DO
329 7538 : ELSEIF (ASSOCIATED(dftb_parameter)) THEN
330 7537 : CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
331 7537 : nset_max = MAX(nset_max, 1)
332 7537 : 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 44490 : ALLOCATE (nso_info(nshell_max, nset_max, natom))
340 326547 : nso_info(:, :, :) = 0
341 :
342 35592 : ALLOCATE (nshell_info(nset_max, natom))
343 148076 : nshell_info(:, :) = 0
344 :
345 26694 : ALLOCATE (nset_info(natom))
346 56525 : nset_info(:) = 0
347 :
348 56525 : DO iatom = 1, natom
349 47627 : NULLIFY (orb_basis_set, dftb_parameter)
350 47627 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
351 : CALL get_qs_kind(qs_kind_set(ikind), &
352 47627 : basis_set=orb_basis_set, dftb_parameter=dftb_parameter)
353 104152 : 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 40089 : l=l)
358 40089 : nset_info(iatom) = nset
359 113991 : DO iset = 1, nset
360 73902 : nshell_info(iset, iatom) = nshell(iset)
361 217562 : DO ishell = 1, nshell(iset)
362 103571 : lshell = l(ishell, iset)
363 177473 : nso_info(ishell, iset, iatom) = nso(lshell)
364 : END DO
365 : END DO
366 7538 : ELSEIF (ASSOCIATED(dftb_parameter)) THEN
367 7537 : CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
368 7537 : nset_info(iatom) = 1
369 7537 : nshell_info(1, iatom) = lmax + 1
370 17656 : DO ishell = 1, lmax + 1
371 10119 : lshell = ishell - 1
372 17656 : 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 8898 : WRITE (ires) natom, nspin, nao, nset_max, nshell_max
381 56525 : WRITE (ires) nset_info
382 148076 : WRITE (ires) nshell_info
383 326547 : WRITE (ires) nso_info
384 :
385 8898 : DEALLOCATE (nset_info)
386 :
387 8898 : DEALLOCATE (nshell_info)
388 :
389 8898 : DEALLOCATE (nso_info)
390 : END IF
391 :
392 : ! use the scalapack block size as a default for buffering columns
393 17453 : CALL cp_fm_get_info(mo_array(1)%mo_coeff, ncol_block=max_block)
394 37780 : DO ispin = 1, nspin
395 20327 : nmo = mo_array(ispin)%nmo
396 20327 : IF ((ires > 0) .AND. (nmo > 0)) THEN
397 10230 : WRITE (ires) nmo, &
398 10230 : mo_array(ispin)%homo, &
399 10230 : mo_array(ispin)%lfomo, &
400 20460 : mo_array(ispin)%nelectron
401 99233 : WRITE (ires) mo_array(ispin)%eigenvalues(1:nmo), &
402 109463 : mo_array(ispin)%occupation_numbers(1:nmo)
403 : END IF
404 37780 : IF (PRESENT(rt_mos)) THEN
405 414 : DO imat = 2*ispin - 1, 2*ispin
406 414 : CALL cp_fm_write_unformatted(rt_mos(imat), ires)
407 : END DO
408 : ELSE
409 20189 : CALL cp_fm_write_unformatted(mo_array(ispin)%mo_coeff, ires)
410 : END IF
411 : END DO
412 :
413 17453 : CALL timestop(handle)
414 :
415 17453 : 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 1204 : 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 :
438 602 : my_kp = .FALSE.
439 602 : my_xas = .FALSE.
440 602 : my_rtp = .FALSE.
441 602 : IF (PRESENT(kp)) my_kp = kp
442 602 : IF (PRESENT(xas)) my_xas = xas
443 602 : IF (PRESENT(rtp)) my_rtp = rtp
444 :
445 602 : exist = .FALSE.
446 602 : CALL section_vals_val_get(section, "WFN_RESTART_FILE_NAME", n_rep_val=n_rep_val)
447 602 : IF (n_rep_val > 0) THEN
448 462 : CALL section_vals_val_get(section, "WFN_RESTART_FILE_NAME", c_val=filename)
449 : ELSE
450 140 : IF (my_xas) THEN
451 : ! try to read from the filename that is generated automatically from the printkey
452 4 : print_key => section_vals_get_subs_vals(section, "PRINT%RESTART")
453 : filename = cp_print_key_generate_filename(logger, print_key, &
454 4 : extension="", my_local=.FALSE.)
455 136 : ELSE IF (my_rtp) THEN
456 : ! try to read from the filename that is generated automatically from the printkey
457 3 : print_key => section_vals_get_subs_vals(section, "REAL_TIME_PROPAGATION%PRINT%RESTART")
458 : filename = cp_print_key_generate_filename(logger, print_key, &
459 3 : extension=".rtpwfn", my_local=.FALSE.)
460 133 : ELSE IF (my_kp) THEN
461 : ! try to read from the filename that is generated automatically from the printkey
462 12 : print_key => section_vals_get_subs_vals(section, "SCF%PRINT%RESTART")
463 : filename = cp_print_key_generate_filename(logger, print_key, &
464 12 : extension=".kp", my_local=.FALSE.)
