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 Input/output from the propagation via RT-BSE method.
10 : !> \author Stepan Marek (08.24)
11 : ! **************************************************************************************************
12 :
13 : MODULE rt_bse_io
14 : USE cp_fm_types, ONLY: cp_fm_type, &
15 : cp_fm_read_unformatted, &
16 : cp_fm_write_unformatted, &
17 : cp_fm_write_formatted
18 : USE cp_cfm_types, ONLY: cp_cfm_type, &
19 : cp_fm_to_cfm, &
20 : cp_cfm_to_fm
21 : USE kinds, ONLY: dp, &
22 : default_path_length
23 : USE cp_fm_basic_linalg, ONLY: cp_fm_trace, &
24 : cp_fm_transpose
25 : USE cp_log_handling, ONLY: cp_logger_type, &
26 : cp_get_default_logger
27 : USE cp_output_handling, ONLY: cp_print_key_unit_nr, &
28 : cp_print_key_finished_output, &
29 : cp_print_key_generate_filename, &
30 : low_print_level, &
31 : medium_print_level
32 : USE input_section_types, ONLY: section_vals_type
33 : USE rt_bse_types, ONLY: rtbse_env_type, &
34 : multiply_cfm_fm, &
35 : multiply_fm_cfm
36 : USE cp_files, ONLY: open_file, &
37 : file_exists, &
38 : close_file
39 : USE input_constants, ONLY: do_exact, &
40 : do_bch, &
41 : rtp_bse_ham_g0w0, &
42 : rtp_bse_ham_ks, &
43 : use_rt_restart
44 : USE physcon, ONLY: femtoseconds
45 : USE rt_propagation_output, ONLY: print_moments
46 :
47 : #include "../base/base_uses.f90"
48 :
49 : IMPLICIT NONE
50 :
51 : PRIVATE
52 :
53 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = "rt_bse_io"
54 :
55 : #:include "rt_bse_macros.fypp"
56 :
57 : PUBLIC :: output_moments, &
58 : output_field, &
59 : read_field, &
60 : output_mos_contravariant, &
61 : output_mos_covariant, &
62 : output_restart, &
63 : read_restart, &
64 : print_etrs_info_header, &
65 : print_etrs_info, &
66 : print_timestep_info, &
67 : print_rtbse_header_info
68 :
69 : CONTAINS
70 :
71 : ! **************************************************************************************************
72 : !> \brief Writes the header and basic info to the standard output
73 : !> \param rtbse_env Entry point - rtbse environment
74 : ! **************************************************************************************************
75 12 : SUBROUTINE print_rtbse_header_info(rtbse_env)
76 : TYPE(rtbse_env_type) :: rtbse_env
77 : TYPE(cp_logger_type), POINTER :: logger
78 :
79 12 : logger => cp_get_default_logger()
80 :
81 12 : IF (rtbse_env%unit_nr > 0) THEN
82 6 : WRITE (rtbse_env%unit_nr, *) ''
83 : WRITE (rtbse_env%unit_nr, '(A)') ' /-----------------------------------------------'// &
84 6 : '------------------------------\'
85 : WRITE (rtbse_env%unit_nr, '(A)') ' | '// &
86 6 : ' |'
87 : WRITE (rtbse_env%unit_nr, '(A)') ' | Real Time Bethe-Salpeter Propagation'// &
88 6 : ' |'
89 : WRITE (rtbse_env%unit_nr, '(A)') ' | '// &
90 6 : ' |'
91 : WRITE (rtbse_env%unit_nr, '(A)') ' \-----------------------------------------------'// &
92 6 : '------------------------------/'
93 6 : WRITE (rtbse_env%unit_nr, *) ''
94 :
95 : ! Methods used
96 6 : WRITE (rtbse_env%unit_nr, '(A19)', advance="no") ' Exponential method'
97 12 : SELECT CASE (rtbse_env%mat_exp_method)
98 : CASE (do_bch)
99 6 : WRITE (rtbse_env%unit_nr, '(A61)') 'BCH'
100 : CASE (do_exact)
101 6 : WRITE (rtbse_env%unit_nr, '(A61)') 'EXACT'
102 : END SELECT
103 :
104 6 : WRITE (rtbse_env%unit_nr, '(A22)', advance="no") ' Reference Hamiltonian'
105 12 : SELECT CASE (rtbse_env%ham_reference_type)
106 : CASE (rtp_bse_ham_g0w0)
107 6 : WRITE (rtbse_env%unit_nr, '(A58)') 'G0W0'
108 : CASE (rtp_bse_ham_ks)
109 6 : WRITE (rtbse_env%unit_nr, '(A58)') 'Kohn-Sham'
110 : END SELECT
111 :
