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xas_restart.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Initialize the XAS orbitals for specific core excitations
10!> Either the GS orbitals are used as initial guess, or the
11!> xas mos are read from a previous calculation.
12!> In the latter case, the core-hole potetial should be the same.
13!> \note
14!> The restart with the same core-hole potential should be checked
15!> and a wrong restart should stop the program
16!> \par History
17!> created 09.2006
18!> \author MI (09.2006)
19! **************************************************************************************************
20MODULE xas_restart
21
22 USE cp_control_types, ONLY: dft_control_type
23 USE cp_dbcsr_api, ONLY: dbcsr_p_type
24 USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
25 USE cp_files, ONLY: close_file,&
26 open_file
27 USE cp_fm_types, ONLY: cp_fm_create,&
28 cp_fm_get_info,&
29 cp_fm_get_submatrix,&
30 cp_fm_release,&
31 cp_fm_set_all,&
32 cp_fm_set_submatrix,&
33 cp_fm_type,&
34 cp_fm_write_unformatted
35 USE cp_log_handling, ONLY: cp_get_default_logger,&
36 cp_logger_type,&
37 cp_to_string
38 USE cp_output_handling, ONLY: cp_p_file,&
39 cp_print_key_finished_output,&
40 cp_print_key_generate_filename,&
41 cp_print_key_should_output,&
42 cp_print_key_unit_nr
43 USE input_section_types, ONLY: section_vals_type
44 USE kinds, ONLY: default_path_length,&
45 default_string_length,&
46 dp
47 USE message_passing, ONLY: mp_para_env_type
48 USE parallel_gemm_api, ONLY: parallel_gemm
49 USE particle_types, ONLY: particle_type
50 USE qs_density_matrices, ONLY: calculate_density_matrix
51 USE qs_environment_types, ONLY: get_qs_env,&
52 qs_environment_type
53 USE qs_kind_types, ONLY: qs_kind_type
54 USE qs_ks_types, ONLY: qs_ks_did_change
55 USE qs_mixing_utils, ONLY: mixing_init
56 USE qs_mo_io, ONLY: wfn_restart_file_name,&
57 write_mo_set_low
58 USE qs_mo_occupation, ONLY: set_mo_occupation
59 USE qs_mo_types, ONLY: get_mo_set,&
60 mo_set_type,&
61 set_mo_set
62 USE qs_rho_atom_types, ONLY: rho_atom_type
63 USE qs_rho_methods, ONLY: qs_rho_update_rho
64 USE qs_rho_types, ONLY: qs_rho_get,&
65 qs_rho_type
66 USE qs_scf_types, ONLY: qs_scf_env_type
67 USE scf_control_types, ONLY: scf_control_type
68 USE string_utilities, ONLY: xstring
69 USE xas_env_types, ONLY: get_xas_env,&
70 set_xas_env,&
71 xas_environment_type
72#include "./base/base_uses.f90"
73
74 IMPLICIT NONE
75 PRIVATE
76
77 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xas_restart'
78
79! *** Public subroutines ***
80
81 PUBLIC :: xas_read_restart, xas_write_restart, xas_initialize_rho, find_excited_core_orbital
82
83CONTAINS
84
85! **************************************************************************************************
86!> \brief Set up for reading the restart
87!> corresponding to the excitation of iatom
88!> If the corresponding restart file does not exist
89!> the GS orbitals are used as initial guess
90!> \param xas_env ...
91!> \param xas_section input section for XAS calculations
92!> qs_env:
93!> \param qs_env ...
94!> \param xas_method ...
95!> \param iatom index of the absorbing atom
96!> \param estate index of the core-hole orbital
97!> \param istate counter of excited states per atom
98!> error:
99!> \par History
100!> 09.2006 created [MI]
101!> \author MI
102! **************************************************************************************************
103 SUBROUTINE xas_read_restart(xas_env, xas_section, qs_env, xas_method, iatom, estate, istate)
104
105 TYPE(xas_environment_type), POINTER :: xas_env
106 TYPE(section_vals_type), POINTER :: xas_section
107 TYPE(qs_environment_type), POINTER :: qs_env
108 INTEGER, INTENT(IN) :: xas_method, iatom
109 INTEGER, INTENT(OUT) :: estate
110 INTEGER, INTENT(IN) :: istate
111
112 CHARACTER(LEN=*), PARAMETER :: routinen = 'xas_read_restart'
113
114 CHARACTER(LEN=default_path_length) :: filename
115 INTEGER :: handle, i, ia, ie, ispin, my_spin, nao, nao_read, nelectron, nexc_atoms, &
116 nexc_atoms_read, nexc_search, nexc_search_read, nmo, nmo_read, output_unit, rst_unit, &
117 xas_estate, xas_estate_read, xas_method_read
118 LOGICAL :: file_exists
119 REAL(dp) :: occ_estate, occ_estate_read, &
120 xas_nelectron, xas_nelectron_read
121 REAL(dp), DIMENSION(:), POINTER :: eigenvalues, occupation_numbers
122 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eig_read, occ_read
123 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
124 TYPE(cp_fm_type), POINTER :: mo_coeff
125 TYPE(cp_logger_type), POINTER :: logger
126 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
127 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
128 TYPE(mp_para_env_type), POINTER :: para_env
129
130 CALL timeset(routinen, handle)
131
132 file_exists = .false.
