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 Routines needed for EMD
10 : !> \author Florian Schiffmann (02.09)
11 : ! **************************************************************************************************
12 :
13 : MODULE rt_propagation_utils
14 : USE atomic_kind_types, ONLY: atomic_kind_type
15 : USE cell_types, ONLY: cell_type
16 : USE cp_blacs_env, ONLY: cp_blacs_env_type
17 : USE cp_control_types, ONLY: dft_control_type,&
18 : rtp_control_type
19 : USE cp_dbcsr_api, ONLY: &
20 : dbcsr_add, dbcsr_binary_read, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, &
21 : dbcsr_desymmetrize, dbcsr_distribution_type, dbcsr_filter, dbcsr_get_info, &
22 : dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
23 : dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type
24 : USE cp_dbcsr_contrib, ONLY: dbcsr_checksum
25 : USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,&
26 : dbcsr_deallocate_matrix_set
27 : USE cp_files, ONLY: close_file,&
28 : file_exists,&
29 : open_file
30 : USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale
31 : USE cp_fm_types, ONLY: cp_fm_create,&
32 : cp_fm_get_info,&
33 : cp_fm_release,&
34 : cp_fm_set_all,&
35 : cp_fm_to_fm,&
36 : cp_fm_type
37 : USE cp_log_handling, ONLY: cp_get_default_logger,&
38 : cp_logger_get_default_io_unit,&
39 : cp_logger_get_default_unit_nr,&
40 : cp_logger_type
41 : USE cp_output_handling, ONLY: cp_p_file,&
42 : cp_print_key_finished_output,&
43 : cp_print_key_generate_filename,&
44 : cp_print_key_should_output,&
45 : cp_print_key_unit_nr
46 : USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
47 : USE efield_utils, ONLY: make_field
48 : USE input_constants, ONLY: use_restart_wfn,&
49 : use_rt_restart
50 : USE input_section_types, ONLY: section_get_ival,&
51 : section_get_ivals,&
52 : section_get_lval,&
53 : section_vals_get,&
54 : section_vals_get_subs_vals,&
55 : section_vals_type,&
56 : section_vals_val_get
57 : USE kinds, ONLY: default_path_length,&
58 : default_string_length,&
59 : dp
60 : USE mathconstants, ONLY: zero
61 : USE memory_utilities, ONLY: reallocate
62 : USE message_passing, ONLY: mp_para_env_type
63 : USE orbital_pointers, ONLY: ncoset
64 : USE particle_list_types, ONLY: particle_list_type
65 : USE particle_types, ONLY: particle_type
66 : USE physcon, ONLY: femtoseconds
67 : USE pw_env_types, ONLY: pw_env_get,&
68 : pw_env_type
69 : USE pw_methods, ONLY: pw_multiply,&
70 : pw_zero
71 : USE pw_pool_types, ONLY: pw_pool_p_type,&
72 : pw_pool_type
73 : USE pw_types, ONLY: pw_c1d_gs_type,&
74 : pw_r3d_rs_type
75 : USE qs_collocate_density, ONLY: calculate_wavefunction
76 : USE qs_density_matrices, ONLY: calculate_density_matrix
77 : USE qs_dftb_matrices, ONLY: build_dftb_overlap
78 : USE qs_environment_types, ONLY: get_qs_env,&
79 : qs_environment_type
80 : USE qs_kind_types, ONLY: qs_kind_type
81 : USE qs_ks_types, ONLY: qs_ks_did_change,&
82 : qs_ks_env_type
83 : USE qs_mo_io, ONLY: read_mo_set_from_restart,&
84 : read_rt_mos_from_restart,&
85 : write_mo_set_to_output_unit
86 : USE qs_mo_types, ONLY: allocate_mo_set,&
87 : deallocate_mo_set,&
88 : get_mo_set,&
89 : init_mo_set,&
90 : mo_set_type
91 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
92 : USE qs_overlap, ONLY: build_overlap_matrix
93 : USE qs_rho_methods, ONLY: qs_rho_update_rho
94 : USE qs_rho_types, ONLY: qs_rho_get,&
95 : qs_rho_set,&
96 : qs_rho_type
97 : USE qs_scf_wfn_mix, ONLY: wfn_mix
98 : USE qs_subsys_types, ONLY: qs_subsys_get,&
99 : qs_subsys_type
100 : USE rt_propagation_types, ONLY: get_rtp,&
101 : rt_prop_type
102 : #include "../base/base_uses.f90"
103 :
104 : IMPLICIT NONE
105 : PRIVATE
106 :
107 : PUBLIC :: get_restart_wfn, &
108 : calc_S_derivs, &
109 : calc_update_rho, &
110 : calc_update_rho_sparse, &
111 : calculate_P_imaginary, &
112 : write_rtp_mos_to_output_unit, &
113 : write_rtp_mo_cubes, &
114 : warn_section_unused, &
115 : read_moments, &
116 : recalculate_fields
117 :
118 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rt_propagation_utils'
119 :
120 : CONTAINS
121 :
122 : ! **************************************************************************************************
123 : !> \brief Calculates dS/dR respectily the velocity weighted derivatves
124 : !> only needed for ehrenfest MD.
125 : !>
126 : !> \param qs_env the qs environment
127 : !> \par History
128 : !> 02.2009 created [Manuel Guidon]
129 : !> 02.2014 switched to dbcsr matrices [Samuel Andermatt]
130 : !> \author Florian Schiffmann
131 : ! **************************************************************************************************
132 1216 : SUBROUTINE calc_S_derivs(qs_env)
133 : TYPE(qs_environment_type), POINTER :: qs_env
134 :
135 : CHARACTER(LEN=*), PARAMETER :: routineN = 'calc_S_derivs'
136 : REAL(KIND=dp), PARAMETER :: one = 1.0_dp, zero = 0.0_dp
137 :
138 : INTEGER :: col_atom, handle, i, j, m, maxder, n, &
139 : nder, row_atom
140 : INTEGER, DIMENSION(6, 2) :: c_map_mat
141 : LOGICAL :: return_s_derivatives
142 1216 : REAL(dp), DIMENSION(:, :), POINTER :: block_values
143 : TYPE(dbcsr_iterator_type) :: iter
144 1216 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: C_mat, S_der, s_derivs
145 : TYPE(dbcsr_type), POINTER :: B_mat, tmp_mat, tmp_mat2
146 : TYPE(dft_control_type), POINTER :: dft_control
147 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
148 1216 : POINTER :: sab_orb
149 1216 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
150 : TYPE(qs_ks_env_type), POINTER :: ks_env
151 : TYPE(rt_prop_type), POINTER :: rtp
152 :
153 1216 : CALL timeset(routineN, handle)
154 :
155 1216 : return_s_derivatives = .TRUE.