465 : ELSE
466 : ! try to read from the filename that is generated automatically from the printkey
467 121 : print_key => section_vals_get_subs_vals(section, "SCF%PRINT%RESTART")
468 : filename = cp_print_key_generate_filename(logger, print_key, &
469 121 : extension=".wfn", my_local=.FALSE.)
470 : END IF
471 : END IF
472 602 : IF (.NOT. my_xas) THEN
473 596 : INQUIRE (FILE=filename, exist=exist)
474 : END IF
475 :
476 602 : 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 : ! **************************************************************************************************
492 521 : 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 :
515 521 : CALL timeset(routineN, handle)
516 521 : logger => cp_get_default_logger()
517 521 : my_cdft = .FALSE.
518 521 : IF (PRESENT(cdft)) my_cdft = cdft
519 521 : my_out_unit = -1
520 521 : IF (PRESENT(out_unit)) my_out_unit = out_unit
521 :
522 521 : nspin = SIZE(mo_array)
523 521 : restart_unit = -1
524 :
525 521 : IF (para_env%is_source()) THEN
526 :
527 279 : natom = SIZE(particle_set, 1)
528 279 : CALL wfn_restart_file_name(file_name, exist, dft_section, logger)
529 279 : IF (id_nr /= 0) THEN
530 : ! Is it one of the backup files?
531 1 : 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", &
538 279 : 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, &
544 521 : rst_unit=restart_unit, multiplicity=multiplicity, natom_mismatch=natom_mismatch)
545 :
546 521 : IF (PRESENT(natom_mismatch)) THEN
547 : ! read_mos_restart_low only the io_node returns natom_mismatch, must broadcast it
548 491 : CALL para_env%bcast(natom_mismatch)
549 491 : IF (natom_mismatch) THEN
550 0 : IF (para_env%is_source()) CALL close_file(unit_number=restart_unit)
551 0 : CALL timestop(handle)
552 0 : RETURN
553 : END IF
554 : END IF
555 :
556 : ! Close restart file
557 521 : IF (para_env%is_source()) THEN
558 279 : IF (my_out_unit > 0) THEN
559 : WRITE (UNIT=my_out_unit, FMT="(T2,A)") &
560 6 : "WFN_RESTART| Restart file "//TRIM(file_name)//" read"
561 : END IF
562 279 : CALL close_file(unit_number=restart_unit)
563 : END IF
564 :
565 : ! CDFT has no real dft_section and does not need to print
566 521 : IF (.NOT. my_cdft) THEN
567 1396 : DO ispin = 1, nspin
568 : CALL write_mo_set_to_output_unit(mo_array(ispin), atomic_kind_set, qs_kind_set, &
569 1396 : particle_set, dft_section, 4, 0, final_mos=.FALSE.)
570 : END DO
571 : END IF
572 :
573 521 : 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 8 : 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 8 : CALL timeset(routineN, handle)
610 8 : logger => cp_get_default_logger()
611 :
612 8 : nspin = SIZE(mo_array)
613 8 : restart_unit = -1
614 :
615 8 : IF (para_env%is_source()) THEN
616 :
617 4 : natom = SIZE(particle_set, 1)
618 4 : CALL wfn_restart_file_name(file_name, exist, dft_section, logger, rtp=.TRUE.)
619 4 : IF (id_nr /= 0) THEN
620 : ! Is it one of the backup files?
621 0 : file_name = TRIM(file_name)//".bak-"//ADJUSTL(cp_to_string(id_nr))
622 : END IF
623 :
624 4 : unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
625 4 : IF (unit_nr > 0) THEN
626 4 : 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 4 : 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 8 : rst_unit=restart_unit, multiplicity=multiplicity)
640 :
641 : ! Close restart file
642 8 : IF (para_env%is_source()) CALL close_file(unit_number=restart_unit)
643 :
644 16 : DO ispin = 1, nspin
645 : CALL write_mo_set_to_output_unit(mo_array(ispin), atomic_kind_set, qs_kind_set, &
646 16 : particle_set, dft_section, 4, 0, final_mos=.FALSE.)
647 : END DO
648 :
649 8 : CALL timestop(handle)
650 :
651 8 : 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 : ! **************************************************************************************************
668 585 : 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
684 585 : INTEGER, DIMENSION(:), POINTER :: nset_info, nshell
685 585 : INTEGER, DIMENSION(:, :), POINTER :: l, nshell_info
686 585 : INTEGER, DIMENSION(:, :, :), POINTER :: nso_info, offset_info
687 : LOGICAL :: minbas, natom_match, use_this
688 585 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eig_read, occ_read
689 585 : 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 1170 : logger => cp_get_default_logger()
695 :
696 585 : nspin = SIZE(mos)
697 585 : nao = mos(1)%nao
698 585 : my_mult = 0
699 585 : IF (PRESENT(multiplicity)) my_mult = multiplicity
700 :
701 585 : IF (para_env%is_source()) THEN
702 311 : READ (rst_unit) natom_read, nspin_read, nao_read, nset_max, nshell_max
703 311 : IF (PRESENT(rt_mos)) THEN
704 4 : IF (nspin_read /= nspin) THEN
705 0 : CPABORT("To change nspin is not possible. ")
706 : END IF
707 : ELSE
708 : ! we should allow for restarting with different spin settings
709 307 : IF (nspin_read /= nspin) THEN
710 : WRITE (cp_logger_get_default_unit_nr(logger), *) &
711 0 : "READ RESTART : WARNING : nspin is not equal "
712 : END IF
713 : ! this case needs fixing of homo/lfomo/nelec/occupations ...