112 6 : WRITE (rtbse_env%unit_nr, '(A18,L62)') ' Apply delta pulse', &
113 12 : rtbse_env%dft_control%rtp_control%apply_delta_pulse
114 :
115 6 : WRITE (rtbse_env%unit_nr, '(A)') ''
116 : END IF
117 :
118 12 : END SUBROUTINE print_rtbse_header_info
119 :
120 : ! **************************************************************************************************
121 : !> \brief Writes the update after single etrs iteration - only for log level > medium
122 : !> \param rtbse_env Entry point - rtbse environment
123 : ! **************************************************************************************************
124 1510 : SUBROUTINE print_etrs_info(rtbse_env, step, metric)
125 : TYPE(rtbse_env_type) :: rtbse_env
126 : INTEGER :: step
127 : REAL(kind=dp) :: metric
128 : TYPE(cp_logger_type), POINTER :: logger
129 :
130 1510 : logger => cp_get_default_logger()
131 :
132 1510 : IF (logger%iter_info%print_level > medium_print_level .AND. rtbse_env%unit_nr > 0) THEN
133 0 : WRITE (rtbse_env%unit_nr, '(A7,I5, E20.8E3)') ' RTBSE|', step, metric
134 : END IF
135 :
136 1510 : END SUBROUTINE print_etrs_info
137 : ! **************************************************************************************************
138 : !> \brief Writes the header for the etrs iteration updates - only for log level > medium
139 : !> \param rtbse_env Entry point - rtbse environment
140 : ! **************************************************************************************************
141 556 : SUBROUTINE print_etrs_info_header(rtbse_env)
142 : TYPE(rtbse_env_type) :: rtbse_env
143 : TYPE(cp_logger_type), POINTER :: logger
144 :
145 556 : logger => cp_get_default_logger()
146 :
147 556 : IF (logger%iter_info%print_level > medium_print_level .AND. rtbse_env%unit_nr > 0) THEN
148 0 : WRITE (rtbse_env%unit_nr, '(A13, A20)') ' RTBSE| Iter.', 'Convergence'
149 : END IF
150 :
151 556 : END SUBROUTINE print_etrs_info_header
152 : ! **************************************************************************************************
153 : !> \brief Writes the header for the etrs iteration updates - only for log level > low
154 : !> \param rtbse_env Entry point - rtbse environment
155 : ! **************************************************************************************************
156 556 : SUBROUTINE print_timestep_info(rtbse_env, step, convergence, electron_num_re, etrs_num)
157 : TYPE(rtbse_env_type) :: rtbse_env
158 : INTEGER :: step
159 : REAL(kind=dp) :: convergence
160 : REAL(kind=dp) :: electron_num_re
161 : INTEGER :: etrs_num
162 : TYPE(cp_logger_type), POINTER :: logger
163 :
164 556 : logger => cp_get_default_logger()
165 :
166 556 : IF (logger%iter_info%print_level > low_print_level .AND. rtbse_env%unit_nr > 0) THEN
167 278 : WRITE (rtbse_env%unit_nr, '(A23,A20,A20,A17)') " RTBSE| Simulation step", "Convergence", &
168 556 : "Electron number", "ETRS Iterations"
169 278 : WRITE (rtbse_env%unit_nr, '(A7,I16,E20.8E3,E20.8E3,I17)') ' RTBSE|', step, convergence, &
170 556 : electron_num_re, etrs_num
171 : END IF
172 :
173 556 : END SUBROUTINE print_timestep_info
174 :
175 : ! **************************************************************************************************
176 : !> \brief Outputs the matrix in MO basis for matrix coefficients corresponding to contravariant
177 : !> operator, i.e. density matrix
178 : !> \param rtbse_env Entry point - gwbse environment
179 : !> \param rho Density matrix in AO basis
180 : !> \param rtp_section RTP input section
181 : ! **************************************************************************************************
