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rt_propagation_output.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routine for the real time propagation output.
10!> \author Florian Schiffmann (02.09)
11! **************************************************************************************************
12
13MODULE rt_propagation_output
14 USE atomic_kind_types, ONLY: atomic_kind_type
15 USE cp_control_types, ONLY: dft_control_type
16 USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,&
17 dbcsr_allocate_matrix_set,&
18 dbcsr_deallocate_matrix_set
19 USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
20 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
21 cp_fm_struct_double,&
22 cp_fm_struct_release,&
23 cp_fm_struct_type
24 USE cp_fm_types, ONLY: cp_fm_create,&
25 cp_fm_get_info,&
26 cp_fm_release,&
27 cp_fm_set_all,&
28 cp_fm_type
29 USE cp_log_handling, ONLY: cp_get_default_logger,&
30 cp_logger_get_default_io_unit,&
31 cp_logger_get_default_unit_nr,&
32 cp_logger_type
33 USE cp_output_handling, ONLY: cp_iter_string,&
34 cp_p_file,&
35 cp_print_key_finished_output,&
36 cp_print_key_should_output,&
37 cp_print_key_unit_nr
38 USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
39 USE dbcsr_api, ONLY: &
40 dbcsr_add, dbcsr_binary_write, dbcsr_checksum, dbcsr_copy, dbcsr_create, &
41 dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_filter, dbcsr_get_info, &
42 dbcsr_get_occupation, dbcsr_init_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
43 dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_scale, &
44 dbcsr_set, dbcsr_type
45 USE efield_utils, ONLY: make_field
46 USE input_constants, ONLY: ehrenfest,&
47 real_time_propagation
48 USE input_section_types, ONLY: section_get_ivals,&
49 section_vals_get_subs_vals,&
50 section_vals_type
51 USE kahan_sum, ONLY: accurate_sum
52 USE kinds, ONLY: default_path_length,&
53 dp
54 USE machine, ONLY: m_flush
55 USE message_passing, ONLY: mp_comm_type
56 USE parallel_gemm_api, ONLY: parallel_gemm
57 USE particle_list_types, ONLY: particle_list_type
58 USE particle_types, ONLY: particle_type
59 USE physcon, ONLY: femtoseconds
60 USE pw_env_types, ONLY: pw_env_get,&
61 pw_env_type
62 USE pw_methods, ONLY: pw_zero
63 USE pw_pool_types, ONLY: pw_pool_type
64 USE pw_types, ONLY: pw_c1d_gs_type,&
65 pw_r3d_rs_type
66 USE qs_energy_types, ONLY: qs_energy_type
67 USE qs_environment_types, ONLY: get_qs_env,&
68 qs_environment_type
69 USE qs_kind_types, ONLY: get_qs_kind_set,&
70 qs_kind_type
71 USE qs_linres_current, ONLY: calculate_jrho_resp
72 USE qs_linres_types, ONLY: current_env_type
73 USE qs_mo_io, ONLY: write_rt_mos_to_restart
74 USE qs_rho_types, ONLY: qs_rho_get,&
75 qs_rho_type
76 USE qs_scf_post_gpw, ONLY: qs_scf_post_moments,&
77 write_mo_dependent_results,&
78 write_mo_free_results
79 USE qs_scf_post_tb, ONLY: scf_post_calculation_tb
80 USE qs_scf_types, ONLY: qs_scf_env_type
81 USE qs_subsys_types, ONLY: qs_subsys_get,&
82 qs_subsys_type
83 USE rt_projection_mo_utils, ONLY: compute_and_write_proj_mo
84 USE rt_propagation_types, ONLY: get_rtp,&
85 rt_prop_type
86 USE rt_propagation_utils, ONLY: calculate_p_imaginary,&
87 write_rtp_mo_cubes,&
88 write_rtp_mos_to_output_unit
89#include "../base/base_uses.f90"
90
91 IMPLICIT NONE
92
93 PRIVATE
94
95 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rt_propagation_output'
96
97 PUBLIC :: rt_prop_output, &
98 rt_convergence, &
99 rt_convergence_density, &
100 report_density_occupation
101
102CONTAINS
103
104! **************************************************************************************************
105!> \brief ...
106!> \param qs_env ...
107!> \param run_type ...
108!> \param delta_iter ...
109!> \param used_time ...
110! **************************************************************************************************
111 SUBROUTINE rt_prop_output(qs_env, run_type, delta_iter, used_time)
112 TYPE(qs_environment_type), POINTER :: qs_env
113 INTEGER, INTENT(in) :: run_type
114 REAL(dp), INTENT(in), OPTIONAL :: delta_iter, used_time
115
116 INTEGER :: n_electrons, n_proj, nspin, output_unit, &
117 spin
118 REAL(dp) :: orthonormality, tot_rho_r
119 REAL(kind=dp), DIMENSION(:), POINTER :: qs_tot_rho_r
120 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
121 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_new
122 TYPE(cp_logger_type), POINTER :: logger
123 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, p_im, rho_new
124 TYPE(dft_control_type), POINTER :: dft_control
125 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
126 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
127 TYPE(qs_rho_type), POINTER :: rho
128 TYPE(rt_prop_type), POINTER :: rtp
129 TYPE(section_vals_type), POINTER :: dft_section, input, rtp_section
130
131 NULLIFY (logger, dft_control)
132
133 logger => cp_get_default_logger()
134 CALL get_qs_env(qs_env, &
135 rtp=rtp, &
136 matrix_s=matrix_s, &
137 input=input, &
138 rho=rho, &
139 particle_set=particle_set, &
140 atomic_kind_set=atomic_kind_set, &
141 qs_kind_set=qs_kind_set, &
142 dft_control=dft_control)
143
144 rtp_section => section_vals_get_subs_vals(input, "DFT%REAL_TIME_PROPAGATION")
145
146 CALL get_qs_kind_set(qs_kind_set, nelectron=n_electrons)