714 307 : IF (nspin_read > nspin) THEN
715 0 : CPABORT("Reducing nspin is not possible. ")
716 : END IF
717 : END IF
718 :
719 311 : natom_match = (natom_read == natom)
720 :
721 311 : IF (natom_match) THEN ! actually do the read read
722 :
723 : ! Let's make it possible to change the basis set
724 1555 : ALLOCATE (nso_info(nshell_max, nset_max, natom_read))
725 1244 : ALLOCATE (nshell_info(nset_max, natom_read))
726 933 : ALLOCATE (nset_info(natom_read))
727 1244 : ALLOCATE (offset_info(nshell_max, nset_max, natom_read))
728 :
729 311 : IF (nao_read /= nao) THEN
730 : WRITE (cp_logger_get_default_unit_nr(logger), *) &
731 1 : " READ RESTART : WARNING : DIFFERENT # AOs ", nao, nao_read
732 1 : IF (PRESENT(rt_mos)) &
733 0 : CPABORT("To change basis is not possible. ")
734 : END IF
735 :
736 1140 : READ (rst_unit) nset_info
737 2865 : READ (rst_unit) nshell_info
738 6943 : READ (rst_unit) nso_info
739 :
740 311 : i = 1
741 1140 : DO iatom = 1, natom
742 2681 : DO iset = 1, nset_info(iatom)
743 4900 : DO ishell = 1, nshell_info(iset, iatom)
744 2530 : offset_info(ishell, iset, iatom) = i
745 4071 : i = i + nso_info(ishell, iset, iatom)
746 : END DO
747 : END DO
748 : END DO
749 :
750 933 : 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
756 585 : CALL para_env%bcast(natom_match)
757 585 : IF (PRESENT(natom_mismatch)) natom_mismatch = .NOT. natom_match
758 : ! handle natom_match false
759 585 : IF (.NOT. natom_match) THEN
760 0 : IF (PRESENT(natom_mismatch)) THEN
761 : WRITE (cp_logger_get_default_unit_nr(logger), *) &
762 0 : " READ RESTART : WARNING : DIFFERENT natom, returning ", natom, natom_read
763 : RETURN
764 : ELSE
765 0 : CPABORT("Incorrect number of atoms in restart file. ")
766 : END IF
767 : END IF
768 :
769 585 : CALL para_env%bcast(nspin_read)
770 :
771 1755 : ALLOCATE (vecbuffer(1, nao))
772 :
773 1602 : DO ispin = 1, nspin
774 :
775 1017 : nmo = mos(ispin)%nmo
776 1017 : homo = mos(ispin)%homo
777 5340 : mos(ispin)%eigenvalues(:) = 0.0_dp
778 5340 : mos(ispin)%occupation_numbers(:) = 0.0_dp
779 1017 : CALL cp_fm_set_all(mos(ispin)%mo_coeff, 0.0_dp)
780 :
781 1017 : IF (para_env%is_source() .AND. (nmo > 0)) THEN
782 536 : READ (rst_unit) nmo_read, homo_read, lfomo_read, nelectron_read
783 2144 : ALLOCATE (eig_read(nmo_read), occ_read(nmo_read))
784 2749 : eig_read = 0.0_dp
785 2749 : occ_read = 0.0_dp
786 :
787 536 : 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!")
792 536 : 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 7 : "the allocated MOs. The read MO set will be truncated!")
796 :
797 536 : READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read)
798 2725 : mos(ispin)%eigenvalues(1:nmo) = eig_read(1:nmo)
799 2725 : mos(ispin)%occupation_numbers(1:nmo) = occ_read(1:nmo)
800 536 : DEALLOCATE (eig_read, occ_read)
801 :
802 536 : mos(ispin)%homo = homo_read
803 536 : mos(ispin)%lfomo = lfomo_read
804 536 : IF (homo_read > nmo) THEN
805 0 : 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 0 : "the allocated MOs. The read MO set will be truncated and the occupation numbers recalculated!")
809 0 : 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 0 : CPABORT("Number of occupied MOs on restart unit larger than allocated MOs. ")
814 : END IF
815 : END IF
816 : END IF
817 :
818 1017 : CALL para_env%bcast(nmo)
819 1017 : CALL para_env%bcast(mos(ispin)%homo)
820 1017 : CALL para_env%bcast(mos(ispin)%lfomo)
821 1017 : CALL para_env%bcast(mos(ispin)%nelectron)
822 9663 : CALL para_env%bcast(mos(ispin)%eigenvalues)
823 9663 : CALL para_env%bcast(mos(ispin)%occupation_numbers)
824 :
825 1017 : IF (PRESENT(rt_mos)) THEN
826 24 : DO imat = 2*ispin - 1, 2*ispin
827 40 : DO i = 1, nmo
828 16 : IF (para_env%is_source()) THEN
829 168 : READ (rst_unit) vecbuffer
830 : ELSE
831 88 : vecbuffer(1, :) = 0.0_dp
832 : END IF
833 656 : CALL para_env%bcast(vecbuffer)
834 : CALL cp_fm_set_submatrix(rt_mos(imat), &
835 32 : vecbuffer, 1, i, nao, 1, transpose=.TRUE.)