133 rst_unit = -1
134
135 NULLIFY (eigenvalues, matrix_s, mos, occupation_numbers, vecbuffer)
136 NULLIFY (logger)
137 logger => cp_get_default_logger()
138
139 output_unit = cp_print_key_unit_nr(logger, xas_section, &
140 "PRINT%PROGRAM_RUN_INFO", extension=".Log")
141
142 CALL get_qs_env(qs_env=qs_env, para_env=para_env)
143
144 IF (para_env%is_source()) THEN
145 CALL wfn_restart_file_name(filename, file_exists, xas_section, logger, &
146 xas=.true.)
147
148 CALL xstring(filename, ia, ie)
149 filename = filename(ia:ie)//'-at'//trim(adjustl(cp_to_string(iatom)))// &
150 '_st'//trim(adjustl(cp_to_string(istate)))//'.rst'
151
152 INQUIRE (file=filename, exist=file_exists)
153 ! open file
154 IF (file_exists) THEN
155
156 CALL open_file(file_name=trim(filename), &
157 file_action="READ", &
158 file_form="UNFORMATTED", &
159 file_position="REWIND", &
160 file_status="OLD", &
161 unit_number=rst_unit)
162
163 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,T20,A,I5,/)") &
164 "Read restart file for atom ", iatom
165
166 ELSE IF (.NOT. file_exists) THEN
167 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,T10,A,I5,A,/)") &
168 "Restart file for atom ", iatom, &
169 " not available. Initialization done with GS orbitals"
170 END IF
171 END IF
172 CALL para_env%bcast(file_exists)
173
174 CALL get_xas_env(xas_env=xas_env, occ_estate=occ_estate, xas_estate=xas_estate, &
175 xas_nelectron=xas_nelectron, nexc_search=nexc_search, &
176 nexc_atoms=nexc_atoms, spin_channel=my_spin)
177
178 IF (file_exists) THEN
179 CALL get_qs_env(qs_env=qs_env, mos=mos, matrix_s=matrix_s)
180
181 IF (rst_unit > 0) THEN
182 READ (rst_unit) xas_method_read
183 READ (rst_unit) nexc_search_read, nexc_atoms_read, occ_estate_read, xas_nelectron_read
184 READ (rst_unit) xas_estate_read
185
186 IF (xas_method_read /= xas_method) &
187 cpabort("READ XAS RESTART: restart with different XAS method is not possible.")
188 IF (nexc_atoms_read /= nexc_atoms) &
189 CALL cp_abort(__location__, &
190 "READ XAS RESTART: restart with different excited atoms "// &
191 "is not possible. Start instead a new XAS run with the new set of atoms.")
192 END IF
193
194 CALL para_env%bcast(xas_estate_read)
195 CALL set_xas_env(xas_env=xas_env, xas_estate=xas_estate_read)
196 estate = xas_estate_read
197
198 CALL get_mo_set(mo_set=mos(my_spin), nao=nao)
199 ALLOCATE (vecbuffer(1, nao))
200
201 DO ispin = 1, SIZE(mos)
202 CALL get_mo_set(mo_set=mos(ispin), nmo=nmo, eigenvalues=eigenvalues, &
203 occupation_numbers=occupation_numbers, mo_coeff=mo_coeff, nelectron=nelectron)
204 eigenvalues = 0.0_dp
205 occupation_numbers = 0.0_dp
206 CALL cp_fm_set_all(mo_coeff, 0.0_dp)
207 IF (para_env%is_source()) THEN
208 READ (rst_unit) nao_read, nmo_read
209 IF (nao /= nao_read) &
210 cpabort("To change basis is not possible. ")
211 ALLOCATE (eig_read(nmo_read), occ_read(nmo_read))
212 eig_read = 0.0_dp
213 occ_read = 0.0_dp
214 nmo = min(nmo, nmo_read)
215 READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read)
216 eigenvalues(1:nmo) = eig_read(1:nmo)
217 occupation_numbers(1:nmo) = occ_read(1:nmo)
218 IF (nmo_read > nmo) THEN
219 IF (occupation_numbers(nmo) >= epsilon(0.0_dp)) &
220 CALL cp_warn(__location__, &
221 "The number of occupied MOs on the restart unit is larger than "// &
222 "the allocated MOs.")
