(git:b195825)
xas_restart.F
Go to the documentation of this file.
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 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 ! **************************************************************************************************
20 MODULE xas_restart
21 
22  USE cp_control_types, ONLY: dft_control_type
23  USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
24  USE cp_files, ONLY: close_file,&
25  open_file
26  USE cp_fm_types, ONLY: cp_fm_create,&
27  cp_fm_get_info,&
28  cp_fm_get_submatrix,&
29  cp_fm_release,&
30  cp_fm_set_all,&
31  cp_fm_set_submatrix,&
32  cp_fm_type,&
33  cp_fm_write_unformatted
34  USE cp_log_handling, ONLY: cp_get_default_logger,&
35  cp_logger_type,&
36  cp_to_string
37  USE cp_output_handling, ONLY: cp_p_file,&
38  cp_print_key_finished_output,&
39  cp_print_key_generate_filename,&
40  cp_print_key_should_output,&
41  cp_print_key_unit_nr
42  USE dbcsr_api, ONLY: dbcsr_p_type
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 
83 CONTAINS
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 
532 END MODULE xas_restart
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_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:744
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_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:167
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: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
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_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, 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, rhs)
Get the QUICKSTEP environment.
Definition: qs_environment_types.F:502
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:919
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:397
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:375
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:3381
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