836 : END DO
837 : END DO
838 : ELSE
839 5288 : DO i = 1, nmo
840 4279 : IF (para_env%is_source()) THEN
841 146193 : 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 2185 : irow = 1
845 9774 : DO iatom = 1, natom
846 7589 : NULLIFY (orb_basis_set, dftb_parameter, l, nshell)
847 7589 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
848 : CALL get_qs_kind(qs_kind_set(ikind), &
849 7589 : basis_set=orb_basis_set, dftb_parameter=dftb_parameter)
850 7589 : 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 7541 : l=l)
855 7541 : minbas = .FALSE.
856 48 : ELSEIF (ASSOCIATED(dftb_parameter)) THEN
857 48 : CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
858 48 : nset = 1
859 48 : minbas = .TRUE.
860 : ELSE
861 : ! assume an atom without basis set
862 : ! CPABORT("Unknown basis set type. ")
863 0 : nset = 0
864 : END IF
865 :
866 7589 : use_this = .TRUE.
867 7589 : iset_read = 1
868 35528 : DO iset = 1, nset
869 18165 : ishell_read = 1
870 18165 : IF (minbas) THEN
871 48 : nnshell = lmax + 1
872 : ELSE
873 18117 : nnshell = nshell(iset)
874 : END IF
875 57458 : DO ishell = 1, nnshell
876 31704 : IF (minbas) THEN
877 72 : lshell = ishell - 1
878 : ELSE
879 31632 : lshell = l(ishell, iset)
880 : END IF
881 31704 : 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 31680 : IF (nso(lshell) == nso_info(ishell_read, iset_read, iatom)) THEN
884 31680 : offset_read = offset_info(ishell_read, iset_read, iatom)
885 31680 : ishell_read = ishell_read + 1
886 31680 : IF (ishell_read > nshell_info(iset, iatom)) THEN
887 18161 : ishell_read = 1
888 18161 : iset_read = iset_read + 1
889 : END IF
890 : ELSE
891 : use_this = .FALSE.
892 : END IF
893 : END IF
894 103852 : DO iso = 1, nso(lshell)
895 72148 : IF (use_this) THEN
896 72004 : IF (offset_read - 1 + iso .LT. 1 .OR. offset_read - 1 + iso .GT. nao_read) THEN
897 0 : vecbuffer(1, irow) = 0.0_dp
898 : ELSE
899 72004 : vecbuffer(1, irow) = vecbuffer_read(1, offset_read - 1 + iso)
900 : END IF
901 : ELSE
902 144 : vecbuffer(1, irow) = 0.0_dp
903 : END IF
904 103852 : irow = irow + 1
905 : END DO
906 49869 : use_this = .TRUE.
907 : END DO
908 : END DO
909 : END DO
910 :
911 : ELSE
912 :
913 72764 : vecbuffer(1, :) = 0.0_dp
914 :
915 : END IF
916 :
917 575551 : CALL para_env%bcast(vecbuffer)
918 : CALL cp_fm_set_submatrix(mos(ispin)%mo_coeff, &
919 5288 : vecbuffer, 1, i, nao, 1, transpose=.TRUE.)
920 : END DO
921 : END IF
922 : ! Skip extra MOs if there any
923 1017 : IF (para_env%is_source()) THEN
924 : !ignore nmo = 0
925 539 : IF (nmo > 0) THEN
926 560 : DO i = nmo + 1, nmo_read
927 1504 : READ (rst_unit) vecbuffer_read
928 : END DO
929 : END IF
930 : END IF
931 :
932 1602 : IF (.NOT. PRESENT(rt_mos)) THEN
933 1009 : IF (ispin == 1 .AND. nspin_read < nspin) THEN
934 :
935 0 : mos(ispin + 1)%homo = mos(ispin)%homo
936 0 : mos(ispin + 1)%lfomo = mos(ispin)%lfomo
937 0 : nelectron = mos(ispin)%nelectron
938 0 : IF (my_mult .NE. 1) THEN
939 : CALL cp_abort(__LOCATION__, &
940 0 : "Restarting an LSD calculation from an LDA wfn only works for multiplicity=1 (singlets).")