182 556 : SUBROUTINE output_mos_contravariant(rtbse_env, rho, print_key_section)
183 : TYPE(rtbse_env_type) :: rtbse_env
184 : TYPE(cp_cfm_type), DIMENSION(:), POINTER :: rho
185 : TYPE(section_vals_type), POINTER :: print_key_section
186 : TYPE(cp_logger_type), POINTER :: logger
187 : INTEGER :: j, rho_unit_re, rho_unit_im
188 : CHARACTER(len=14), DIMENSION(4) :: file_labels
189 :
190 556 : file_labels(1) = "_SPIN_A_RE.dat"
191 556 : file_labels(2) = "_SPIN_A_IM.dat"
192 556 : file_labels(3) = "_SPIN_B_RE.dat"
193 556 : file_labels(4) = "_SPIN_B_IM.dat"
194 556 : logger => cp_get_default_logger()
195 : ! Start by multiplying the current density by MOS
196 1112 : DO j = 1, rtbse_env%n_spin
197 556 : rho_unit_re = cp_print_key_unit_nr(logger, print_key_section, extension=file_labels(2*j - 1))
198 556 : rho_unit_im = cp_print_key_unit_nr(logger, print_key_section, extension=file_labels(2*j))
199 : ! Transform the density matrix into molecular orbitals basis and print it out
200 : ! S * rho
201 : CALL multiply_fm_cfm("N", "N", rtbse_env%n_ao, rtbse_env%n_ao, rtbse_env%n_ao, &
202 : 1.0_dp, rtbse_env%S_fm, rho(j), &
203 556 : 0.0_dp, rtbse_env%rho_workspace(1))
204 : ! C^T * S * rho
205 : CALL multiply_fm_cfm("T", "N", rtbse_env%n_ao, rtbse_env%n_ao, rtbse_env%n_ao, &
206 : 1.0_dp, rtbse_env%bs_env%fm_mo_coeff_Gamma(j), rtbse_env%rho_workspace(1), &
207 556 : 0.0_dp, rtbse_env%rho_workspace(2))
208 : ! C^T * S * rho * S
209 : CALL multiply_cfm_fm("N", "N", rtbse_env%n_ao, rtbse_env%n_ao, rtbse_env%n_ao, &
210 : 1.0_dp, rtbse_env%rho_workspace(2), rtbse_env%S_fm, &
211 556 : 0.0_dp, rtbse_env%rho_workspace(1))
212 : ! C^T * S * rho * S * C
213 : CALL multiply_cfm_fm("N", "N", rtbse_env%n_ao, rtbse_env%n_ao, rtbse_env%n_ao, &
214 : 1.0_dp, rtbse_env%rho_workspace(1), rtbse_env%bs_env%fm_mo_coeff_Gamma(j), &
215 556 : 0.0_dp, rtbse_env%rho_workspace(2))
216 : ! Print real and imaginary parts separately
217 : CALL cp_cfm_to_fm(rtbse_env%rho_workspace(2), &
218 556 : rtbse_env%real_workspace(1), rtbse_env%real_workspace(2))
219 556 : CALL cp_fm_write_formatted(rtbse_env%real_workspace(1), rho_unit_re)
220 556 : CALL cp_fm_write_formatted(rtbse_env%real_workspace(2), rho_unit_im)
221 556 : CALL cp_print_key_finished_output(rho_unit_re, logger, print_key_section)
222 1112 : CALL cp_print_key_finished_output(rho_unit_im, logger, print_key_section)
223 : END DO
224 556 : END SUBROUTINE output_mos_contravariant
225 : ! **************************************************************************************************
226 : !> \brief Outputs the matrix in MO basis for matrix components corresponding to covariant representation,
227 : !> i.e. the Hamiltonian matrix
228 : !> \param rtbse_env Entry point - gwbse environment
229 : !> \param cohsex cohsex matrix in AO basis, covariant representation
230 : !> \param rtp_section RTP input section
231 : ! **************************************************************************************************
232 0 : SUBROUTINE output_mos_covariant(rtbse_env, ham, print_key_section)
233 : TYPE(rtbse_env_type) :: rtbse_env
234 : TYPE(cp_cfm_type), DIMENSION(:), POINTER :: ham
235 : TYPE(section_vals_type), POINTER :: print_key_section
236 : TYPE(cp_logger_type), POINTER :: logger
237 : INTEGER :: j, rho_unit_re, rho_unit_im
238 : CHARACTER(len=21), DIMENSION(4) :: file_labels
239 :
240 0 : file_labels(1) = "_SPIN_A_RE.dat"
241 0 : file_labels(2) = "_SPIN_A_IM.dat"
242 0 : file_labels(3) = "_SPIN_B_RE.dat"
243 0 : file_labels(4) = "_SPIN_B_IM.dat"
244 0 : logger => cp_get_default_logger()
245 0 : DO j = 1, rtbse_env%n_spin