156 :
157 1216 : NULLIFY (particle_set)
158 1216 : NULLIFY (rtp)
159 1216 : NULLIFY (s_derivs)
160 1216 : NULLIFY (dft_control)
161 1216 : NULLIFY (ks_env)
162 :
163 : CALL get_qs_env(qs_env=qs_env, &
164 : rtp=rtp, &
165 : particle_set=particle_set, &
166 : sab_orb=sab_orb, &
167 : dft_control=dft_control, &
168 1216 : ks_env=ks_env)
169 :
170 1216 : CALL get_rtp(rtp=rtp, B_mat=B_mat, C_mat=C_mat, S_der=S_der)
171 :
172 1216 : nder = 2
173 1216 : maxder = ncoset(nder)
174 :
175 : NULLIFY (tmp_mat)
176 1216 : ALLOCATE (tmp_mat)
177 1216 : CALL dbcsr_create(tmp_mat, template=S_der(1)%matrix, matrix_type="N")
178 :
179 1216 : IF (rtp%iter < 2) THEN
180 : ! calculate the overlap derivative matrices
181 342 : IF (dft_control%qs_control%dftb) THEN
182 84 : CALL build_dftb_overlap(qs_env, nder, s_derivs)
183 : ELSE
184 : CALL build_overlap_matrix(ks_env, nderivative=nder, matrix_s=s_derivs, &
185 258 : basis_type_a="ORB", basis_type_b="ORB", sab_nl=sab_orb)
186 : END IF
187 :
188 : NULLIFY (tmp_mat2)
189 342 : ALLOCATE (tmp_mat2)
190 342 : CALL dbcsr_create(tmp_mat2, template=S_der(1)%matrix, matrix_type="S")
191 3420 : DO m = 1, 9
192 3078 : CALL dbcsr_copy(tmp_mat2, s_derivs(m + 1)%matrix)
193 3078 : CALL dbcsr_desymmetrize(tmp_mat2, S_der(m)%matrix)
194 3078 : CALL dbcsr_scale(S_der(m)%matrix, -one)
195 3078 : CALL dbcsr_filter(S_der(m)%matrix, rtp%filter_eps)
196 : !The diagonal should be zero
197 3078 : CALL dbcsr_iterator_start(iter, S_der(m)%matrix)
198 15038 : DO WHILE (dbcsr_iterator_blocks_left(iter))
199 11960 : CALL dbcsr_iterator_next_block(iter, row_atom, col_atom, block_values)
200 187460 : IF (row_atom == col_atom) block_values = 0.0_dp
201 : END DO
202 6498 : CALL dbcsr_iterator_stop(iter)
203 : END DO
204 342 : CALL dbcsr_deallocate_matrix_set(s_derivs)
205 342 : CALL dbcsr_deallocate_matrix(tmp_mat2)
206 : END IF
207 :
208 : !calculate scalar product v(Rb)*<alpha|d/dRb beta> (B_mat), and store the first derivatives
209 :
210 1216 : CALL dbcsr_set(B_mat, zero)
211 4864 : DO m = 1, 3
212 3648 : CALL dbcsr_copy(tmp_mat, S_der(m)%matrix)
213 3648 : CALL dbcsr_iterator_start(iter, tmp_mat)
214 18733 : DO WHILE (dbcsr_iterator_blocks_left(iter))
215 15085 : CALL dbcsr_iterator_next_block(iter, row_atom, col_atom, block_values)
216 219025 : IF (row_atom == col_atom) block_values = 0.0_dp
217 458487 : block_values = block_values*particle_set(col_atom)%v(m)
218 : END DO
219 3648 : CALL dbcsr_iterator_stop(iter)
220 8512 : CALL dbcsr_add(B_mat, tmp_mat, one, one)
221 : END DO
222 1216 : CALL dbcsr_filter(B_mat, rtp%filter_eps)
223 : !calculate C matrix: v(Rb)*<d/dRa alpha| d/dRb beta>
224 :
225 1216 : c_map_mat = 0
226 1216 : n = 0
227 4864 : DO j = 1, 3
228 12160 : DO m = j, 3
229 7296 : n = n + 1
230 7296 : c_map_mat(n, 1) = j
231 7296 : IF (m == j) CYCLE
232 10944 : c_map_mat(n, 2) = m
233 : END DO
234 : END DO
235 :
236 4864 : DO i = 1, 3
237 4864 : CALL dbcsr_set(C_mat(i)%matrix, zero)
238 : END DO
239 8512 : DO m = 1, 6
240 7296 : CALL dbcsr_copy(tmp_mat, S_der(m + 3)%matrix)
241 23104 : DO j = 1, 2
242 14592 : IF (c_map_mat(m, j) == 0) CYCLE
243 21888 : CALL dbcsr_add(C_mat(c_map_mat(m, j))%matrix, tmp_mat, one, one)
244 : END DO
245 : END DO
246 :
247 4864 : DO m = 1, 3
248 3648 : CALL dbcsr_iterator_start(iter, C_mat(m)%matrix)
249 17683 : DO WHILE (dbcsr_iterator_blocks_left(iter))
250 14035 : CALL dbcsr_iterator_next_block(iter, row_atom, col_atom, block_values)
251 451536 : block_values = block_values*particle_set(row_atom)%v(m)
252 : END DO
253 3648 : CALL dbcsr_iterator_stop(iter)
254 8512 : CALL dbcsr_filter(C_mat(m)%matrix, rtp%filter_eps)
255 : END DO
256 :
257 1216 : CALL dbcsr_deallocate_matrix(tmp_mat)
258 1216 : CALL timestop(handle)
259 1216 : END SUBROUTINE calc_S_derivs
260 :
261 : ! **************************************************************************************************
262 : !> \brief reads the restart file. At the moment only SCF (means only real)
263 : !> \param qs_env ...