941 : END IF
942 0 : IF (mos(ispin + 1)%nelectron < 0) THEN
943 0 : CPABORT("LSD: too few electrons for this multiplisity. ")
944 : END IF
945 0 : mos(ispin + 1)%eigenvalues = mos(ispin)%eigenvalues
946 0 : mos(ispin)%occupation_numbers = mos(ispin)%occupation_numbers/2.0_dp
947 0 : mos(ispin + 1)%occupation_numbers = mos(ispin)%occupation_numbers
948 0 : CALL cp_fm_to_fm(mos(ispin)%mo_coeff, mos(ispin + 1)%mo_coeff)
949 0 : EXIT
950 : END IF
951 : END IF
952 : END DO ! ispin
953 :
954 585 : DEALLOCATE (vecbuffer)
955 :
956 585 : IF (para_env%is_source()) THEN
957 311 : DEALLOCATE (vecbuffer_read)
958 311 : DEALLOCATE (offset_info)
959 311 : DEALLOCATE (nso_info)
960 311 : DEALLOCATE (nshell_info)
961 311 : DEALLOCATE (nset_info)
962 : END IF
963 :
964 1170 : 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 8985 : 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 8985 : 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 8985 : 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 8985 : INTEGER, DIMENSION(:), POINTER :: mo_index_range, nshell
1027 8985 : 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 8985 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: mo_eigenvalues, mo_occupation_numbers
1034 8985 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: cmatrix, smatrix
1035 8985 : 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 8985 : NULLIFY (bcgf_symbol)
1042 8985 : NULLIFY (bsgf_symbol)
1043 8985 : NULLIFY (logger)
1044 8985 : NULLIFY (mo_index_range)
1045 8985 : NULLIFY (nshell)
1046 8985 : NULLIFY (mo_coeff)
1047 :
1048 17970 : logger => cp_get_default_logger()
1049 8985 : ionode = logger%para_env%is_source()
1050 8985 : CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVALUES", l_val=print_eigvals)
1051 8985 : CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVECTORS", l_val=print_eigvecs)
1052 8985 : CALL section_vals_val_get(dft_section, "PRINT%MO%OCCUPATION_NUMBERS", l_val=print_occup)
1053 8985 : CALL section_vals_val_get(dft_section, "PRINT%MO%CARTESIAN", l_val=print_cartesian)
1054 8985 : CALL section_vals_val_get(dft_section, "PRINT%MO%MO_INDEX_RANGE", i_vals=mo_index_range)
1055 8985 : CALL section_vals_val_get(dft_section, "PRINT%MO%NDIGITS", i_val=after)
1056 8985 : after = MIN(MAX(after, 1), 16)
1057 :
1058 : ! Do we print the final MO information after SCF convergence is reached (default: no)
1059 8985 : IF (PRESENT(final_mos)) THEN
1060 8977 : my_final = final_mos
1061 : ELSE
1062 : my_final = .FALSE.
1063 : END IF
1064 :
1065 : ! complex MOS for RTP, no eigenvalues
1066 8985 : my_rtp = .FALSE.
1067 8985 : IF (PRESENT(rtp)) THEN
1068 8 : 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 8 : .OR. (sim_step == 1)
1073 : ELSE
1074 : should_output = BTEST(cp_print_key_should_output(logger%iter_info, dft_section, &
1075 9898 : "PRINT%MO"), cp_p_file) .OR. my_final
1076 : END IF
1077 :
1078 8985 : IF ((.NOT. should_output) .OR. (.NOT. (print_eigvals .OR. print_eigvecs .OR. print_occup))) RETURN
1079 :
1080 8062 : IF (my_rtp) THEN
1081 8 : CPASSERT(PRESENT(sim_step))
1082 8 : CPASSERT(PRESENT(cpart))
1083 8 : scf_step = sim_step
1084 8 : IF (cpart == 0) THEN
1085 4 : reim = "IMAG"
1086 : ELSE
1087 4 : reim = "REAL"
1088 : END IF
1089 8 : print_eigvals = .FALSE.