223
224 END IF
225 DEALLOCATE (eig_read, occ_read)
226 END IF
227 CALL para_env%bcast(eigenvalues)
228 CALL para_env%bcast(occupation_numbers)
229
230 DO i = 1, nmo
231 IF (para_env%is_source()) THEN
232 READ (rst_unit) vecbuffer
233 ELSE
234 vecbuffer(1, :) = 0.0_dp
235 END IF
236 CALL para_env%bcast(vecbuffer)
237 CALL cp_fm_set_submatrix(mo_coeff, &
238 vecbuffer, 1, i, nao, 1, transpose=.true.)
239 END DO
240 ! Skip extra MOs if there any
241 IF (para_env%is_source()) THEN
242 DO i = nmo + 1, nmo_read
243 READ (rst_unit) vecbuffer
244 END DO
245 END IF
246
247 END DO ! ispin
248
249 DEALLOCATE (vecbuffer)
250
251! nspin = SIZE(mos,1)
252! DO ispin = 1,nspin
253! ! ortho so that one can restart for different positions (basis sets?)
254! NULLIFY(mo_coeff)
255! CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff,homo=homo)
256! CALL make_basis_sm(mo_coeff,homo,matrix_s(1)%matrix)
257! END DO
258 END IF !file_exist
259
260 IF (para_env%is_source()) THEN
261 IF (file_exists) CALL close_file(unit_number=rst_unit)
262 END IF
263
264 CALL timestop(handle)
265
266 END SUBROUTINE xas_read_restart
267
268! **************************************************************************************************
269!> \brief ...
270!> \param xas_env ...
271!> \param xas_section ...
272!> \param qs_env ...
273!> \param xas_method ...
274!> \param iatom ...
275!> \param istate ...
276! **************************************************************************************************
277 SUBROUTINE xas_write_restart(xas_env, xas_section, qs_env, xas_method, iatom, istate)
278
279 TYPE(xas_environment_type), POINTER :: xas_env
280 TYPE(section_vals_type), POINTER :: xas_section
281 TYPE(qs_environment_type), POINTER :: qs_env
282 INTEGER, INTENT(IN) :: xas_method, iatom, istate
283
284 CHARACTER(LEN=*), PARAMETER :: routinen = 'xas_write_restart'
285
286 CHARACTER(LEN=default_path_length) :: filename
287 CHARACTER(LEN=default_string_length) :: my_middle
288 INTEGER :: handle, ispin, nao, nexc_atoms, &
289 nexc_search, nmo, output_unit, &
290 rst_unit, xas_estate
291 REAL(dp) :: occ_estate, xas_nelectron
292 REAL(dp), DIMENSION(:), POINTER :: eigenvalues, occupation_numbers
293 TYPE(cp_fm_type), POINTER :: mo_coeff
294 TYPE(cp_logger_type), POINTER :: logger
295 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
296 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
297 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
298 TYPE(section_vals_type), POINTER :: print_key
299
300 CALL timeset(routinen, handle)
301 NULLIFY (mos, logger, print_key, particle_set, qs_kind_set)
302 logger => cp_get_default_logger()
303
304 CALL get_xas_env(xas_env=xas_env, occ_estate=occ_estate, xas_estate=xas_estate, &
305 xas_nelectron=xas_nelectron, nexc_search=nexc_search, nexc_atoms=nexc_atoms)
306
307 IF (btest(cp_print_key_should_output(logger%iter_info, &
308 xas_section, "PRINT%RESTART", used_print_key=print_key), &
309 cp_p_file)) THEN
310
311 output_unit = cp_print_key_unit_nr(logger, xas_section, &
312 "PRINT%PROGRAM_RUN_INFO", extension=".Log")
313
314 CALL get_qs_env(qs_env=qs_env, mos=mos)
315
316 ! Open file
317 rst_unit = -1
318 my_middle = 'at'//trim(adjustl(cp_to_string(iatom)))//'_st'//trim(adjustl(cp_to_string(istate)))
319 rst_unit = cp_print_key_unit_nr(logger, xas_section, "PRINT%RESTART", &
320 extension=".rst", file_status="REPLACE", file_action="WRITE", &
321 file_form="UNFORMATTED", middle_name=trim(my_middle))
322
323 filename = cp_print_key_generate_filename(logger, print_key, &
324 middle_name=trim(my_middle), extension=".rst", &
325 my_local=.false.)