147 n_electrons = n_electrons - dft_control%charge
148
149 CALL qs_rho_get(rho_struct=rho, tot_rho_r=qs_tot_rho_r)
150
151 tot_rho_r = accurate_sum(qs_tot_rho_r)
152
153 output_unit = cp_print_key_unit_nr(logger, rtp_section, "PRINT%PROGRAM_RUN_INFO", &
154 extension=".scfLog")
155
156 IF (output_unit > 0) THEN
157 WRITE (output_unit, fmt="(/,(T3,A,T40,I5))") &
158 "Information at iteration step:", rtp%iter
159 WRITE (unit=output_unit, fmt="((T3,A,T41,2F20.10))") &
160 "Total electronic density (r-space): ", &
161 tot_rho_r, &
162 tot_rho_r + &
163 REAL(n_electrons, dp)
164 WRITE (unit=output_unit, fmt="((T3,A,T59,F22.14))") &
165 "Total energy:", rtp%energy_new
166 IF (run_type == ehrenfest) &
167 WRITE (unit=output_unit, fmt="((T3,A,T61,F20.14))") &
168 "Energy difference to previous iteration step:", rtp%energy_new - rtp%energy_old
169 IF (run_type == real_time_propagation) &
170 WRITE (unit=output_unit, fmt="((T3,A,T61,F20.14))") &
171 "Energy difference to initial state:", rtp%energy_new - rtp%energy_old
172 IF (PRESENT(delta_iter)) &
173 WRITE (unit=output_unit, fmt="((T3,A,T61,E20.6))") &
174 "Convergence:", delta_iter
175 IF (rtp%converged) THEN
176 IF (run_type == real_time_propagation) &
177 WRITE (unit=output_unit, fmt="((T3,A,T61,F12.2))") &
178 "Time needed for propagation:", used_time
179 WRITE (unit=output_unit, fmt="(/,(T3,A,3X,F16.14))") &
180 "CONVERGENCE REACHED", rtp%energy_new - rtp%energy_old
181 END IF
182 END IF
183
184 IF (rtp%converged) THEN
185 IF (.NOT. rtp%linear_scaling) THEN
186 CALL get_rtp(rtp=rtp, mos_new=mos_new)
187 CALL rt_calculate_orthonormality(orthonormality, &
188 mos_new, matrix_s(1)%matrix)
189 IF (output_unit > 0) &
190 WRITE (output_unit, fmt="(/,(T3,A,T60,F20.10))") &
191 "Max deviation from orthonormalization:", orthonormality
192 END IF
193 END IF
194
195 IF (output_unit > 0) &
196 CALL m_flush(output_unit)
197 CALL cp_print_key_finished_output(output_unit, logger, rtp_section, &
198 "PRINT%PROGRAM_RUN_INFO")
199
200 IF (rtp%converged) THEN
201 dft_section => section_vals_get_subs_vals(input, "DFT")
202 IF (btest(cp_print_key_should_output(logger%iter_info, &
203 dft_section, "REAL_TIME_PROPAGATION%PRINT%FIELD"), cp_p_file)) &
204 CALL print_field_applied(qs_env, dft_section)
205 CALL make_moment(qs_env)
206 IF (btest(cp_print_key_should_output(logger%iter_info, &
207 dft_section, "REAL_TIME_PROPAGATION%PRINT%E_CONSTITUENTS"), cp_p_file)) THEN
208 CALL print_rtp_energy_components(qs_env, dft_section)
209 END IF
210 IF (.NOT. dft_control%qs_control%dftb) THEN
211 CALL write_available_results(qs_env=qs_env, rtp=rtp)
212 END IF
213 IF (rtp%linear_scaling) THEN
214 CALL get_rtp(rtp=rtp, rho_new=rho_new)
215 IF (btest(cp_print_key_should_output(logger%iter_info, &
216 dft_section, "REAL_TIME_PROPAGATION%PRINT%RESTART"), cp_p_file)) THEN
217 CALL write_rt_p_to_restart(rho_new, .false.)
218 END IF
219 IF (btest(cp_print_key_should_output(logger%iter_info, &
220 dft_section, "REAL_TIME_PROPAGATION%PRINT%RESTART_HISTORY"), cp_p_file)) THEN
221 CALL write_rt_p_to_restart(rho_new, .true.)
222 END IF
223 IF (.NOT. dft_control%qs_control%dftb) THEN
224 !Not sure if these things could also work with dftb or not
225 IF (btest(cp_print_key_should_output(logger%iter_info, &
226 dft_section, "REAL_TIME_PROPAGATION%PRINT%CURRENT"), cp_p_file)) THEN
227 DO spin = 1, SIZE(rho_new)/2
228 CALL rt_current(qs_env, rho_new(2*spin)%matrix, dft_section, spin, SIZE(rho_new)/2)
229 END DO
230 END IF
231 END IF
232 ELSE
233 CALL get_rtp(rtp=rtp, mos_new=mos_new)
234 IF (.NOT. dft_control%qs_control%dftb) THEN
235 IF (btest(cp_print_key_should_output(logger%iter_info, &
236 dft_section, "REAL_TIME_PROPAGATION%PRINT%CURRENT"), cp_p_file)) THEN
237 NULLIFY (p_im)
238 nspin = SIZE(mos_new)/2
239 CALL dbcsr_allocate_matrix_set(p_im, nspin)
240 DO spin = 1, nspin
241 CALL dbcsr_init_p(p_im(spin)%matrix)
242 CALL dbcsr_create(p_im(spin)%matrix, template=matrix_s(1)%matrix, matrix_type="N")
243 END DO
244 CALL calculate_p_imaginary(qs_env, rtp, p_im)
245 DO spin = 1, nspin
246 CALL rt_current(qs_env, p_im(spin)%matrix, dft_section, spin, nspin)
247 END DO
248 CALL dbcsr_deallocate_matrix_set(p_im)
249 END IF
250 IF (dft_control%rtp_control%is_proj_mo) THEN
251 DO n_proj = 1, SIZE(dft_control%rtp_control%proj_mo_list)
252 CALL compute_and_write_proj_mo(qs_env, mos_new, &
253 dft_control%rtp_control%proj_mo_list(n_proj)%proj_mo, n_proj)
254 END DO
255 END IF
256 END IF
257 CALL write_rt_mos_to_restart(qs_env%mos, mos_new, particle_set, &
258 dft_section, qs_kind_set)
259 END IF
260 END IF
261
262 rtp%energy_old = rtp%energy_new
263
264 IF (.NOT. rtp%converged .AND. rtp%iter >= dft_control%rtp_control%max_iter) &
265 CALL cp_abort(__location__, "EMD did not converge, either increase MAX_ITER "// &
266 "or use a smaller TIMESTEP")
267
268 END SUBROUTINE rt_prop_output
269
270! **************************************************************************************************
271!> \brief computes the effective orthonormality of a set of mos given an s-matrix
272!> orthonormality is the max deviation from unity of the C^T S C
273!> \param orthonormality ...
274!> \param mos_new ...
275!> \param matrix_s ...