264 : !> \author Florian Schiffmann (02.09)
265 : ! **************************************************************************************************
266 :
267 36 : SUBROUTINE get_restart_wfn(qs_env)
268 : TYPE(qs_environment_type), POINTER :: qs_env
269 :
270 : CHARACTER(LEN=default_path_length) :: file_name, project_name
271 : INTEGER :: i, id_nr, im, ispin, ncol, nspin, &
272 : output_unit, re, unit_nr
273 : REAL(KIND=dp) :: alpha, cs_pos
274 36 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
275 : TYPE(cp_fm_type) :: mos_occ
276 36 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_old
277 : TYPE(cp_logger_type), POINTER :: logger
278 : TYPE(dbcsr_distribution_type) :: dist
279 36 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv, rho_new, rho_old
280 : TYPE(dft_control_type), POINTER :: dft_control
281 36 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
282 : TYPE(mp_para_env_type), POINTER :: para_env
283 36 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
284 36 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
285 : TYPE(qs_rho_type), POINTER :: rho_struct
286 : TYPE(rt_prop_type), POINTER :: rtp
287 : TYPE(section_vals_type), POINTER :: dft_section, input
288 :
289 36 : NULLIFY (atomic_kind_set, qs_kind_set, mo_array, particle_set, rho_struct, para_env)
290 :
291 : CALL get_qs_env(qs_env, &
292 : qs_kind_set=qs_kind_set, &
293 : atomic_kind_set=atomic_kind_set, &
294 : particle_set=particle_set, &
295 : mos=mo_array, &
296 : input=input, &
297 : rtp=rtp, &
298 : dft_control=dft_control, &
299 : rho=rho_struct, &
300 36 : para_env=para_env)
301 36 : logger => cp_get_default_logger()
302 36 : output_unit = cp_logger_get_default_io_unit(logger)
303 :
304 36 : IF (logger%para_env%is_source()) THEN
305 18 : unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
306 : ELSE
307 : unit_nr = -1
308 : END IF
309 :
310 36 : id_nr = 0
311 36 : nspin = SIZE(mo_array)
312 36 : CALL qs_rho_get(rho_struct, rho_ao=p_rmpv)
313 36 : dft_section => section_vals_get_subs_vals(input, "DFT")
314 62 : SELECT CASE (dft_control%rtp_control%initial_wfn)
315 : CASE (use_restart_wfn)
316 : CALL read_mo_set_from_restart(mo_array, qs_kind_set, particle_set, para_env, &
317 : id_nr=id_nr, multiplicity=dft_control%multiplicity, &
318 26 : dft_section=dft_section)
319 26 : CALL set_uniform_occupation_mo_array(mo_array, nspin)
320 :
321 26 : IF (dft_control%rtp_control%apply_wfn_mix_init_restart) &
322 : CALL wfn_mix(mo_array, particle_set, dft_section, qs_kind_set, para_env, output_unit, &
323 4 : for_rtp=.TRUE.)
324 :
325 70 : DO ispin = 1, nspin
326 70 : CALL calculate_density_matrix(mo_array(ispin), p_rmpv(ispin)%matrix)
327 : END DO
328 26 : IF (rtp%linear_scaling) THEN
329 14 : CALL get_rtp(rtp=rtp, rho_old=rho_old, rho_new=rho_new)
330 34 : DO ispin = 1, nspin
331 20 : re = 2*ispin - 1
332 20 : im = 2*ispin
333 20 : CALL cp_fm_get_info(mo_array(ispin)%mo_coeff, ncol_global=ncol)
334 : CALL cp_fm_create(mos_occ, &
335 : matrix_struct=mo_array(ispin)%mo_coeff%matrix_struct, &
336 20 : name="mos_occ")
337 20 : CALL cp_fm_to_fm(mo_array(ispin)%mo_coeff, mos_occ)
338 20 : IF (mo_array(ispin)%uniform_occupation) THEN
339 16 : alpha = 3.0_dp - REAL(nspin, dp)
340 78 : CALL cp_fm_column_scale(mos_occ, mo_array(ispin)%occupation_numbers/alpha)
341 : CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_old(re)%matrix, &
342 : matrix_v=mos_occ, &
343 : ncol=ncol, &
344 16 : alpha=alpha, keep_sparsity=.FALSE.)
345 : ELSE
346 4 : alpha = 1.0_dp
347 88 : CALL cp_fm_column_scale(mos_occ, mo_array(ispin)%occupation_numbers/alpha)
348 : CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_old(re)%matrix, &
349 : matrix_v=mo_array(ispin)%mo_coeff, &
350 : matrix_g=mos_occ, &
351 : ncol=ncol, &
352 4 : alpha=alpha, keep_sparsity=.FALSE.)
353 : END IF
354 20 : CALL dbcsr_filter(rho_old(re)%matrix, rtp%filter_eps)
355 20 : CALL dbcsr_copy(rho_new(re)%matrix, rho_old(re)%matrix)
356 54 : CALL cp_fm_release(mos_occ)
357 : END DO
358 14 : CALL calc_update_rho_sparse(qs_env)
359 : ELSE
360 12 : CALL get_rtp(rtp=rtp, mos_old=mos_old)
361 36 : DO i = 1, SIZE(qs_env%mos)
362 24 : CALL cp_fm_to_fm(mo_array(i)%mo_coeff, mos_old(2*i - 1))
363 36 : CALL cp_fm_set_all(mos_old(2*i), zero, zero)
364 : END DO
365 : END IF
366 : CASE (use_rt_restart)
367 36 : IF (rtp%linear_scaling) THEN
368 2 : CALL get_rtp(rtp=rtp, rho_old=rho_old, rho_new=rho_new)
369 2 : project_name = logger%iter_info%project_name
370 4 : DO ispin = 1, nspin
371 2 : re = 2*ispin - 1
372 2 : im = 2*ispin
373 2 : WRITE (file_name, '(A,I0,A)') TRIM(project_name)//"_LS_DM_SPIN_RE", ispin, "_RESTART.dm"
374 2 : CALL dbcsr_get_info(rho_old(re)%matrix, distribution=dist)
375 2 : CALL dbcsr_binary_read(file_name, distribution=dist, matrix_new=rho_old(re)%matrix)
376 2 : cs_pos = dbcsr_checksum(rho_old(re)%matrix, pos=.TRUE.)
377 2 : IF (unit_nr > 0) THEN
378 1 : WRITE (unit_nr, '(T2,A,E20.8)') "Read restart DM "//TRIM(file_name)//" with checksum: ", cs_pos
379 : END IF
380 2 : WRITE (file_name, '(A,I0,A)') TRIM(project_name)//"_LS_DM_SPIN_IM", ispin, "_RESTART.dm"
381 2 : CALL dbcsr_get_info(rho_old(im)%matrix, distribution=dist)
382 2 : CALL dbcsr_binary_read(file_name, distribution=dist, matrix_new=rho_old(im)%matrix)
383 2 : cs_pos = dbcsr_checksum(rho_old(im)%matrix, pos=.TRUE.)