326
327 IF (output_unit > 0) THEN
328 WRITE (unit=output_unit, fmt="(/,T10,A,I5,A,A,/)") &
329 "Xas orbitals for the absorbing atom ", iatom, &
330 " are written in ", trim(filename)
331
332 END IF
333
334 ! Write mos
335 IF (rst_unit > 0) THEN
336 WRITE (rst_unit) xas_method
337 WRITE (rst_unit) nexc_search, nexc_atoms, occ_estate, xas_nelectron
338 WRITE (rst_unit) xas_estate
339 END IF
340 DO ispin = 1, SIZE(mos)
341 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=nmo, &
342 eigenvalues=eigenvalues, occupation_numbers=occupation_numbers)
343 IF ((rst_unit > 0)) THEN
344 WRITE (rst_unit) nao, nmo
345 WRITE (rst_unit) eigenvalues(1:nmo), &
346 occupation_numbers(1:nmo)
347 END IF
348 CALL cp_fm_write_unformatted(mo_coeff, rst_unit)
349 END DO
350
351! Close file
352 CALL cp_print_key_finished_output(rst_unit, logger, xas_section, &
353 "PRINT%RESTART")
354 END IF
355
356 IF (btest(cp_print_key_should_output(logger%iter_info, &
357 xas_section, "PRINT%FULL_RESTART", used_print_key=print_key), &
358 cp_p_file)) THEN
359 rst_unit = cp_print_key_unit_nr(logger, xas_section, "PRINT%FULL_RESTART", &
360 extension="_full.rst", file_status="REPLACE", file_action="WRITE", &
361 file_form="UNFORMATTED", middle_name=trim(my_middle))
362
363 CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, qs_kind_set=qs_kind_set)
364 CALL write_mo_set_low(mos, particle_set=particle_set, &
365 qs_kind_set=qs_kind_set, ires=rst_unit)
366 CALL cp_print_key_finished_output(rst_unit, logger, xas_section, "PRINT%FULL_RESTART")
367
368 END IF
369
370 CALL timestop(handle)
371
372 END SUBROUTINE xas_write_restart
373
374!****f* xas_restart/xas_initialize_rho [1.0] *
375
376! **************************************************************************************************
377!> \brief Once the mos and the occupation numbers are initialized
378!> the electronic density of the excited state can be calclated
379!> \param qs_env ...
380!> \param scf_env ...
381!> \param scf_control ...
382!> \par History
383!> 09-2006 MI created
384!> \author MI
385! **************************************************************************************************
386 SUBROUTINE xas_initialize_rho(qs_env, scf_env, scf_control)
387
388 TYPE(qs_environment_type), POINTER :: qs_env
389 TYPE(qs_scf_env_type), POINTER :: scf_env
390 TYPE(scf_control_type), POINTER :: scf_control
391
392 CHARACTER(LEN=*), PARAMETER :: routinen = 'xas_initialize_rho'
393
394 INTEGER :: handle, ispin, my_spin, nelectron
395 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
396 TYPE(dft_control_type), POINTER :: dft_control
397 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
398 TYPE(mp_para_env_type), POINTER :: para_env
399 TYPE(qs_rho_type), POINTER :: rho
400 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom
401 TYPE(xas_environment_type), POINTER :: xas_env
402
403 CALL timeset(routinen, handle)
404
405 NULLIFY (mos, rho, xas_env, para_env, rho_ao)
406
407 CALL get_qs_env(qs_env, &
408 mos=mos, &
409 rho=rho, &
410 xas_env=xas_env, &
411 para_env=para_env)
412
413 my_spin = xas_env%spin_channel
414 CALL qs_rho_get(rho, rho_ao=rho_ao)
415 DO ispin = 1, SIZE(mos)
416 IF (ispin == my_spin) THEN
417 IF (xas_env%homo_occ == 0) THEN
418 CALL get_mo_set(mos(ispin), nelectron=nelectron)
419 nelectron = nelectron - 1
420 CALL set_mo_set(mos(ispin), nelectron=nelectron)
421 END IF
422 CALL set_mo_occupation(mo_set=qs_env%mos(ispin), smear=scf_control%smear, &
423 xas_env=xas_env)
424 ELSE
425 CALL set_mo_occupation(mo_set=qs_env%mos(ispin), smear=scf_control%smear)
426 END IF
427 CALL calculate_density_matrix(mo_set=mos(ispin), &
428 density_matrix=rho_ao(ispin)%matrix)
429 END DO
430
431 CALL qs_rho_update_rho(rho, qs_env=qs_env)
432 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
433
434 IF (scf_env%mixing_method > 1) THEN
435 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
436 IF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
437 cpabort('TB Code not available')
438 ELSE IF (dft_control%qs_control%semi_empirical) THEN
439 cpabort('SE Code not possible')
440 ELSE
441 CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom)
442 CALL mixing_init(scf_env%mixing_method, rho, scf_env%mixing_store, &
443 para_env, rho_atom=rho_atom)
444 END IF
445 END IF
446
447 CALL timestop(handle)
448
449 END SUBROUTINE xas_initialize_rho
450
451! **************************************************************************************************
452!> \brief Find the index of the core orbital that has been excited by XAS
453!> \param xas_env ...