276!> \author Florian Schiffmann (02.09)
277! **************************************************************************************************
278 SUBROUTINE rt_calculate_orthonormality(orthonormality, mos_new, matrix_s)
279 REAL(kind=dp), INTENT(out) :: orthonormality
280 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_new
281 TYPE(dbcsr_type), OPTIONAL, POINTER :: matrix_s
282
283 CHARACTER(len=*), PARAMETER :: routinen = 'rt_calculate_orthonormality'
284
285 INTEGER :: handle, i, im, ispin, j, k, n, &
286 ncol_local, nrow_local, nspin, re
287 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
288 REAL(kind=dp) :: alpha, max_alpha, max_beta
289 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
290 TYPE(cp_fm_type) :: overlap_re, svec_im, svec_re
291
292 NULLIFY (tmp_fm_struct)
293
294 CALL timeset(routinen, handle)
295
296 nspin = SIZE(mos_new)/2
297 max_alpha = 0.0_dp
298 max_beta = 0.0_dp
299 DO ispin = 1, nspin
300 re = ispin*2 - 1
301 im = ispin*2
302 ! get S*C
303 CALL cp_fm_create(svec_re, mos_new(im)%matrix_struct)
304 CALL cp_fm_create(svec_im, mos_new(im)%matrix_struct)
305 CALL cp_fm_get_info(mos_new(im), &
306 nrow_global=n, ncol_global=k)
307 CALL cp_dbcsr_sm_fm_multiply(matrix_s, mos_new(re), &
308 svec_re, k)
309 CALL cp_dbcsr_sm_fm_multiply(matrix_s, mos_new(im), &
310 svec_im, k)
311
312 ! get C^T (S*C)
313 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=k, ncol_global=k, &
314 para_env=mos_new(re)%matrix_struct%para_env, &
315 context=mos_new(re)%matrix_struct%context)
316 CALL cp_fm_create(overlap_re, tmp_fm_struct)
317
318 CALL cp_fm_struct_release(tmp_fm_struct)
319
320 CALL parallel_gemm('T', 'N', k, k, n, 1.0_dp, mos_new(re), &
321 svec_re, 0.0_dp, overlap_re)
322 CALL parallel_gemm('T', 'N', k, k, n, 1.0_dp, mos_new(im), &
323 svec_im, 1.0_dp, overlap_re)
324
325 CALL cp_fm_release(svec_re)
326 CALL cp_fm_release(svec_im)
327
328 CALL cp_fm_get_info(overlap_re, nrow_local=nrow_local, ncol_local=ncol_local, &
329 row_indices=row_indices, col_indices=col_indices)
330 DO i = 1, nrow_local
331 DO j = 1, ncol_local
332 alpha = overlap_re%local_data(i, j)
333 IF (row_indices(i) .EQ. col_indices(j)) alpha = alpha - 1.0_dp
334 max_alpha = max(max_alpha, abs(alpha))
335 END DO
336 END DO
337 CALL cp_fm_release(overlap_re)
338 END DO
339 CALL mos_new(1)%matrix_struct%para_env%max(max_alpha)
340 CALL mos_new(1)%matrix_struct%para_env%max(max_beta)
341 orthonormality = max_alpha
342
343 CALL timestop(handle)
344
345 END SUBROUTINE rt_calculate_orthonormality
346
347! **************************************************************************************************
348!> \brief computes the convergence criterion for RTP and EMD
349!> \param rtp ...
350!> \param matrix_s Overlap matrix without the derivatives
351!> \param delta_mos ...
352!> \param delta_eps ...
353!> \author Florian Schiffmann (02.09)
354! **************************************************************************************************
355
356 SUBROUTINE rt_convergence(rtp, matrix_s, delta_mos, delta_eps)
357 TYPE(rt_prop_type), POINTER :: rtp
358 TYPE(dbcsr_type), POINTER :: matrix_s
359 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: delta_mos
360 REAL(dp), INTENT(out) :: delta_eps
361
362 CHARACTER(len=*), PARAMETER :: routinen = 'rt_convergence'
363 REAL(kind=dp), PARAMETER :: one = 1.0_dp, zero = 0.0_dp
364
365 INTEGER :: handle, i, icol, im, ispin, j, lcol, &
366 lrow, nao, newdim, nmo, nspin, re
367 LOGICAL :: double_col, double_row
368 REAL(kind=dp) :: alpha, max_alpha
369 TYPE(cp_fm_struct_type), POINTER :: newstruct, newstruct1, tmp_fm_struct
370 TYPE(cp_fm_type) :: work, work1, work2
371 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_new
372
373 NULLIFY (tmp_fm_struct)
374
375 CALL timeset(routinen, handle)
376
377 CALL get_rtp(rtp=rtp, mos_new=mos_new)
378
379 nspin = SIZE(delta_mos)/2
380 max_alpha = 0.0_dp
381
382 DO i = 1, SIZE(mos_new)
383 CALL cp_fm_scale_and_add(-one, delta_mos(i), one, mos_new(i))
384 END DO
385
386 DO ispin = 1, nspin
387 re = ispin*2 - 1
388 im = ispin*2
389
390 double_col = .true.
391 double_row = .false.