1090 : ELSE
1091 8054 : scf_step = MAX(0, logger%iter_info%iteration(logger%iter_info%n_rlevel) - 1)
1092 : END IF
1093 :
1094 8062 : IF (.NOT. my_final) THEN
1095 6928 : IF (.NOT. my_rtp) THEN
1096 6920 : step_string = " AFTER SCF STEP"
1097 : ELSE
1098 8 : step_string = " AFTER RTP STEP"
1099 : END IF
1100 : END IF
1101 :
1102 8062 : IF (PRESENT(solver_method)) THEN
1103 7908 : my_solver_method = solver_method
1104 : ELSE
1105 : ! Traditional diagonalization is assumed as default solver method
1106 154 : 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 8062 : nmo=nmo)
1118 8062 : IF (PRESENT(umo_set)) THEN
1119 : CALL get_mo_set(mo_set=umo_set, &
1120 : mo_coeff=umo_coeff, &
1121 20 : nmo=numo)
1122 20 : nmo = nmo + numo
1123 : ELSE
1124 8042 : numo = 0
1125 : END IF
1126 24136 : ALLOCATE (mo_eigenvalues(nmo))
1127 58302 : mo_eigenvalues(:) = 0.0_dp
1128 58192 : mo_eigenvalues(1:nmo - numo) = eigenvalues(1:nmo - numo)
1129 16074 : ALLOCATE (mo_occupation_numbers(nmo))
1130 58302 : mo_occupation_numbers(:) = 0.0_dp
1131 58192 : mo_occupation_numbers(1:nmo - numo) = occupation_numbers(1:nmo - numo)
1132 8062 : IF (numo > 0) THEN
1133 : CALL get_mo_set(mo_set=umo_set, &
1134 20 : eigenvalues=eigenvalues)
1135 130 : mo_eigenvalues(nmo - numo + 1:nmo) = eigenvalues(1:numo)
1136 : END IF
1137 :
1138 8062 : IF (print_eigvecs) THEN
1139 25814 : ALLOCATE (smatrix(nao, nmo))
1140 6466 : CALL cp_fm_get_submatrix(mo_coeff, smatrix(1:nao, 1:nmo - numo))
1141 6466 : IF (numo > 0) THEN
1142 14 : CALL cp_fm_get_submatrix(umo_coeff, smatrix(1:nao, nmo - numo + 1:nmo))
1143 : END IF
1144 6466 : IF (.NOT. ionode) THEN
1145 3233 : 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 8062 : extension=".MOLog")
1152 :
1153 8062 : IF (iw > 0) THEN
1154 :
1155 4031 : CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
1156 4031 : CALL get_qs_kind_set(qs_kind_set, ncgf=ncgf, nsgf=nsgf)
1157 :
1158 : ! Definition of the variable formats
1159 :
1160 4031 : fmtstr1 = "(T2,A,21X, ( X,I5, X))"
1161 4031 : fmtstr2 = "(T2,A,21X, (1X,F . ))"
1162 4031 : fmtstr3 = "(T2,A,I5,1X,I5,1X,A,1X,A6, (1X,F . ))"
1163 :
1164 4031 : width = before + after + 3
1165 4031 : ncol = INT(56/width)
1166 :
1167 4031 : right = MAX((after - 2), 1)
1168 4031 : left = width - right - 5
1169 :
1170 4031 : WRITE (UNIT=fmtstr1(11:12), FMT="(I2)") ncol
1171 4031 : WRITE (UNIT=fmtstr1(14:15), FMT="(I2)") left
1172 4031 : WRITE (UNIT=fmtstr1(21:22), FMT="(I2)") right
1173 :
1174 4031 : WRITE (UNIT=fmtstr2(11:12), FMT="(I2)") ncol
1175 4031 : WRITE (UNIT=fmtstr2(18:19), FMT="(I2)") width - 1
1176 4031 : WRITE (UNIT=fmtstr2(21:22), FMT="(I2)") after
1177 :
1178 4031 : WRITE (UNIT=fmtstr3(27:28), FMT="(I2)") ncol
1179 4031 : WRITE (UNIT=fmtstr3(34:35), FMT="(I2)") width - 1
1180 4031 : WRITE (UNIT=fmtstr3(37:38), FMT="(I2)") after
1181 :
1182 4031 : IF (my_final .OR. (my_solver_method == "TD")) THEN
1183 2539 : energy_str = "EIGENVALUES"
1184 2539 : vector_str = "EIGENVECTORS"
1185 : ELSE
1186 1492 : energy_str = "ENERGIES"
1187 1492 : vector_str = "COEFFICIENTS"
1188 : END IF
1189 :
1190 4031 : IF (my_rtp) THEN
1191 4 : energy_str = "ZEROS"
1192 4 : vector_str = TRIM(reim)//" RTP COEFFICIENTS"
1193 : END IF
1194 :
1195 4031 : IF (print_eigvecs) THEN
1196 :
1197 3233 : IF (print_cartesian) THEN
1198 :
1199 85 : orbital_str = "CARTESIAN"
1200 :
1201 340 : ALLOCATE (cmatrix(ncgf, ncgf))
1202 28495 : cmatrix = 0.0_dp
1203 :
1204 : ! Transform spherical MOs to Cartesian MOs
1205 85 : icgf = 1
1206 85 : isgf = 1
1207 271 : DO iatom = 1, natom
1208 186 : NULLIFY (orb_basis_set, dftb_parameter)
1209 186 : 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 186 : dftb_parameter=dftb_parameter)
1213 457 : 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 150 : l=l)
1218 466 : DO iset = 1, nset
1219 944 : DO ishell = 1, nshell(iset)