454!> \param mos ...
455!> \param matrix_s ...
456!> \par History
457!> 03-2010 MI created
458!> \author MI
459! **************************************************************************************************
460
461 SUBROUTINE find_excited_core_orbital(xas_env, mos, matrix_s)
462
463 TYPE(xas_environment_type), POINTER :: xas_env
464 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
465 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
466
467 INTEGER :: i, ic_max, ir_max, m, my_spin, n, nao, &
468 nexc_search, nmo, xas_estate
469 INTEGER, DIMENSION(:), POINTER :: col_indices
470 REAL(dp) :: a_max, b_max, ip_energy, occ_estate
471 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues, occupation_numbers
472 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer, vecbuffer2
473 TYPE(cp_fm_type) :: fm_work
474 TYPE(cp_fm_type), POINTER :: excvec_coeff, excvec_overlap, mo_coeff
475
476 NULLIFY (excvec_coeff, excvec_overlap, mo_coeff)
477 ! Some elements from the xas_env
478 CALL get_xas_env(xas_env=xas_env, excvec_coeff=excvec_coeff, &
479 excvec_overlap=excvec_overlap, nexc_search=nexc_search, &
480 xas_estate=xas_estate, occ_estate=occ_estate, spin_channel=my_spin)
481 cpassert(ASSOCIATED(excvec_overlap))
482
483 CALL get_mo_set(mos(my_spin), mo_coeff=mo_coeff, nao=nao, nmo=nmo, &
484 eigenvalues=eigenvalues, occupation_numbers=occupation_numbers)
485 ALLOCATE (vecbuffer(1, nao))
486 vecbuffer = 0.0_dp
487 ALLOCATE (vecbuffer2(1, nexc_search))
488 vecbuffer2 = 0.0_dp
489
490 ! ** use the maximum overlap criterion to find the index of the excited orbital
491 CALL cp_fm_create(fm_work, mo_coeff%matrix_struct)
492 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, mo_coeff, fm_work, ncol=nmo)
493 CALL parallel_gemm("T", "N", 1, xas_env%nexc_search, nao, 1.0_dp, excvec_coeff, &
494 fm_work, 0.0_dp, excvec_overlap, b_first_col=1)
495 CALL cp_fm_get_info(matrix=excvec_overlap, col_indices=col_indices, &
496 nrow_global=m, ncol_global=n)
497 CALL cp_fm_get_submatrix(excvec_overlap, vecbuffer2, 1, 1, &
498 1, nexc_search, transpose=.false.)
499 CALL cp_fm_release(fm_work)
500
501 b_max = 0.0_dp
502 ic_max = xas_estate
503 DO i = 1, nexc_search
504 a_max = abs(vecbuffer2(1, i))
505 IF (a_max > b_max) THEN
506 ic_max = i
507
508 b_max = a_max
509 END IF
510 END DO
511
512 IF (ic_max /= xas_estate) THEN
513 ir_max = xas_estate
514 xas_estate = ic_max
515 occupation_numbers(xas_estate) = occ_estate
516 occupation_numbers(ir_max) = 1.0_dp
517 END IF
518
519 ! Ionization Potential
520 ip_energy = eigenvalues(xas_estate)
521 CALL set_xas_env(xas_env=xas_env, xas_estate=xas_estate, ip_energy=ip_energy)
522
523 CALL cp_fm_get_submatrix(mo_coeff, vecbuffer, 1, xas_estate, &
524 nao, 1, transpose=.true.)