392 CALL cp_fm_struct_double(newstruct, &
393 delta_mos(re)%matrix_struct, &
394 delta_mos(re)%matrix_struct%context, &
395 double_col, &
396 double_row)
397
398 CALL cp_fm_create(work, matrix_struct=newstruct)
399 CALL cp_fm_create(work1, matrix_struct=newstruct)
400
401 CALL cp_fm_get_info(delta_mos(re), ncol_local=lcol, ncol_global=nmo, &
402 nrow_global=nao)
403 CALL cp_fm_get_info(work, ncol_global=newdim)
404
405 CALL cp_fm_set_all(work, zero, zero)
406
407 DO icol = 1, lcol
408 work%local_data(:, icol) = delta_mos(re)%local_data(:, icol)
409 work%local_data(:, icol + lcol) = delta_mos(im)%local_data(:, icol)
410 END DO
411
412 CALL cp_dbcsr_sm_fm_multiply(matrix_s, work, work1, ncol=newdim)
413
414 CALL cp_fm_release(work)
415
416 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nmo, ncol_global=nmo, &
417 para_env=delta_mos(re)%matrix_struct%para_env, &
418 context=delta_mos(re)%matrix_struct%context)
419 CALL cp_fm_struct_double(newstruct1, &
420 tmp_fm_struct, &
421 delta_mos(re)%matrix_struct%context, &
422 double_col, &
423 double_row)
424
425 CALL cp_fm_create(work, matrix_struct=newstruct1)
426 CALL cp_fm_create(work2, matrix_struct=newstruct1)
427
428 CALL parallel_gemm("T", "N", nmo, newdim, nao, one, delta_mos(re), &
429 work1, zero, work)
430
431 CALL parallel_gemm("T", "N", nmo, newdim, nao, one, delta_mos(im), &
432 work1, zero, work2)
433
434 CALL cp_fm_get_info(work, nrow_local=lrow)
435 DO i = 1, lrow
436 DO j = 1, lcol
437 alpha = sqrt((work%local_data(i, j) + work2%local_data(i, j + lcol))**2 + &
438 (work%local_data(i, j + lcol) - work2%local_data(i, j))**2)
439 max_alpha = max(max_alpha, abs(alpha))
440 END DO
441 END DO
442
443 CALL cp_fm_release(work)
444 CALL cp_fm_release(work1)
445 CALL cp_fm_release(work2)
446 CALL cp_fm_struct_release(tmp_fm_struct)
447 CALL cp_fm_struct_release(newstruct)
448 CALL cp_fm_struct_release(newstruct1)
449
450 END DO
451
452 CALL delta_mos(1)%matrix_struct%para_env%max(max_alpha)
453 delta_eps = sqrt(max_alpha)
454
455 CALL timestop(handle)
456
457 END SUBROUTINE rt_convergence
458
459! **************************************************************************************************
460!> \brief computes the convergence criterion for RTP and EMD based on the density matrix
461!> \param rtp ...
462!> \param delta_P ...
463!> \param delta_eps ...
464!> \author Samuel Andermatt (02.14)
465! **************************************************************************************************
466
467 SUBROUTINE rt_convergence_density(rtp, delta_P, delta_eps)
468
469 TYPE(rt_prop_type), POINTER :: rtp
470 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: delta_p
471 REAL(dp), INTENT(out) :: delta_eps
472
473 CHARACTER(len=*), PARAMETER :: routinen = 'rt_convergence_density'
474 REAL(kind=dp), PARAMETER :: one = 1.0_dp, zero = 0.0_dp
475
476 INTEGER :: col_atom, group_handle, handle, i, &
477 ispin, row_atom
478 REAL(dp) :: alpha, max_alpha
479 REAL(dp), DIMENSION(:), POINTER :: block_values
480 TYPE(dbcsr_iterator_type) :: iter
481 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_new
482 TYPE(dbcsr_type), POINTER :: tmp
483 TYPE(mp_comm_type) :: group
484
485 CALL timeset(routinen, handle)
486
487 CALL get_rtp(rtp=rtp, rho_new=rho_new)
488
489 DO i = 1, SIZE(rho_new)
490 CALL dbcsr_add(delta_p(i)%matrix, rho_new(i)%matrix, one, -one)
491 END DO
492 !get the maximum value of delta_P
493 DO i = 1, SIZE(delta_p)
494 !square all entries of both matrices
495 CALL dbcsr_iterator_start(iter, delta_p(i)%matrix)
496 DO WHILE (dbcsr_iterator_blocks_left(iter))
497 CALL dbcsr_iterator_next_block(iter, row_atom, col_atom, block_values)
498 block_values = block_values*block_values
499 END DO
500 CALL dbcsr_iterator_stop(iter)
501 END DO
502 NULLIFY (tmp)
503 ALLOCATE (tmp)
504 CALL dbcsr_create(tmp, template=delta_p(1)%matrix, matrix_type="N")
505 DO ispin = 1, SIZE(delta_p)/2
506 CALL dbcsr_desymmetrize(delta_p(2*ispin - 1)%matrix, tmp)
507 CALL dbcsr_add(delta_p(2*ispin)%matrix, tmp, one, one)
508 END DO
509 !the absolute values are now in the even entries of delta_P
510 max_alpha = zero
511 DO ispin = 1, SIZE(delta_p)/2
512 CALL dbcsr_iterator_start(iter, delta_p(2*ispin)%matrix)
513 DO WHILE (dbcsr_iterator_blocks_left(iter))
514 CALL dbcsr_iterator_next_block(iter, row_atom, col_atom, block_values)
515 alpha = maxval(block_values)
516 IF (alpha > max_alpha) max_alpha = alpha
517 END DO
518 CALL dbcsr_iterator_stop(iter)
519 END DO
520 CALL dbcsr_get_info(delta_p(1)%matrix, group=group_handle)
521 CALL group%set_handle(group_handle)
522 CALL group%max(max_alpha)
523 delta_eps = sqrt(max_alpha)
524 CALL dbcsr_deallocate_matrix(tmp)
525 CALL timestop(handle)
526
527 END SUBROUTINE rt_convergence_density
528
529! **************************************************************************************************
530!> \brief interface to qs_moments. Does only work for nonperiodic dipole
531!> \param qs_env ...
532!> \author Florian Schiffmann (02.09)
533! **************************************************************************************************
534
535 SUBROUTINE make_moment(qs_env)
536
537 TYPE(qs_environment_type), POINTER :: qs_env
538
539 CHARACTER(len=*), PARAMETER :: routinen = 'make_moment'
540
541 INTEGER :: handle, output_unit
542 TYPE(cp_logger_type), POINTER :: logger
543 TYPE(dft_control_type), POINTER :: dft_control
544
545 CALL timeset(routinen, handle)
546
547 NULLIFY (dft_control)
548
549 logger => cp_get_default_logger()
550 output_unit = cp_logger_get_default_io_unit(logger)
551 CALL get_qs_env(qs_env, dft_control=dft_control)
552 IF (dft_control%qs_control%dftb) THEN
553 CALL scf_post_calculation_tb(qs_env, "DFTB", .false.)
554 ELSE IF (dft_control%qs_control%xtb) THEN
555 CALL scf_post_calculation_tb(qs_env, "xTB", .false.)
556 ELSE
557 CALL qs_scf_post_moments(qs_env%input, logger, qs_env, output_unit)
558 END IF
559 CALL timestop(handle)
560
561 END SUBROUTINE make_moment
562
563! **************************************************************************************************
564!> \brief Reports the sparsity pattern of the complex density matrix
565!> \param filter_eps ...
566!> \param rho ...