1220 478 : 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 478 : cmatrix(icgf, 1), ncgf)
1225 478 : icgf = icgf + nco(lshell)
1226 794 : isgf = isgf + nso(lshell)
1227 : END DO
1228 : END DO
1229 36 : ELSE IF (ASSOCIATED(dftb_parameter)) THEN
1230 36 : CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
1231 90 : DO ishell = 1, lmax + 1
1232 54 : 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 54 : cmatrix(icgf, 1), ncgf)
1237 54 : icgf = icgf + nco(lshell)
1238 90 : 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 3148 : orbital_str = "SPHERICAL"
1249 :
1250 : END IF ! print_cartesian
1251 :
1252 : name = TRIM(energy_str)//", OCCUPATION NUMBERS, AND "// &
1253 3233 : TRIM(orbital_str)//" "//TRIM(vector_str)
1254 :
1255 3233 : IF (.NOT. my_final) &
1256 2889 : WRITE (UNIT=name, FMT="(A,1X,I0)") TRIM(name)//step_string, scf_step
1257 :
1258 798 : ELSE IF (print_occup .OR. print_eigvals) THEN
1259 798 : name = TRIM(energy_str)//" AND OCCUPATION NUMBERS"
1260 :
1261 798 : IF (.NOT. my_final) &
1262 575 : WRITE (UNIT=name, FMT="(A,1X,I0)") TRIM(name)//step_string, scf_step
1263 : END IF ! print_eigvecs
1264 :
1265 : ! Print headline
1266 4031 : IF (PRESENT(spin) .AND. (kpoint > 0)) THEN
1267 : WRITE (UNIT=iw, FMT="(/,T2,A,I0)") &
1268 0 : "MO| "//TRIM(spin)//" "//TRIM(name)//" FOR K POINT ", kpoint
1269 : ELSE IF (PRESENT(spin)) THEN
1270 : WRITE (UNIT=iw, FMT="(/,T2,A)") &
1271 324 : "MO| "//TRIM(spin)//" "//TRIM(name)
1272 3707 : ELSE IF (kpoint > 0) THEN
1273 : WRITE (UNIT=iw, FMT="(/,T2,A,I0)") &
1274 101 : "MO| "//TRIM(name)//" FOR K POINT ", kpoint
1275 : ELSE
1276 : WRITE (UNIT=iw, FMT="(/,T2,A)") &
1277 3606 : "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 4031 : (mo_index_range(2) > 0) .AND. &
1283 : (mo_index_range(2) >= mo_index_range(1))) THEN
1284 171 : first_mo = MAX(1, mo_index_range(1))
1285 171 : last_mo = MIN(nmo, mo_index_range(2))
1286 : ELSE
1287 3860 : first_mo = 1
1288 3860 : last_mo = nmo
1289 : END IF
1290 :
1291 4031 : IF (print_eigvecs) THEN
1292 :
1293 : ! Print full MO information
1294 :
1295 6912 : DO icol = first_mo, last_mo, ncol
1296 :
1297 3679 : from = icol
1298 3679 : to = MIN((from + ncol - 1), last_mo)
1299 :
1300 3679 : WRITE (UNIT=iw, FMT="(T2,A)") "MO|"
1301 : WRITE (UNIT=iw, FMT=fmtstr1) &
1302 17555 : "MO|", (jcol, jcol=from, to)
1303 : WRITE (UNIT=iw, FMT=fmtstr2) &
1304 3679 : "MO|", (mo_eigenvalues(jcol), jcol=from, to)
1305 3679 : WRITE (UNIT=iw, FMT="(T2,A)") "MO|"
1306 : WRITE (UNIT=iw, FMT=fmtstr2) &
1307 3679 : "MO|", (mo_occupation_numbers(jcol), jcol=from, to)
1308 3679 : WRITE (UNIT=iw, FMT="(T2,A)") "MO|"
1309 :
1310 3679 : irow = 1
1311 :
1312 14619 : DO iatom = 1, natom
1313 :
1314 7707 : IF (iatom /= 1) WRITE (UNIT=iw, FMT="(T2,A)") "MO|"
1315 :
1316 7707 : NULLIFY (orb_basis_set, dftb_parameter)
1317 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, &
1318 7707 : element_symbol=element_symbol, kind_number=ikind)
1319 : CALL get_qs_kind(qs_kind_set(ikind), &
1320 : basis_set=orb_basis_set, &
1321 7707 : dftb_parameter=dftb_parameter)
1322 :
1323 19093 : IF (print_cartesian) THEN
1324 :
1325 852 : 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 744 : cgf_symbol=bcgf_symbol)
1331 :
1332 744 : icgf = 1
1333 2520 : DO iset = 1, nset
1334 4944 : DO ishell = 1, nshell(iset)
1335 2424 : lshell = l(ishell, iset)
1336 10824 : DO ico = 1, nco(lshell)
1337 : WRITE (UNIT=iw, FMT=fmtstr3) &
1338 6624 : "MO|", irow, iatom, ADJUSTR(element_symbol), bcgf_symbol(icgf), &
1339 13248 : (cmatrix(irow, jcol), jcol=from, to)
1340 6624 : icgf = icgf + 1
1341 9048 : irow = irow + 1
1342 : END DO
1343 : END DO
1344 : END DO
1345 108 : ELSE IF (ASSOCIATED(dftb_parameter)) THEN
1346 108 : CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
1347 108 : icgf = 1
1348 270 : DO ishell = 1, lmax + 1