246 0 : rho_unit_re = cp_print_key_unit_nr(logger, print_key_section, extension=file_labels(2*j - 1))
247 0 : rho_unit_im = cp_print_key_unit_nr(logger, print_key_section, extension=file_labels(2*j))
248 : ! C^T * cohsex
249 : CALL multiply_fm_cfm("T", "N", rtbse_env%n_ao, rtbse_env%n_ao, rtbse_env%n_ao, &
250 : 1.0_dp, rtbse_env%bs_env%fm_mo_coeff_Gamma(j), ham(j), &
251 0 : 0.0_dp, rtbse_env%rho_workspace(1))
252 : ! C^T * cohsex * C
253 : CALL multiply_cfm_fm("N", "N", rtbse_env%n_ao, rtbse_env%n_ao, rtbse_env%n_ao, &
254 : 1.0_dp, rtbse_env%rho_workspace(1), rtbse_env%bs_env%fm_mo_coeff_Gamma(j), &
255 0 : 0.0_dp, rtbse_env%rho_workspace(2))
256 : ! Print real and imaginary parts separately
257 : CALL cp_cfm_to_fm(rtbse_env%rho_workspace(2), &
258 0 : rtbse_env%real_workspace(1), rtbse_env%real_workspace(2))
259 0 : CALL cp_fm_write_formatted(rtbse_env%real_workspace(1), rho_unit_re)
260 0 : CALL cp_fm_write_formatted(rtbse_env%real_workspace(2), rho_unit_im)
261 0 : CALL cp_print_key_finished_output(rho_unit_re, logger, print_key_section)
262 0 : CALL cp_print_key_finished_output(rho_unit_im, logger, print_key_section)
263 : END DO
264 0 : END SUBROUTINE output_mos_covariant
265 : ! **************************************************************************************************
266 : !> \brief Prints the current field components into a file provided by input
267 : !> \param rtbse_env Entry point - gwbse environment
268 : !> \param rtp_section RTP input section
269 : ! **************************************************************************************************
270 562 : SUBROUTINE output_field(rtbse_env)
271 : TYPE(rtbse_env_type) :: rtbse_env
272 : TYPE(cp_logger_type), POINTER :: logger
273 : INTEGER :: field_unit, n, i
274 :
275 : ! Get logger
276 562 : logger => cp_get_default_logger()
277 : ! Get file descriptor
278 562 : field_unit = cp_print_key_unit_nr(logger, rtbse_env%field_section, extension=".dat")
279 : ! If the file descriptor is non-zero, output field
280 : ! TODO : Output also in SI
281 562 : IF (field_unit /= -1) THEN
282 0 : WRITE (field_unit, '(E20.8E3,E20.8E3,E20.8E3,E20.8E3)') rtbse_env%sim_time*femtoseconds, &
283 0 : rtbse_env%field(1), rtbse_env%field(2), rtbse_env%field(3)
284 : END IF
285 : ! Write the output to memory for FT
286 : ! Need the absolute index
287 562 : n = rtbse_env%sim_step - rtbse_env%sim_start_orig + 1
288 2248 : DO i = 1, 3
289 2248 : rtbse_env%field_trace(i, n) = CMPLX(rtbse_env%field(i), 0.0, kind=dp)
290 : END DO
291 562 : rtbse_env%time_trace(n) = rtbse_env%sim_time
292 562 : CALL cp_print_key_finished_output(field_unit, logger, rtbse_env%field_section)
293 :
294 562 : END SUBROUTINE output_field
295 : ! **************************************************************************************************
296 : !> \brief Reads the field from the files provided by input - useful for the continuation run
297 : !> \param rtbse_env Entry point - gwbse environment
298 : !> \param rtp_section RTP input section
299 : ! **************************************************************************************************
300 12 : SUBROUTINE read_field(rtbse_env)
301 : TYPE(rtbse_env_type) :: rtbse_env
302 : TYPE(cp_logger_type), POINTER :: logger
303 : CHARACTER(len=default_path_length) :: save_name
304 : INTEGER :: k, n, field_unit
305 : REAL(kind=dp), DIMENSION(3) :: real_field
306 :
307 : ! Get logger
308 12 : logger => cp_get_default_logger()
309 : ! Get file name
310 12 : save_name = cp_print_key_generate_filename(logger, rtbse_env%field_section, extension=".dat", my_local=.FALSE.)