567!> \author Samuel Andermatt (09.14)
568! **************************************************************************************************
569
570 SUBROUTINE report_density_occupation(filter_eps, rho)
571
572 REAL(kind=dp) :: filter_eps
573 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho
574
575 CHARACTER(len=*), PARAMETER :: routinen = 'report_density_occupation'
576
577 INTEGER :: handle, i, im, ispin, re, unit_nr
578 REAL(kind=dp) :: eps, occ
579 TYPE(cp_logger_type), POINTER :: logger
580 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: tmp
581
582 CALL timeset(routinen, handle)
583
584 logger => cp_get_default_logger()
585 unit_nr = cp_logger_get_default_io_unit(logger)
586 NULLIFY (tmp)
587 CALL dbcsr_allocate_matrix_set(tmp, SIZE(rho))
588 DO i = 1, SIZE(rho)
589 CALL dbcsr_init_p(tmp(i)%matrix)
590 CALL dbcsr_create(tmp(i)%matrix, template=rho(i)%matrix)
591 CALL dbcsr_copy(tmp(i)%matrix, rho(i)%matrix)
592 END DO
593 DO ispin = 1, SIZE(rho)/2
594 re = 2*ispin - 1
595 im = 2*ispin
596 eps = max(filter_eps, 1.0e-11_dp)
597 DO WHILE (eps < 1.1_dp)
598 CALL dbcsr_filter(tmp(re)%matrix, eps)
599 occ = dbcsr_get_occupation(tmp(re)%matrix)
600 IF (unit_nr > 0) WRITE (unit_nr, fmt="((T3,A,I1,A,F15.12,A,T61,F20.10))") "Occupation of rho spin ", &
601 ispin, " eps ", eps, " real: ", occ
602 eps = eps*10
603 END DO
604 eps = max(filter_eps, 1.0e-11_dp)
605 DO WHILE (eps < 1.1_dp)
606 CALL dbcsr_filter(tmp(im)%matrix, eps)
607 occ = dbcsr_get_occupation(tmp(im)%matrix)
608 IF (unit_nr > 0) WRITE (unit_nr, fmt="((T3,A,I1,A,F15.12,A,T61,F20.10))") "Occupation of rho spin ", &
609 ispin, " eps ", eps, " imag: ", occ
610 eps = eps*10.0_dp
611 END DO
612 END DO
613 CALL dbcsr_deallocate_matrix_set(tmp)
614 CALL timestop(handle)
615
616 END SUBROUTINE report_density_occupation
617
618! **************************************************************************************************
619!> \brief Writes the density matrix and the atomic positions to a restart file
620!> \param rho_new ...
621!> \param history ...
622!> \author Samuel Andermatt (09.14)
623! **************************************************************************************************
624
625 SUBROUTINE write_rt_p_to_restart(rho_new, history)
626
627 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_new
628 LOGICAL :: history
629
630 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_rt_p_to_restart'
631
632 CHARACTER(LEN=default_path_length) :: file_name, project_name
633 INTEGER :: handle, im, ispin, re, unit_nr
634 REAL(kind=dp) :: cs_pos
635 TYPE(cp_logger_type), POINTER :: logger
636
637 CALL timeset(routinen, handle)
638 logger => cp_get_default_logger()
639 IF (logger%para_env%is_source()) THEN
640 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
641 ELSE
642 unit_nr = -1
643 END IF
644
645 project_name = logger%iter_info%project_name
646 DO ispin = 1, SIZE(rho_new)/2
647 re = 2*ispin - 1
648 im = 2*ispin
649 IF (history) THEN
650 WRITE (file_name, '(A,I0,A)') &
651 trim(project_name)//"_LS_DM_SPIN_RE", ispin, "_"//trim(cp_iter_string(logger%iter_info))//"_RESTART.dm"
652 ELSE
653 WRITE (file_name, '(A,I0,A)') trim(project_name)//"_LS_DM_SPIN_RE", ispin, "_RESTART.dm"
654 END IF
655 cs_pos = dbcsr_checksum(rho_new(re)%matrix, pos=.true.)
656 IF (unit_nr > 0) THEN
657 WRITE (unit_nr, '(T2,A,E20.8)') "Writing restart DM "//trim(file_name)//" with checksum: ", cs_pos
658 END IF
659 CALL dbcsr_binary_write(rho_new(re)%matrix, file_name)
660 IF (history) THEN
661 WRITE (file_name, '(A,I0,A)') &
662 trim(project_name)//"_LS_DM_SPIN_IM", ispin, "_"//trim(cp_iter_string(logger%iter_info))//"_RESTART.dm"
663 ELSE
664 WRITE (file_name, '(A,I0,A)') trim(project_name)//"_LS_DM_SPIN_IM", ispin, "_RESTART.dm"
665 END IF
666 cs_pos = dbcsr_checksum(rho_new(im)%matrix, pos=.true.)
667 IF (unit_nr > 0) THEN
668 WRITE (unit_nr, '(T2,A,E20.8)') "Writing restart DM "//trim(file_name)//" with checksum: ", cs_pos
669 END IF
670 CALL dbcsr_binary_write(rho_new(im)%matrix, file_name)
671 END DO
672
673 CALL timestop(handle)
674
675 END SUBROUTINE write_rt_p_to_restart
676
677! **************************************************************************************************
678!> \brief Collocation of the current and printing of it in a cube file
679!> \param qs_env ...
680!> \param P_im ...
681!> \param dft_section ...
682!> \param spin ...
683!> \param nspin ...
684!> \author Samuel Andermatt (06.15)
685! **************************************************************************************************
686 SUBROUTINE rt_current(qs_env, P_im, dft_section, spin, nspin)
687 TYPE(qs_environment_type), POINTER :: qs_env
688 TYPE(dbcsr_type), POINTER :: p_im
689 TYPE(section_vals_type), POINTER :: dft_section
690 INTEGER :: spin, nspin
691
692 CHARACTER(len=*), PARAMETER :: routinen = 'rt_current'
693
694 CHARACTER(len=1) :: char_spin
695 CHARACTER(len=14) :: ext
696 CHARACTER(len=2) :: sdir
697 INTEGER :: dir, handle, print_unit
698 INTEGER, DIMENSION(:), POINTER :: stride(:)
699 LOGICAL :: mpi_io
700 TYPE(cp_logger_type), POINTER :: logger
701 TYPE(current_env_type) :: current_env
702 TYPE(dbcsr_type), POINTER :: tmp, zero
703 TYPE(particle_list_type), POINTER :: particles
704 TYPE(pw_c1d_gs_type) :: gs
705 TYPE(pw_env_type), POINTER :: pw_env
706 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
707 TYPE(pw_r3d_rs_type) :: rs
708 TYPE(qs_subsys_type), POINTER :: subsys
709
710 CALL timeset(routinen, handle)
711
712 logger => cp_get_default_logger()
713 CALL get_qs_env(qs_env=qs_env, subsys=subsys, pw_env=pw_env)
714 CALL qs_subsys_get(subsys, particles=particles)
715 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
716
717 NULLIFY (zero, tmp)
718 ALLOCATE (zero, tmp)
719 CALL dbcsr_create(zero, template=p_im)
720 CALL dbcsr_copy(zero, p_im)
721 CALL dbcsr_set(zero, 0.0_dp)
722 CALL dbcsr_create(tmp, template=p_im)
723 CALL dbcsr_copy(tmp, p_im)
724 IF (nspin == 1) THEN
725 CALL dbcsr_scale(tmp, 0.5_dp)
726 END IF
727 current_env%gauge = -1
728 current_env%gauge_init = .false.