384 8 : IF (unit_nr > 0) THEN
385 1 : WRITE (unit_nr, '(T2,A,E20.8)') "Read restart DM "//TRIM(file_name)//" with checksum: ", cs_pos
386 : END IF
387 : END DO
388 6 : DO i = 1, SIZE(rho_new)
389 6 : CALL dbcsr_copy(rho_new(i)%matrix, rho_old(i)%matrix)
390 : END DO
391 2 : CALL calc_update_rho_sparse(qs_env)
392 : ELSE
393 8 : CALL get_rtp(rtp=rtp, mos_old=mos_old)
394 : CALL read_rt_mos_from_restart(mo_array, mos_old, qs_kind_set, particle_set, para_env, &
395 8 : id_nr, dft_control%multiplicity, dft_section)
396 8 : CALL set_uniform_occupation_mo_array(mo_array, nspin)
397 16 : DO ispin = 1, nspin
398 : CALL calculate_density_matrix(mo_array(ispin), &
399 16 : p_rmpv(ispin)%matrix)
400 : END DO
401 : END IF
402 : END SELECT
403 :
404 36 : END SUBROUTINE get_restart_wfn
405 :
406 : ! **************************************************************************************************
407 : !> \brief Set mo_array(ispin)%uniform_occupation after a restart
408 : !> \param mo_array ...
409 : !> \param nspin ...
410 : !> \author Guillaume Le Breton (03.23)
411 : ! **************************************************************************************************
412 :
413 34 : SUBROUTINE set_uniform_occupation_mo_array(mo_array, nspin)
414 :
415 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
416 : INTEGER :: nspin
417 :
418 : INTEGER :: ispin, mo
419 : LOGICAL :: is_uniform
420 :
421 86 : DO ispin = 1, nspin
422 52 : is_uniform = .TRUE.
423 274 : DO mo = 1, mo_array(ispin)%nmo
424 : IF (mo_array(ispin)%occupation_numbers(mo) /= 0.0 .AND. &
425 222 : mo_array(ispin)%occupation_numbers(mo) /= 1.0 .AND. &
426 : mo_array(ispin)%occupation_numbers(mo) /= 2.0) &
427 100 : is_uniform = .FALSE.
428 : END DO
429 86 : mo_array(ispin)%uniform_occupation = is_uniform
430 : END DO
431 :
432 34 : END SUBROUTINE set_uniform_occupation_mo_array
433 :
434 : ! **************************************************************************************************
435 : !> \brief calculates the density from the complex MOs and passes the density to
436 : !> qs_env.
437 : !> \param qs_env ...
438 : !> \author Florian Schiffmann (02.09)
439 : ! **************************************************************************************************
440 :
441 2018 : SUBROUTINE calc_update_rho(qs_env)
442 :
443 : TYPE(qs_environment_type), POINTER :: qs_env
444 :
445 : CHARACTER(len=*), PARAMETER :: routineN = 'calc_update_rho'
446 : REAL(KIND=dp), PARAMETER :: one = 1.0_dp, zero = 0.0_dp
447 :
448 : INTEGER :: handle, i, im, ncol, re
449 : REAL(KIND=dp) :: alpha
450 : TYPE(cp_fm_type) :: mos_occ
451 2018 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_new
452 2018 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao, rho_ao_im
453 2018 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
454 : TYPE(qs_ks_env_type), POINTER :: ks_env
455 : TYPE(qs_rho_type), POINTER :: rho
456 : TYPE(rt_prop_type), POINTER :: rtp
457 :
458 2018 : CALL timeset(routineN, handle)
459 :
460 2018 : NULLIFY (rho, ks_env, mos_new, rtp)
461 : CALL get_qs_env(qs_env, &
462 : ks_env=ks_env, &
463 : rho=rho, &
464 : rtp=rtp, &
465 2018 : mos=mos)
466 2018 : CALL get_rtp(rtp=rtp, mos_new=mos_new)
467 2018 : CALL qs_rho_get(rho_struct=rho, rho_ao=rho_ao)
468 4580 : DO i = 1, SIZE(mos_new)/2
469 2562 : re = 2*i - 1; im = 2*i
470 2562 : CALL dbcsr_set(rho_ao(i)%matrix, zero)
471 2562 : CALL cp_fm_get_info(mos_new(re), ncol_global=ncol)
472 : CALL cp_fm_create(mos_occ, &
473 : matrix_struct=mos(i)%mo_coeff%matrix_struct, &
474 2562 : name="mos_occ")
475 2562 : CALL cp_fm_to_fm(mos_new(re), mos_occ)
476 2562 : IF (mos(i)%uniform_occupation) THEN
477 2462 : alpha = 3*one - REAL(SIZE(mos_new)/2, dp)
478 10286 : CALL cp_fm_column_scale(mos_occ, mos(i)%occupation_numbers/alpha)
479 : CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_ao(i)%matrix, &
480 : matrix_v=mos_occ, &
481 : ncol=ncol, &
482 2462 : alpha=alpha)
483 : ELSE
484 100 : alpha = 1.0_dp
485 660 : CALL cp_fm_column_scale(mos_occ, mos(i)%occupation_numbers/alpha)
486 : CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_ao(i)%matrix, &
487 : matrix_v=mos_new(re), &
488 : matrix_g=mos_occ, &
489 : ncol=ncol, &
490 100 : alpha=alpha)
491 : END IF
492 :
493 : ! It is actually complex conjugate but i*i=-1 therefore it must be added
494 2562 : CALL cp_fm_to_fm(mos_new(im), mos_occ)
495 2562 : IF (mos(i)%uniform_occupation) THEN
496 2462 : alpha = 3*one - REAL(SIZE(mos_new)/2, dp)
497 10286 : CALL cp_fm_column_scale(mos_occ, mos(i)%occupation_numbers/alpha)
498 : CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_ao(i)%matrix, &
499 : matrix_v=mos_occ, &
500 : ncol=ncol, &
501 2462 : alpha=alpha)
502 : ELSE
503 100 : alpha = 1.0_dp
504 660 : CALL cp_fm_column_scale(mos_occ, mos(i)%occupation_numbers/alpha)
505 : CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_ao(i)%matrix, &
506 : matrix_v=mos_new(im), &
507 : matrix_g=mos_occ, &
508 : ncol=ncol, &
509 100 : alpha=alpha)
510 : END IF
511 7142 : CALL cp_fm_release(mos_occ)
512 : END DO
513 2018 : CALL qs_rho_update_rho(rho, qs_env)
514 :
515 2018 : IF (rtp%track_imag_density) THEN
516 1358 : CALL qs_rho_get(rho_struct=rho, rho_ao_im=rho_ao_im)
517 1358 : CALL calculate_P_imaginary(qs_env, rtp, rho_ao_im, keep_sparsity=.TRUE.)