311 12 : IF (file_exists(save_name)) THEN
312 : CALL open_file(save_name, file_status="OLD", file_form="FORMATTED", file_action="READ", &
313 0 : unit_number=field_unit)
314 0 : DO k = rtbse_env%sim_start_orig, rtbse_env%sim_start
315 0 : n = k - rtbse_env%sim_start_orig + 1
316 0 : READ (field_unit, '(E20.8E3,E20.8E3,E20.8E3,E20.8E3)') rtbse_env%time_trace(n), &
317 0 : real_field(1), real_field(2), real_field(3)
318 0 : rtbse_env%field_trace(:, n) = CMPLX(real_field(:), 0.0, kind=dp)
319 : ! Set the time units back to atomic units
320 0 : rtbse_env%time_trace(n) = rtbse_env%time_trace(n)/femtoseconds
321 : END DO
322 0 : CALL close_file(field_unit)
323 12 : ELSE IF (.NOT. rtbse_env%dft_control%rtp_control%apply_delta_pulse .AND. &
324 : rtbse_env%dft_control%rtp_control%initial_wfn == use_rt_restart) THEN
325 2 : CPWARN("Restart without RT field file - unknown field trace set to zero.")
326 : END IF
327 12 : END SUBROUTINE read_field
328 :
329 : ! **************************************************************************************************
330 : !> \brief Outputs the expectation value of moments from a given density matrix
331 : !> \note Moments matrix is provided by the rtbse_env, uses rho_workspace(1:3)
332 : !> \param rtbse_env Entry point - gwbse environment
333 : !> \param rho Density matrix in AO basis
334 : !> \param rtp_section RTP section of the input parameters, where moments destination may be present
335 : ! **************************************************************************************************
336 562 : SUBROUTINE output_moments(rtbse_env, rho)
337 : TYPE(rtbse_env_type) :: rtbse_env
338 : TYPE(cp_cfm_type), DIMENSION(:), POINTER :: rho
339 : INTEGER :: i, j, n
340 : REAL(kind=dp), DIMENSION(3) :: moments_re
341 :
342 562 : n = rtbse_env%sim_step - rtbse_env%sim_start_orig + 1
343 :
344 1124 : DO j = 1, rtbse_env%n_spin
345 : ! Need to transpose due to the definition of trace function
346 562 : CALL cp_cfm_to_fm(msource=rho(j), mtargetr=rtbse_env%real_workspace(2))
347 2248 : DO i = 1, 3
348 : ! Moments should be symmetric, test without transopose?
349 1686 : CALL cp_fm_transpose(rtbse_env%moments(i), rtbse_env%real_workspace(1))
350 1686 : CALL cp_fm_trace(rtbse_env%real_workspace(1), rtbse_env%real_workspace(2), moments_re(i))
351 : ! Scale by spin degeneracy and electron charge
352 1686 : moments_re(i) = -moments_re(i)*rtbse_env%spin_degeneracy
353 2248 : rtbse_env%moments_trace(j, i, n) = CMPLX(moments_re(i), 0.0, kind=dp)
354 : END DO
355 : ! Same for imaginary part
356 562 : CALL cp_cfm_to_fm(msource=rho(j), mtargeti=rtbse_env%real_workspace(2))
357 2810 : DO i = 1, 3
358 1686 : CALL cp_fm_transpose(rtbse_env%moments(i), rtbse_env%real_workspace(1))
359 1686 : CALL cp_fm_trace(rtbse_env%real_workspace(1), rtbse_env%real_workspace(2), moments_re(i))
360 : ! Scale by spin degeneracy and electron charge
361 1686 : moments_re(i) = -moments_re(i)*rtbse_env%spin_degeneracy
362 2248 : rtbse_env%moments_trace(j, i, n) = rtbse_env%moments_trace(j, i, n) + CMPLX(0.0, moments_re(i), kind=dp)
363 : END DO
364 : END DO
365 : ! Output to the file
366 : CALL print_moments(rtbse_env%moments_section, rtbse_env%unit_nr, rtbse_env%moments_trace(:, :, n), &
367 562 : rtbse_env%sim_time, .TRUE.)