729 CALL auxbas_pw_pool%create_pw(rs)
730 CALL auxbas_pw_pool%create_pw(gs)
731
732 NULLIFY (stride)
733 ALLOCATE (stride(3))
734
735 DO dir = 1, 3
736
737 CALL pw_zero(rs)
738 CALL pw_zero(gs)
739
740 CALL calculate_jrho_resp(zero, tmp, zero, zero, dir, dir, rs, gs, qs_env, current_env, retain_rsgrid=.true.)
741
742 stride = section_get_ivals(dft_section, "REAL_TIME_PROPAGATION%PRINT%CURRENT%STRIDE")
743
744 IF (dir == 1) THEN
745 sdir = "-x"
746 ELSEIF (dir == 2) THEN
747 sdir = "-y"
748 ELSE
749 sdir = "-z"
750 END IF
751 WRITE (char_spin, "(I1)") spin
752
753 ext = "-SPIN-"//char_spin//sdir//".cube"
754 mpi_io = .true.
755 print_unit = cp_print_key_unit_nr(logger, dft_section, "REAL_TIME_PROPAGATION%PRINT%CURRENT", &
756 extension=ext, file_status="REPLACE", file_action="WRITE", &
757 log_filename=.false., mpi_io=mpi_io)
758
759 CALL cp_pw_to_cube(rs, print_unit, "EMD current", particles=particles, stride=stride, &
760 mpi_io=mpi_io)
761
762 CALL cp_print_key_finished_output(print_unit, logger, dft_section, "REAL_TIME_PROPAGATION%PRINT%CURRENT", &
763 mpi_io=mpi_io)
764
765 END DO
766
767 CALL auxbas_pw_pool%give_back_pw(rs)
768 CALL auxbas_pw_pool%give_back_pw(gs)
769
770 CALL dbcsr_deallocate_matrix(zero)
771 CALL dbcsr_deallocate_matrix(tmp)
772
773 DEALLOCATE (stride)
774
775 CALL timestop(handle)
776
777 END SUBROUTINE rt_current
778
779! **************************************************************************************************
780!> \brief Interface routine to trigger writing of results available from normal
781!> SCF. Can write MO-dependent and MO free results (needed for call from
782!> the linear scaling code)
783!> Update: trigger also some of prints for time-dependent runs
784!> \param qs_env ...
785!> \param rtp ...
786!> \par History
787!> 2022-11 Update [Guillaume Le Breton]
788! **************************************************************************************************
789 SUBROUTINE write_available_results(qs_env, rtp)
790 TYPE(qs_environment_type), POINTER :: qs_env
791 TYPE(rt_prop_type), POINTER :: rtp
792
793 CHARACTER(len=*), PARAMETER :: routinen = 'write_available_results'
794
795 INTEGER :: handle
796 TYPE(qs_scf_env_type), POINTER :: scf_env
797
798 CALL timeset(routinen, handle)
799
800 CALL get_qs_env(qs_env, scf_env=scf_env)
801 IF (rtp%linear_scaling) THEN
802 CALL write_mo_free_results(qs_env)
803 ELSE
804 CALL write_mo_free_results(qs_env)
805 CALL write_mo_dependent_results(qs_env, scf_env)
806 ! Time-dependent MO print
807 CALL write_rtp_mos_to_output_unit(qs_env, rtp)
808 CALL write_rtp_mo_cubes(qs_env, rtp)
809 END IF
810
811 CALL timestop(handle)
812
813 END SUBROUTINE write_available_results
814
815! **************************************************************************************************
816!> \brief Print the field applied to the system. Either the electric
817!> field or the vector potential depending on the gauge used
818!> \param qs_env ...
819!> \param dft_section ...
820!> \par History
821!> 2023-01 Created [Guillaume Le Breton]
822! **************************************************************************************************
823 SUBROUTINE print_field_applied(qs_env, dft_section)
824 TYPE(qs_environment_type), POINTER :: qs_env
825 TYPE(section_vals_type), POINTER :: dft_section
826
827 CHARACTER(LEN=3), DIMENSION(3) :: rlab
828 CHARACTER(LEN=default_path_length) :: filename
829 INTEGER :: i, i_step, output_unit, unit_nr
830 LOGICAL :: new_file
831 REAL(kind=dp) :: field(3)
832 TYPE(cp_logger_type), POINTER :: logger
833 TYPE(dft_control_type), POINTER :: dft_control
834 TYPE(rt_prop_type), POINTER :: rtp
835
836 NULLIFY (dft_control)
837
838 logger => cp_get_default_logger()
839 output_unit = cp_logger_get_default_io_unit(logger)
840
841 CALL get_qs_env(qs_env, dft_control=dft_control, rtp=rtp)
842
843 i_step = rtp%istep
844
845 unit_nr = cp_print_key_unit_nr(logger, dft_section, &
846 "REAL_TIME_PROPAGATION%PRINT%FIELD", extension=".dat", is_new_file=new_file)
847
848 IF (output_unit > 0) THEN
849 rlab = [CHARACTER(LEN=3) :: "X", "Y", "Z"]
850 IF (unit_nr /= output_unit) THEN
851 INQUIRE (unit=unit_nr, name=filename)
852 WRITE (unit=output_unit, fmt="(/,T2,A,2(/,T3,A),/)") &
853 "FIELD", "The field applied is written to the file:", &
854 trim(filename)