518 1358 : CALL qs_rho_set(rho, rho_ao_im=rho_ao_im)
519 : END IF
520 :
521 2018 : CALL qs_ks_did_change(ks_env, rho_changed=.TRUE.)
522 :
523 2018 : CALL timestop(handle)
524 :
525 2018 : END SUBROUTINE calc_update_rho
526 :
527 : ! **************************************************************************************************
528 : !> \brief Copies the density matrix back into the qs_env%rho%rho_ao
529 : !> \param qs_env ...
530 : !> \author Samuel Andermatt (3.14)
531 : ! **************************************************************************************************
532 :
533 1254 : SUBROUTINE calc_update_rho_sparse(qs_env)
534 :
535 : TYPE(qs_environment_type), POINTER :: qs_env
536 :
537 : CHARACTER(len=*), PARAMETER :: routineN = 'calc_update_rho_sparse'
538 : REAL(KIND=dp), PARAMETER :: zero = 0.0_dp
539 :
540 : INTEGER :: handle, ispin
541 1254 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao, rho_ao_im, rho_new
542 : TYPE(dft_control_type), POINTER :: dft_control
543 : TYPE(qs_ks_env_type), POINTER :: ks_env
544 : TYPE(qs_rho_type), POINTER :: rho
545 : TYPE(rt_prop_type), POINTER :: rtp
546 : TYPE(rtp_control_type), POINTER :: rtp_control
547 :
548 1254 : NULLIFY (rho, ks_env, rtp, dft_control)
549 1254 : CALL timeset(routineN, handle)
550 : CALL get_qs_env(qs_env, &
551 : ks_env=ks_env, &
552 : rho=rho, &
553 : rtp=rtp, &
554 1254 : dft_control=dft_control)
555 1254 : rtp_control => dft_control%rtp_control
556 1254 : CALL get_rtp(rtp=rtp, rho_new=rho_new)
557 1254 : CALL qs_rho_get(rho_struct=rho, rho_ao=rho_ao)
558 1254 : IF (rtp%track_imag_density) CALL qs_rho_get(rho_struct=rho, rho_ao_im=rho_ao_im)
559 2926 : DO ispin = 1, SIZE(rho_ao)
560 1672 : CALL dbcsr_set(rho_ao(ispin)%matrix, zero)
561 1672 : CALL dbcsr_copy(rho_ao(ispin)%matrix, rho_new(ispin*2 - 1)%matrix, keep_sparsity=.TRUE.)
562 2926 : IF (rtp%track_imag_density) THEN
563 482 : CALL dbcsr_copy(rho_ao_im(ispin)%matrix, rho_new(ispin*2)%matrix, keep_sparsity=.TRUE.)
564 : END IF
565 : END DO
566 :
567 1254 : CALL qs_rho_update_rho(rho, qs_env)
568 1254 : CALL qs_ks_did_change(ks_env, rho_changed=.TRUE.)
569 :
570 1254 : CALL timestop(handle)
571 :
572 1254 : END SUBROUTINE calc_update_rho_sparse
573 :
574 : ! **************************************************************************************************
575 : !> \brief ...
576 : !> \param qs_env ...
577 : !> \param rtp ...
578 : !> \param matrix_p_im ...
579 : !> \param keep_sparsity ...
580 : ! **************************************************************************************************
581 1358 : SUBROUTINE calculate_P_imaginary(qs_env, rtp, matrix_p_im, keep_sparsity)
582 : TYPE(qs_environment_type), POINTER :: qs_env
583 : TYPE(rt_prop_type), POINTER :: rtp
584 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p_im
585 : LOGICAL, OPTIONAL :: keep_sparsity
586 :
587 : INTEGER :: i, im, ncol, re
588 : LOGICAL :: my_keep_sparsity
589 : REAL(KIND=dp) :: alpha
590 1358 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_new, mos_occ
591 1358 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
592 :
593 1358 : CALL get_rtp(rtp=rtp, mos_new=mos_new)
594 :
595 1358 : my_keep_sparsity = .FALSE.
596 1358 : IF (PRESENT(keep_sparsity)) my_keep_sparsity = keep_sparsity
597 1358 : CALL get_qs_env(qs_env, mos=mos)
598 7422 : ALLOCATE (mos_occ(SIZE(mos)*2))
599 :
600 3032 : DO i = 1, SIZE(mos_new)/2
601 1674 : re = 2*i - 1; im = 2*i
602 1674 : alpha = 3.0_dp - REAL(SIZE(matrix_p_im), dp)
603 : CALL cp_fm_create(mos_occ(re), &
604 : matrix_struct=mos(i)%mo_coeff%matrix_struct, &
605 1674 : name="mos_occ")
606 : CALL cp_fm_create(mos_occ(im), &
607 : matrix_struct=mos(i)%mo_coeff%matrix_struct, &
608 1674 : name="mos_occ")
609 1674 : CALL dbcsr_set(matrix_p_im(i)%matrix, 0.0_dp)
610 1674 : CALL cp_fm_get_info(mos_new(re), ncol_global=ncol)
611 1674 : CALL cp_fm_to_fm(mos_new(re), mos_occ(re))
612 7128 : CALL cp_fm_column_scale(mos_occ(re), mos(i)%occupation_numbers/alpha)
613 1674 : CALL cp_fm_to_fm(mos_new(im), mos_occ(im))
614 7128 : CALL cp_fm_column_scale(mos_occ(im), mos(i)%occupation_numbers/alpha)
615 : CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=matrix_p_im(i)%matrix, &
616 : matrix_v=mos_occ(im), &
617 : matrix_g=mos_occ(re), &
618 : ncol=ncol, &
619 : keep_sparsity=my_keep_sparsity, &
620 : alpha=2.0_dp*alpha, &
621 4706 : symmetry_mode=-1)
622 : END DO
623 1358 : CALL cp_fm_release(mos_occ)
624 :
625 1358 : END SUBROUTINE calculate_P_imaginary
626 :
627 : ! **************************************************************************************************
628 : !> \brief ...