525 CALL cp_fm_set_submatrix(excvec_coeff, vecbuffer, 1, 1, &
526 nao, 1, transpose=.true.)
527
528 DEALLOCATE (vecbuffer, vecbuffer2)
529
530 END SUBROUTINE find_excited_core_orbital
531
532END MODULE xas_restart
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
qs_density_matrices::calculate_density_matrix
Definition qs_density_matrices.F:58
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:43
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:552
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F: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_files::file_exists
logical function, public file_exists(file_name)
Checks if file exists, considering also the file discovery mechanism.
Definition cp_files.F:501
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:1009
cp_fm_types::cp_fm_write_unformatted
subroutine, public cp_fm_write_unformatted(fm, unit)
...
Definition cp_fm_types.F:2146
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:761
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:528
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:894
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
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_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_generate_filename
character(len=default_path_length) function, public cp_print_key_generate_filename(logger, print_key, middle_name, extension, my_local)
Utility function that returns a unit number to write the print key. Might open a file with a unique f...
Definition cp_output_handling.F:754
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
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
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
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_density_matrices
collects routines that calculate density matrices
Definition qs_density_matrices.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::qs_ks_did_change
subroutine, public qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, potential_changed, full_reset)
tells that some of the things relevant to the ks calculation did change. has to be called when change...
Definition qs_ks_types.F:927
qs_mixing_utils
Definition qs_mixing_utils.F:9
qs_mixing_utils::mixing_init
subroutine, public mixing_init(mixing_method, rho, mixing_store, para_env, rho_atom)
initialiation needed when gspace mixing is used
Definition qs_mixing_utils.F:396
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_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::set_mo_set
subroutine, public set_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, uniform_occupation, kts, mu, flexible_electron_count)
Set the components of a MO set data structure.
Definition qs_mo_types.F:452
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
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition qs_rho_methods.F:377
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::xstring
elemental subroutine, public xstring(string, ia, ib)
...
Definition string_utilities.F:3382
xas_env_types
define create destroy get and put information in xas_env to calculate the x-ray absorption spectra
Definition xas_env_types.F:15
xas_env_types::set_xas_env
subroutine, public set_xas_env(xas_env, nexc_search, spin_channel, nexc_atoms, nvirtual, nvirtual2, ip_energy, occ_estate, qs_loc_env, xas_estate, xas_nelectron, homo_occ, scf_env, scf_control)
...
Definition xas_env_types.F:243
xas_env_types::get_xas_env
subroutine, public get_xas_env(xas_env, exc_state, nao, nvirtual, nvirtual2, centers_wfn, atom_of_state, exc_atoms, nexc_states, type_of_state, mykind_of_atom, mykind_of_kind, state_of_atom, spectrum, groundstate_coeff, ostrength_sm, dip_fm_set, excvec_coeff, excvec_overlap, unoccupied_orbs, unoccupied_evals, unoccupied_max_iter, unoccupied_eps, all_vectors, all_evals, my_gto_basis, qs_loc_env, stogto_overlap, occ_estate, xas_nelectron, xas_estate, nexc_atoms, nexc_search, spin_channel, scf_env, scf_control)
...
Definition xas_env_types.F:154
xas_restart
Initialize the XAS orbitals for specific core excitations Either the GS orbitals are used as initial ...
Definition xas_restart.F:20
xas_restart::xas_initialize_rho
subroutine, public xas_initialize_rho(qs_env, scf_env, scf_control)
Once the mos and the occupation numbers are initialized the electronic density of the excited state c...
Definition xas_restart.F:387
xas_restart::xas_read_restart
subroutine, public xas_read_restart(xas_env, xas_section, qs_env, xas_method, iatom, estate, istate)
Set up for reading the restart corresponding to the excitation of iatom If the corresponding restart ...
Definition xas_restart.F:104
xas_restart::xas_write_restart
subroutine, public xas_write_restart(xas_env, xas_section, qs_env, xas_method, iatom, istate)
...
Definition xas_restart.F:278
xas_restart::find_excited_core_orbital
subroutine, public find_excited_core_orbital(xas_env, mos, matrix_s)
Find the index of the core orbital that has been excited by XAS.
Definition xas_restart.F:462
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
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
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97
scf_control_types::scf_control_type
Definition scf_control_types.F:124
xas_env_types::xas_environment_type
Definition xas_env_types.F:69