855 ELSE
856 WRITE (unit=output_unit, fmt="(/,T2,A)") "FIELD APPLIED [a.u.]"
857 WRITE (unit=output_unit, fmt="(T5,3(A,A,E16.8,1X))") &
858 (trim(rlab(i)), "=", dft_control%rtp_control%field(i), i=1, 3)
859 END IF
860
861 IF (new_file) THEN
862 IF (dft_control%apply_efield_field) THEN
863 WRITE (unit=unit_nr, fmt='("#",5X,A,8X,A,3(6X,A))') "Step Nr.", "Time[fs]", " Field X", " Field Y", " Field Z"
864 ELSE IF (dft_control%apply_vector_potential) THEN
865 WRITE (unit=unit_nr, fmt='("#",5X,A,8X,A,6(6X,A))') "Step Nr.", "Time[fs]", " Field X", " Field Y", " Field Z", &
866 " Vec. Pot. X", " Vec. Pot. Y", " Vec. Pot. Z"
867 END IF
868 END IF
869
870 field = 0.0_dp
871 IF (dft_control%apply_efield_field) THEN
872 CALL make_field(dft_control, field, qs_env%sim_step, qs_env%sim_time)
873 WRITE (unit=unit_nr, fmt="(I10,F16.6,3(F16.8,1X))") qs_env%sim_step, qs_env%sim_time*femtoseconds, &
874 field(1), field(2), field(3)
875! DO i=1,3
876! IF (ABS(field(i))< 10E-10) field(i) = 0.0_dp
877! END IF
878 ELSE IF (dft_control%apply_vector_potential) THEN
879 WRITE (unit=unit_nr, fmt="(I10,F16.6,6(F16.8,1X))") qs_env%sim_step, qs_env%sim_time*femtoseconds, &
880 dft_control%rtp_control%field(1), dft_control%rtp_control%field(2), dft_control%rtp_control%field(3), &
881 dft_control%rtp_control%vec_pot(1), dft_control%rtp_control%vec_pot(2), dft_control%rtp_control%vec_pot(3)
882 END IF
883
884 END IF
885
886 CALL cp_print_key_finished_output(unit_nr, logger, dft_section, &
887 "REAL_TIME_PROPAGATION%PRINT%FIELD")
888
889 END SUBROUTINE print_field_applied
890
891! **************************************************************************************************
892!> \brief Print the components of the total energy used in an RTP calculation
893!> \param qs_env ...
894!> \param dft_section ...
895!> \par History
896!> 2024-02 Created [ANB]
897! **************************************************************************************************
898 SUBROUTINE print_rtp_energy_components(qs_env, dft_section)
899 TYPE(qs_environment_type), POINTER :: qs_env
900 TYPE(section_vals_type), POINTER :: dft_section
901
902 CHARACTER(LEN=default_path_length) :: filename
903 INTEGER :: i_step, output_unit, unit_nr
904 LOGICAL :: new_file
905 TYPE(cp_logger_type), POINTER :: logger
906 TYPE(dft_control_type), POINTER :: dft_control
907 TYPE(qs_energy_type), POINTER :: energy
908 TYPE(rt_prop_type), POINTER :: rtp
909
910 NULLIFY (dft_control, energy, rtp)
911
912 logger => cp_get_default_logger()
913 output_unit = cp_logger_get_default_io_unit(logger)
914
915 CALL get_qs_env(qs_env, dft_control=dft_control, rtp=rtp, energy=energy)
916 i_step = rtp%istep
917
918 unit_nr = cp_print_key_unit_nr(logger, dft_section, &
919 "REAL_TIME_PROPAGATION%PRINT%E_CONSTITUENTS", extension=".ener", &
920 file_action="WRITE", is_new_file=new_file)
921
922 IF (output_unit > 0) THEN
923 IF (unit_nr /= output_unit) THEN
924 INQUIRE (unit=unit_nr, name=filename)
925 WRITE (unit=output_unit, fmt="(/,T2,A,2(/,T3,A),/)") &
926 "ENERGY_CONSTITUENTS", "Total Energy constituents written to file:", &
927 trim(filename)
928 ELSE
929 WRITE (unit=output_unit, fmt="(/,T2,A)") "ENERGY_CONSTITUENTS"
930 END IF
931
932 IF (new_file) THEN
933 ! NOTE that these are not all terms contributing to the total energy for RTP, only a selection of those
934 ! most significant / impactful. Therefore the printed components likely will not add up to the total energy.
935 WRITE (unit=unit_nr, fmt='("#",5X,A,8X,A,10(6X,A))') "Step Nr.", "Time[fs]", &
936 "Total ener.[a.u.]", "core[a.u.] ", " overlap [a.u.]", "hartree[a.u.]", " exc. [a.u.] ", &
937 " hartree 1c[a.u.]", "exc 1c[a.u.] ", "exc admm[a.u.]", "exc 1c admm[a.u.]", "efield LG"
938
939 END IF
940 WRITE (unit=unit_nr, fmt="(I10,F20.6,10(F20.9))") &
941 qs_env%sim_step, qs_env%sim_time*femtoseconds, &
942 energy%total, energy%core, energy%core_overlap, energy%hartree, energy%exc, &
943 energy%hartree_1c, energy%exc1, energy%exc_aux_fit, energy%exc1_aux_fit, energy%efield_core
944
945 END IF
946
947 CALL cp_print_key_finished_output(unit_nr, logger, dft_section, &
948 "REAL_TIME_PROPAGATION%PRINT%E_CONSTITUENTS")
949
950 END SUBROUTINE print_rtp_energy_components
951
952END MODULE rt_propagation_output
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:81
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
kahan_sum::accurate_sum
Definition kahan_sum.F:41
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
pw_methods::pw_zero
Definition pw_methods.F:82
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
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_fm_basic_linalg
basic linear algebra operations for full matrices
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_scale_and_add
subroutine, public cp_fm_scale_and_add(alpha, matrix_a, beta, matrix_b)
calc A <- alpha*A + beta*B optimized for alpha == 1.0 (just add beta*B) and beta == 0....
Definition cp_fm_basic_linalg.F:167
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:125
cp_fm_struct::cp_fm_struct_double
subroutine, public cp_fm_struct_double(fmstruct, struct, context, col, row)
creates a struct with twice the number of blocks on each core. If matrix A has to be multiplied with ...
Definition cp_fm_struct.F:536
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
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_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_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_logger_get_default_unit_nr
recursive integer function, public cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
asks the default unit number of the given logger. try to use cp_logger_get_unit_nr
Definition cp_log_handling.F:567
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
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_iter_string
character(len=default_string_length) function, public cp_iter_string(iter_info, print_key, for_file)
returns the iteration string, a string that is useful to create unique filenames (once you trim it)
Definition cp_output_handling.F:517
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_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
cp_realspace_grid_cube
A wrapper around pw_to_cube() which accepts particle_list_type.