629 : !> \param qs_env ...
630 : !> \param rtp ...
631 : ! **************************************************************************************************
632 624 : SUBROUTINE write_rtp_mos_to_output_unit(qs_env, rtp)
633 : TYPE(qs_environment_type), POINTER :: qs_env
634 : TYPE(rt_prop_type), POINTER :: rtp
635 :
636 : CHARACTER(len=*), PARAMETER :: routineN = 'write_rtp_mos_to_output_unit'
637 :
638 : CHARACTER(LEN=10) :: spin
639 : CHARACTER(LEN=2*default_string_length) :: name
640 : INTEGER :: handle, i, ispin, nao, nelectron, nmo, &
641 : nspins
642 : LOGICAL :: print_eigvecs, print_mo_info
643 : REAL(KIND=dp) :: flexible_electron_count, maxocc, n_el_f
644 312 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
645 312 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_new
646 : TYPE(cp_logger_type), POINTER :: logger
647 : TYPE(mo_set_type) :: mo_set_rtp
648 312 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
649 312 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
650 312 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
651 : TYPE(section_vals_type), POINTER :: dft_section, input
652 :
653 312 : NULLIFY (atomic_kind_set, particle_set, qs_kind_set, input, mos, dft_section)
654 :
655 312 : CALL timeset(routineN, handle)
656 :
657 : CALL get_qs_env(qs_env, &
658 : atomic_kind_set=atomic_kind_set, &
659 : qs_kind_set=qs_kind_set, &
660 : particle_set=particle_set, &
661 : input=input, &
662 312 : mos=mos)
663 : ! Quick return, if no printout of MO information is requested
664 312 : dft_section => section_vals_get_subs_vals(input, "DFT")
665 312 : CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVECTORS", l_val=print_eigvecs)
666 :
667 312 : NULLIFY (logger)
668 312 : logger => cp_get_default_logger()
669 : print_mo_info = (cp_print_key_should_output(logger%iter_info, &
670 : dft_section, "PRINT%MO") /= 0) .OR. &
671 312 : (qs_env%sim_step == 1)
672 :
673 100 : IF ((.NOT. print_mo_info) .OR. (.NOT. print_eigvecs)) THEN
674 308 : CALL timestop(handle)
675 308 : RETURN
676 : END IF
677 :
678 4 : CALL get_rtp(rtp=rtp, mos_new=mos_new)
679 :
680 4 : nspins = SIZE(mos_new)/2
681 :
682 8 : DO ispin = 1, nspins
683 : ! initiate mo_set
684 : CALL get_mo_set(mo_set=mos(ispin), nao=nao, nmo=nmo, nelectron=nelectron, &
685 4 : n_el_f=n_el_f, maxocc=maxocc, flexible_electron_count=flexible_electron_count)
686 :
687 : CALL allocate_mo_set(mo_set_rtp, &
688 : nao=nao, &
689 : nmo=nmo, &
690 : nelectron=nelectron, &
691 : n_el_f=n_el_f, &
692 : maxocc=maxocc, &
693 4 : flexible_electron_count=flexible_electron_count)
694 :
695 4 : WRITE (name, FMT="(A,I6)") "RTP MO SET, SPIN ", ispin
696 4 : CALL init_mo_set(mo_set_rtp, fm_ref=mos_new(2*ispin - 1), name=name)
697 :
698 4 : IF (nspins > 1) THEN
699 0 : IF (ispin == 1) THEN
700 0 : spin = "ALPHA SPIN"
701 : ELSE
702 0 : spin = "BETA SPIN"
703 : END IF
704 : ELSE
705 4 : spin = ""
706 : END IF
707 :
708 8 : mo_set_rtp%occupation_numbers = mos(ispin)%occupation_numbers
709 :
710 : !loop for real (odd) and imaginary (even) parts
711 12 : DO i = 1, 0, -1
712 8 : CALL cp_fm_to_fm(mos_new(2*ispin - i), mo_set_rtp%mo_coeff)
713 : CALL write_mo_set_to_output_unit(mo_set_rtp, qs_kind_set, particle_set, &
714 : dft_section, 4, 0, rtp=.TRUE., spin=TRIM(spin), &
715 12 : cpart=MOD(i, 2), sim_step=qs_env%sim_step)
716 : END DO
717 :
718 12 : CALL deallocate_mo_set(mo_set_rtp)
719 : END DO
720 :
721 4 : CALL timestop(handle)
722 :
723 312 : END SUBROUTINE write_rtp_mos_to_output_unit
724 :
725 : ! **************************************************************************************************
726 : !> \brief Write the time dependent amplitude of the MOs in real grid.
727 : !> Very close to qs_scf_post_gpw/qs_scf_post_occ_cubes subroutine.
728 : !> \param qs_env ...
729 : !> \param rtp ...