1349 162 : lshell = ishell - 1
1350 540 : DO ico = 1, nco(lshell)
1351 270 : symbol = cgf_symbol(1, indco(1:3, icgf))
1352 270 : symbol(1:2) = " "
1353 : WRITE (UNIT=iw, FMT=fmtstr3) &
1354 270 : "MO|", irow, iatom, ADJUSTR(element_symbol), symbol, &
1355 540 : (cmatrix(irow, jcol), jcol=from, to)
1356 270 : icgf = icgf + 1
1357 432 : 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 6855 : 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 6855 : sgf_symbol=bsgf_symbol)
1373 6855 : isgf = 1
1374 20015 : DO iset = 1, nset
1375 35573 : DO ishell = 1, nshell(iset)
1376 15558 : lshell = l(ishell, iset)
1377 66194 : DO iso = 1, nso(lshell)
1378 : WRITE (UNIT=iw, FMT=fmtstr3) &
1379 37476 : "MO|", irow, iatom, ADJUSTR(element_symbol), bsgf_symbol(isgf), &
1380 74952 : (smatrix(irow, jcol), jcol=from, to)
1381 37476 : isgf = isgf + 1
1382 53034 : irow = irow + 1
1383 : END DO
1384 : END DO
1385 : END DO
1386 0 : ELSE IF (ASSOCIATED(dftb_parameter)) THEN
1387 0 : CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
1388 0 : isgf = 1
1389 0 : DO ishell = 1, lmax + 1
1390 0 : lshell = ishell - 1
1391 0 : DO iso = 1, nso(lshell)
1392 0 : symbol = sgf_symbol(1, lshell, -lshell + iso - 1)
1393 0 : symbol(1:2) = " "
1394 : WRITE (UNIT=iw, FMT=fmtstr3) &
1395 0 : "MO|", irow, iatom, ADJUSTR(element_symbol), symbol, &
1396 0 : (smatrix(irow, jcol), jcol=from, to)
1397 0 : isgf = isgf + 1
1398 0 : 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 3233 : WRITE (UNIT=iw, FMT="(T2,A)") "MO|"
1413 :
1414 : ! Release work storage
1415 :
1416 3233 : DEALLOCATE (smatrix)
1417 3233 : IF (print_cartesian) THEN
1418 85 : DEALLOCATE (cmatrix)
1419 : END IF
1420 :
1421 798 : ELSE IF (print_occup .OR. print_eigvals) THEN
1422 :
1423 798 : WRITE (UNIT=iw, FMT="(T2,A)") "MO|"
1424 798 : fmtstr4 = "(T2,A,I7,3(1X,F22. ))"
1425 798 : WRITE (UNIT=fmtstr4(19:20), FMT="(I2)") after
1426 798 : IF (my_final .OR. (my_solver_method == "TD")) THEN
1427 : WRITE (UNIT=iw, FMT="(A)") &
1428 798 : " MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation"
1429 : ELSE
1430 : WRITE (UNIT=iw, FMT="(A)") &
1431 0 : " MO| Index Energy [a.u.] Energy [eV] Occupation"
1432 : END IF
1433 11998 : DO imo = first_mo, last_mo
1434 : WRITE (UNIT=iw, FMT=fmtstr4) &
1435 11200 : "MO|", imo, mo_eigenvalues(imo), &
1436 11200 : mo_eigenvalues(imo)*evolt, &
1437 23198 : mo_occupation_numbers(imo)
1438 : END DO
1439 798 : fmtstr5 = "(A,T59,F22. )"
1440 798 : WRITE (UNIT=fmtstr5(12:13), FMT="(I2)") after
1441 : WRITE (UNIT=iw, FMT=fmtstr5) &
1442 798 : " MO| Sum:", accurate_sum(mo_occupation_numbers(:))
1443 :
1444 : END IF ! print_eigvecs
1445 :
1446 4031 : IF (.NOT. my_rtp) THEN
1447 4027 : fmtstr6 = "(A,T18,F17. ,A,T41,F17. ,A)"
1448 4027 : WRITE (UNIT=fmtstr6(12:13), FMT="(I2)") after
1449 4027 : WRITE (UNIT=fmtstr6(25:26), FMT="(I2)") after
1450 : WRITE (UNIT=iw, FMT=fmtstr6) &
1451 4027 : " MO| E(Fermi):", mo_set%mu, " a.u.", mo_set%mu*evolt, " eV"
1452 : END IF
1453 4031 : IF ((homo > 0) .AND. .NOT. my_rtp) THEN
1454 4002 : IF ((mo_occupation_numbers(homo) == maxocc) .AND. (last_mo > homo)) THEN
1455 : gap = mo_eigenvalues(homo + 1) - &
1456 351 : mo_eigenvalues(homo)
1457 : WRITE (UNIT=iw, FMT=fmtstr6) &
1458 351 : " MO| Band gap:", gap, " a.u.", gap*evolt, " eV"
1459 : END IF
1460 : END IF
1461 4031 : WRITE (UNIT=iw, FMT="(A)") ""
1462 :
1463 : END IF ! iw
1464 :
1465 8062 : IF (ALLOCATED(mo_eigenvalues)) DEALLOCATE (mo_eigenvalues)
1466 8062 : IF (ALLOCATED(mo_occupation_numbers)) DEALLOCATE (mo_occupation_numbers)
1467 :
1468 : CALL cp_print_key_finished_output(iw, logger, dft_section, "PRINT%MO", &
1469 8062 : ignore_should_output=should_output)
1470 :
1471 35017 : END SUBROUTINE write_mo_set_to_output_unit
1472 :
1473 : END MODULE qs_mo_io
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