Definition cp_realspace_grid_cube.F:12
cp_realspace_grid_cube::cp_pw_to_cube
subroutine, public cp_pw_to_cube(pw, unit_nr, title, particles, stride, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_cube.F:45
efield_utils
all routins needed for a nonperiodic electric field
Definition efield_utils.F:12
efield_utils::make_field
subroutine, public make_field(dft_control, field, sim_step, sim_time)
computes the amplitude of the efield within a given envelop
Definition efield_utils.F:118
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::ehrenfest
integer, parameter, public ehrenfest
Definition input_constants.F:121
input_constants::real_time_propagation
integer, parameter, public real_time_propagation
Definition input_constants.F:121
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_get_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:989
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:724
kahan_sum
sums arrays of real/complex numbers with much reduced round-off as compared to a naive implementation...
Definition kahan_sum.F:29
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:106
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_list_types
represent a simple array based list of the given type
Definition particle_list_types.F:15
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::femtoseconds
real(kind=dp), parameter, public femtoseconds
Definition physcon.F:153
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_methods
Definition pw_methods.F:25
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_energy_types
Definition qs_energy_types.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_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:864
qs_linres_current
given the response wavefunctions obtained by the application of the (rxp), p, and ((dk-dl)xp) operato...
Definition qs_linres_current.F:17
qs_linres_current::calculate_jrho_resp
subroutine, public calculate_jrho_resp(mat_d0, mat_jp, mat_jp_rii, mat_jp_riii, ib, idir, current_rs, current_gs, qs_env, current_env, soft_valid, retain_rsgrid)
Calculation of the idir component of the response current density in the presence of a constant magne...
Definition qs_linres_current.F:578
qs_linres_types
Type definitiona for linear response calculations.
Definition qs_linres_types.F:12
qs_mo_io
Definition and initialisation of the mo data type.
Definition qs_mo_io.F:21
qs_mo_io::write_rt_mos_to_restart
subroutine, public write_rt_mos_to_restart(mo_array, rt_mos, particle_set, dft_section, qs_kind_set)
...
Definition qs_mo_io.F:233
qs_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_post_gpw
Does all kind of post scf calculations for GPW/GAPW.
Definition qs_scf_post_gpw.F:15
qs_scf_post_gpw::write_mo_free_results
subroutine, public write_mo_free_results(qs_env)
Write QS results always available (if switched on through the print_keys) Can be called from ls_scf.
Definition qs_scf_post_gpw.F:1881
qs_scf_post_gpw::qs_scf_post_moments
subroutine, public qs_scf_post_moments(input, logger, qs_env, output_unit)
Computes and prints electric moments.
Definition qs_scf_post_gpw.F:1198
qs_scf_post_gpw::write_mo_dependent_results
subroutine, public write_mo_dependent_results(qs_env, scf_env)
Write QS results available if MO's are present (if switched on through the print_keys) Writes only MO...
Definition qs_scf_post_gpw.F:1683
qs_scf_post_tb
Does all kind of post scf calculations for DFTB.
Definition qs_scf_post_tb.F:15
qs_scf_post_tb::scf_post_calculation_tb
subroutine, public scf_post_calculation_tb(qs_env, tb_type, no_mos)
collects possible post - scf calculations and prints info / computes properties.
Definition qs_scf_post_tb.F:164
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
rt_projection_mo_utils
Function related to MO projection in RTP calculations.
Definition rt_projection_mo_utils.F:12
rt_projection_mo_utils::compute_and_write_proj_mo
subroutine, public compute_and_write_proj_mo(qs_env, mos_new, proj_mo, n_proj)
Compute the projection of the current MO coefficients on reference ones and write the results.
Definition rt_projection_mo_utils.F:384
rt_propagation_output
Routine for the real time propagation output.
Definition rt_propagation_output.F:13
rt_propagation_output::report_density_occupation
subroutine, public report_density_occupation(filter_eps, rho)
Reports the sparsity pattern of the complex density matrix.
Definition rt_propagation_output.F:571
rt_propagation_output::rt_prop_output
subroutine, public rt_prop_output(qs_env, run_type, delta_iter, used_time)
...
Definition rt_propagation_output.F:112
rt_propagation_output::rt_convergence
subroutine, public rt_convergence(rtp, matrix_s, delta_mos, delta_eps)
computes the convergence criterion for RTP and EMD
Definition rt_propagation_output.F:357
rt_propagation_output::rt_convergence_density
subroutine, public rt_convergence_density(rtp, delta_p, delta_eps)
computes the convergence criterion for RTP and EMD based on the density matrix
Definition rt_propagation_output.F:468
rt_propagation_types
Types and set_get for real time propagation depending on runtype and diagonalization method different...
Definition rt_propagation_types.F:21
rt_propagation_types::get_rtp
subroutine, public get_rtp(rtp, exp_h_old, exp_h_new, h_last_iter, rho_old, rho_next, rho_new, mos, mos_new, mos_old, mos_next, s_inv, s_half, s_minus_half, b_mat, c_mat, propagator_matrix, mixing, mixing_factor, s_der, dt, nsteps, sinvh, sinvh_imag, sinvb, admm_mos)
...
Definition rt_propagation_types.F:408
rt_propagation_utils
Routines needed for EMD.
Definition rt_propagation_utils.F:13
rt_propagation_utils::write_rtp_mos_to_output_unit
subroutine, public write_rtp_mos_to_output_unit(qs_env, rtp)
...
Definition rt_propagation_utils.F:622
rt_propagation_utils::write_rtp_mo_cubes
subroutine, public write_rtp_mo_cubes(qs_env, rtp)
Write the time dependent amplitude of the MOs in real grid. Very close to qs_scf_post_gpw/qs_scf_post...
Definition rt_propagation_utils.F:721
rt_propagation_utils::calculate_p_imaginary
subroutine, public calculate_p_imaginary(qs_env, rtp, matrix_p_im, keep_sparsity)
...
Definition rt_propagation_utils.F:571
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cp_control_types::dft_control_type
Definition cp_control_types.F:559
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
message_passing::mp_comm_type
Definition message_passing.F:189
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_linres_types::current_env_type
Definition qs_linres_types.F:94
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:95
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
rt_propagation_types::rt_prop_type
Definition rt_propagation_types.F:76