730 : !> \author Guillaume Le Breton (11.22)
731 : ! **************************************************************************************************
732 312 : SUBROUTINE write_rtp_mo_cubes(qs_env, rtp)
733 : TYPE(qs_environment_type), POINTER :: qs_env
734 : TYPE(rt_prop_type), POINTER :: rtp
735 :
736 : CHARACTER(LEN=*), PARAMETER :: routineN = 'write_rtp_mo_cubes'
737 :
738 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
739 : INTEGER :: handle, homo, i, ir, ispin, ivector, &
740 : n_rep, nhomo, nlist, nspins, &
741 : rt_time_step, unit_nr
742 312 : INTEGER, DIMENSION(:), POINTER :: list, list_index
743 : LOGICAL :: append_cube, do_kpoints, mpi_io
744 312 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
745 : TYPE(cell_type), POINTER :: cell
746 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
747 312 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_new
748 : TYPE(cp_fm_type), POINTER :: mo_coeff
749 : TYPE(cp_logger_type), POINTER :: logger
750 : TYPE(dft_control_type), POINTER :: dft_control
751 312 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
752 : TYPE(mp_para_env_type), POINTER :: para_env
753 : TYPE(particle_list_type), POINTER :: particles
754 312 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
755 : TYPE(pw_c1d_gs_type) :: wf_g
756 : TYPE(pw_env_type), POINTER :: pw_env
757 312 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
758 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
759 : TYPE(pw_r3d_rs_type) :: density_r, wf_r
760 312 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
761 : TYPE(qs_subsys_type), POINTER :: subsys
762 : TYPE(section_vals_type), POINTER :: dft_section, input
763 :
764 312 : CALL timeset(routineN, handle)
765 :
766 312 : NULLIFY (logger, auxbas_pw_pool, pw_pools, pw_env)
767 :
768 : ! Get all the info from qs:
769 : CALL get_qs_env(qs_env, do_kpoints=do_kpoints, &
770 312 : input=input)
771 :
772 : ! Kill the run in the case of K points
773 312 : IF (do_kpoints) THEN
774 0 : CPABORT("K points not handled yet for printing MO_CUBE")
775 : END IF
776 :
777 312 : dft_section => section_vals_get_subs_vals(input, "DFT")
778 312 : logger => cp_get_default_logger()
779 :
780 : ! Quick return if no print required
781 312 : IF (.NOT. BTEST(cp_print_key_should_output(logger%iter_info, dft_section, &
782 : "PRINT%MO_CUBES"), cp_p_file)) THEN
783 288 : CALL timestop(handle)
784 288 : RETURN
785 : END IF
786 :
787 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, &
788 : mos=mos, &
789 : blacs_env=blacs_env, &
790 : qs_kind_set=qs_kind_set, &
791 : pw_env=pw_env, &
792 : subsys=subsys, &
793 : para_env=para_env, &
794 : particle_set=particle_set, &
795 24 : dft_control=dft_control)
796 24 : CALL qs_subsys_get(subsys, particles=particles)
797 :
798 24 : nspins = dft_control%nspins
799 24 : rt_time_step = qs_env%sim_step
800 :
801 : ! Setup the grids needed to compute a wavefunction given a vector
802 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
803 24 : pw_pools=pw_pools)
804 24 : CALL auxbas_pw_pool%create_pw(wf_r)
805 24 : CALL auxbas_pw_pool%create_pw(wf_g)
806 24 : CALL auxbas_pw_pool%create_pw(density_r)
807 24 : CALL get_rtp(rtp=rtp, mos_new=mos_new)
808 :
809 70 : DO ispin = 1, nspins
810 46 : CALL get_mo_set(mo_set=mos(ispin), homo=homo)
811 :
812 46 : nhomo = section_get_ival(dft_section, "PRINT%MO_CUBES%NHOMO")
813 46 : append_cube = section_get_lval(dft_section, "PRINT%MO_CUBES%APPEND")
814 46 : my_pos_cube = "REWIND"
815 46 : IF (append_cube) THEN
816 0 : my_pos_cube = "APPEND"
817 : END IF
818 46 : CALL section_vals_val_get(dft_section, "PRINT%MO_CUBES%HOMO_LIST", n_rep_val=n_rep)
819 46 : IF (n_rep > 0) THEN ! write the cubes of the list
820 0 : nlist = 0
821 0 : DO ir = 1, n_rep
822 0 : NULLIFY (list)
823 : CALL section_vals_val_get(dft_section, "PRINT%MO_CUBES%HOMO_LIST", i_rep_val=ir, &
824 0 : i_vals=list)
825 0 : IF (ASSOCIATED(list)) THEN
826 0 : CALL reallocate(list_index, 1, nlist + SIZE(list))
827 0 : DO i = 1, SIZE(list)
828 0 : list_index(i + nlist) = list(i)
829 : END DO
830 0 : nlist = nlist + SIZE(list)
831 : END IF
832 : END DO
833 : ELSE
834 :
835 46 : IF (nhomo == -1) nhomo = homo
836 46 : nlist = homo - MAX(1, homo - nhomo + 1) + 1
837 138 : ALLOCATE (list_index(nlist))
838 224 : DO i = 1, nlist
839 224 : list_index(i) = MAX(1, homo - nhomo + 1) + i - 1
840 : END DO
841 : END IF
842 224 : DO i = 1, nlist
843 178 : ivector = list_index(i)
844 : CALL get_qs_env(qs_env=qs_env, &
845 : atomic_kind_set=atomic_kind_set, &
846 : qs_kind_set=qs_kind_set, &
847 : cell=cell, &
848 : particle_set=particle_set, &
849 178 : pw_env=pw_env)
850 :
851 : ! density_r contains the density of the MOs
852 178 : CALL pw_zero(density_r)
853 178 : mo_coeff => mos_new(2*ispin - 1)!Real coeff
854 : CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
855 178 : cell, dft_control, particle_set, pw_env)
856 : ! Adding the real part
857 178 : CALL pw_multiply(density_r, wf_r, wf_r, 1.0_dp)
858 :
859 178 : mo_coeff => mos_new(2*ispin) !Im coeff
860 : CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
861 178 : cell, dft_control, particle_set, pw_env)
862 : ! Adding the im part
863 178 : CALL pw_multiply(density_r, wf_r, wf_r, 1.0_dp)
864 :
865 178 : WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", ivector, "_", ispin
866 178 : mpi_io = .TRUE.
867 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MO_CUBES", extension=".cube", &
868 : middle_name=TRIM(filename), file_position=my_pos_cube, log_filename=.FALSE., &
869 178 : mpi_io=mpi_io)
870 178 : WRITE (title, *) "DENSITY ", ivector, " spin ", ispin, " i.e. HOMO - ", ivector - homo
871 : CALL cp_pw_to_cube(density_r, unit_nr, title, particles=particles, &
872 178 : stride=section_get_ivals(dft_section, "PRINT%MO_CUBES%STRIDE"), mpi_io=mpi_io)
873 224 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MO_CUBES", mpi_io=mpi_io)
874 : END DO
875 162 : IF (ASSOCIATED(list_index)) DEALLOCATE (list_index)
876 : END DO
877 :
878 : ! Deallocate grids needed to compute wavefunctions
879 24 : CALL auxbas_pw_pool%give_back_pw(wf_r)
880 24 : CALL auxbas_pw_pool%give_back_pw(wf_g)
881 24 : CALL auxbas_pw_pool%give_back_pw(density_r)
882 :
883 24 : CALL timestop(handle)
884 :
885 312 : END SUBROUTINE write_rtp_mo_cubes
886 :
887 : ! **************************************************************************************************
888 : !> \brief Warn about unused sections of the print section - only implemented for some of the methods
889 : !> \param section Parent section
890 : !> \param subsection_name Name of the subsection which is not used even when explicitly included
891 : !> \param error_message Message to display as warning
892 : !> \author Stepan Marek (01.25)
893 : ! **************************************************************************************************
894 516 : SUBROUTINE warn_section_unused(section, subsection_name, error_message)
895 : TYPE(section_vals_type), POINTER :: section
896 : CHARACTER(len=*) :: subsection_name, error_message
897 :
898 : LOGICAL :: explicit
899 : TYPE(section_vals_type), POINTER :: target_section
900 :
901 258 : target_section => section_vals_get_subs_vals(section, subsection_name)
902 258 : CALL section_vals_get(target_section, explicit=explicit)
903 258 : IF (explicit) CPWARN(error_message)
904 258 : END SUBROUTINE warn_section_unused
905 : ! **************************************************************************************************
906 : !> \brief Attempt to read the moments from a previously written file
907 : !> \param moments_section Print key section for the moments trace
908 : !> \param orig_start Index from which the original calculation started (given by input file)
909 : !> \param current_start The current start index from which the calculation continues
910 : !> \param moments Moment trace, where the read entries are overwritten
911 : !> \param times Optional time trace, where again the read entries are overwritten
912 : !> \param mom_read Whether moments were actually read
913 : !> \author Stepan Marek (11.25)
914 : ! **************************************************************************************************
915 30 : SUBROUTINE read_moments(moments_section, orig_start, current_start, moments, times, mom_read)
916 : TYPE(section_vals_type), POINTER :: moments_section
917 : INTEGER :: orig_start, current_start
918 : COMPLEX(kind=dp), DIMENSION(:, :, :), POINTER :: moments
919 : REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: times
920 : LOGICAL, OPTIONAL :: mom_read
921 :
922 : CHARACTER(len=14), DIMENSION(4) :: file_extensions
923 : CHARACTER(len=default_path_length) :: save_name_im, save_name_re
924 : INTEGER :: i, k, max_n, n, n_spin, unit_im, unit_re
925 : REAL(kind=dp) :: time
926 : REAL(kind=dp), DIMENSION(3) :: moments_im, moments_re
927 : TYPE(cp_logger_type), POINTER :: logger
928 :
929 : ! Whether at least some moments where extracted from the files
930 :
931 30 : file_extensions(1) = "_SPIN_A_RE.dat"
932 30 : file_extensions(2) = "_SPIN_A_IM.dat"
933 30 : file_extensions(3) = "_SPIN_B_RE.dat"
934 30 : file_extensions(4) = "_SPIN_B_IM.dat"
935 :
936 30 : IF (PRESENT(mom_read)) mom_read = .FALSE.
937 :
938 30 : n_spin = SIZE(moments, 1)
939 :
940 30 : logger => cp_get_default_logger()
941 30 : max_n = current_start - orig_start + 1
942 :
943 72 : DO i = 1, n_spin
944 : ! Open the relevant files
945 : save_name_re = cp_print_key_generate_filename(logger, moments_section, &
946 42 : extension=file_extensions(2*i - 1), my_local=.FALSE.)
947 : save_name_im = cp_print_key_generate_filename(logger, moments_section, &
948 42 : extension=file_extensions(2*i), my_local=.FALSE.)
949 72 : IF (file_exists(save_name_re) .AND. file_exists(save_name_im)) THEN
950 : CALL open_file(save_name_re, file_status="OLD", file_form="FORMATTED", file_action="READ", &
951 2 : unit_number=unit_re)
952 : CALL open_file(save_name_im, file_status="OLD", file_form="FORMATTED", file_action="READ", &
953 2 : unit_number=unit_im)
954 966 : DO n = 1, max_n
955 964 : READ (unit_re, '(E20.8E3,E20.8E3,E20.8E3,E20.8E3,E20.8E3)') time, &
956 1928 : moments_re(1), moments_re(2), moments_re(3)
957 964 : READ (unit_im, '(E20.8E3,E20.8E3,E20.8E3,E20.8E3,E20.8E3)') time, &
958 1928 : moments_im(1), moments_im(2), moments_im(3)
959 3856 : DO k = 1, 3
960 3856 : moments(i, k, n) = CMPLX(moments_re(k), moments_im(k), kind=dp)
961 : END DO
962 966 : IF (PRESENT(times)) THEN
963 964 : times(n) = time/femtoseconds
964 : END IF
965 : END DO
966 2 : IF (PRESENT(mom_read)) mom_read = .TRUE.
967 2 : CALL close_file(unit_re)
968 2 : CALL close_file(unit_im)
969 : ELSE
970 928 : moments(i, :, 1:max_n) = CMPLX(0.0, 0.0, kind=dp)
971 40 : CPWARN("Could not read at least one moments file - missing trace is set to zero.")
972 : END IF
973 : END DO
974 30 : END SUBROUTINE read_moments
975 :
976 : ! **************************************************************************************************
977 : !> \brief Recalculates the field for index range given by orig_start and i_start,
978 : !> with times taken from the times array
979 : !> \param fields Array, where relevant indices are recalculated
980 : !> \param times Array of input times
981 : !> \param orig_start original start (in case of restarts)
982 : !> \param i_start current start
983 : !> \param dft_control DFT parameters
984 : !> \date 11.2025
985 : !> \author Stepan Marek
986 : ! **************************************************************************************************
987 18 : SUBROUTINE recalculate_fields(fields, times, orig_start, i_start, dft_control)
988 : COMPLEX(kind=dp), DIMENSION(:, :), POINTER :: fields
989 : REAL(kind=dp), DIMENSION(:), POINTER :: times
990 : INTEGER :: orig_start, i_start
991 : TYPE(dft_control_type), POINTER :: dft_control
992 :
993 : INTEGER :: i, max_n
994 : REAL(kind=dp), DIMENSION(3) :: field
995 :
996 18 : max_n = i_start - orig_start + 1
997 :
998 18 : IF (dft_control%rtp_control%apply_delta_pulse .OR. &
999 : dft_control%rtp_control%apply_delta_pulse_mag) THEN
1000 90 : fields(:, 1:max_n) = 0.0_dp
1001 : ELSE
1002 0 : DO i = 1, max_n
1003 0 : CALL make_field(dft_control, field, i + orig_start - 1, times(i))
1004 0 : fields(:, i) = field(:)
1005 : END DO
1006 : END IF
1007 18 : END SUBROUTINE recalculate_fields
1008 :
1009 : END MODULE rt_propagation_utils
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