368 562 : END SUBROUTINE output_moments
369 : ! **************************************************************************************************
370 : !> \brief Outputs the restart info (last finished iteration step) + restard density matrix
371 : !> \param restart_section Print key section for the restart files
372 : !> \param rho Density matrix in AO basis
373 : !> \param time_index Time index to be written into the info file
374 : ! **************************************************************************************************
375 556 : SUBROUTINE output_restart(rtbse_env, rho, time_index)
376 : TYPE(rtbse_env_type), POINTER :: rtbse_env
377 : TYPE(cp_cfm_type), DIMENSION(:), POINTER :: rho
378 : INTEGER :: time_index
379 556 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: workspace
380 : CHARACTER(len=17), DIMENSION(4) :: file_labels
381 : TYPE(cp_logger_type), POINTER :: logger
382 : INTEGER :: rho_unit_nr, i
383 :
384 : ! Default labels distinguishing up to two spin species and real/imaginary parts
385 556 : file_labels(1) = "_SPIN_A_RE.matrix"
386 556 : file_labels(2) = "_SPIN_A_IM.matrix"
387 556 : file_labels(3) = "_SPIN_B_RE.matrix"
388 556 : file_labels(4) = "_SPIN_B_IM.matrix"
389 :
390 1112 : logger => cp_get_default_logger()
391 :
392 556 : workspace => rtbse_env%real_workspace
393 :
394 1112 : DO i = 1, rtbse_env%n_spin
395 556 : CALL cp_cfm_to_fm(rho(i), workspace(1), workspace(2))
396 : ! Real part
397 : rho_unit_nr = cp_print_key_unit_nr(logger, rtbse_env%restart_section, extension=file_labels(2*i - 1), &
398 556 : file_form="UNFORMATTED", file_position="REWIND")
399 556 : CALL cp_fm_write_unformatted(workspace(1), rho_unit_nr)
400 556 : CALL cp_print_key_finished_output(rho_unit_nr, logger, rtbse_env%restart_section)
401 : ! Imag part
402 : rho_unit_nr = cp_print_key_unit_nr(logger, rtbse_env%restart_section, extension=file_labels(2*i), &
403 556 : file_form="UNFORMATTED", file_position="REWIND")
404 556 : CALL cp_fm_write_unformatted(workspace(2), rho_unit_nr)
405 556 : CALL cp_print_key_finished_output(rho_unit_nr, logger, rtbse_env%restart_section)
406 : ! Info
407 : rho_unit_nr = cp_print_key_unit_nr(logger, rtbse_env%restart_section, extension=".info", &
408 556 : file_form="UNFORMATTED", file_position="REWIND")
409 556 : IF (rho_unit_nr > 0) WRITE (rho_unit_nr) time_index
410 1112 : CALL cp_print_key_finished_output(rho_unit_nr, logger, rtbse_env%restart_section)
411 : END DO
412 556 : END SUBROUTINE output_restart
413 : ! **************************************************************************************************
414 : !> \brief Reads the density matrix from restart files and updates the starting time
415 : !> \param restart_section Print key section for the restart files
416 : !> \param rho Density matrix in AO basis
417 : !> \param time_index Time index to be written into the info file
418 : ! **************************************************************************************************
419 6 : SUBROUTINE read_restart(rtbse_env)
420 : TYPE(rtbse_env_type), POINTER :: rtbse_env
421 : TYPE(cp_logger_type), POINTER :: logger
422 : CHARACTER(len=default_path_length) :: save_name, save_name_2
423 : INTEGER :: rho_unit_nr, j
424 : CHARACTER(len=17), DIMENSION(4) :: file_labels
425 :
426 : ! This allows the delta kick and output of moment at time 0 in all cases
427 : ! except the case when both imaginary and real parts of the density are read
428 6 : rtbse_env%restart_extracted = .FALSE.
429 6 : logger => cp_get_default_logger()
430 : ! Start by probing/loading info file
431 6 : save_name = cp_print_key_generate_filename(logger, rtbse_env%restart_section, extension=".info", my_local=.FALSE.)
432 6 : IF (file_exists(save_name)) THEN
433 : CALL open_file(save_name, file_status="OLD", file_form="UNFORMATTED", file_action="READ", &
434 6 : unit_number=rho_unit_nr)
435 6 : READ (rho_unit_nr) rtbse_env%sim_start
436 6 : CALL close_file(rho_unit_nr)
437 9 : IF (rtbse_env%unit_nr > 0) WRITE (rtbse_env%unit_nr, '(A31,I25,A24)') " RTBSE| Starting from timestep ", &
438 6 : rtbse_env%sim_start, ", delta kick NOT applied"
439 : ELSE
440 0 : CPWARN("Restart required but no info file found - starting from sim_step given in input")
441 : END IF
442 :
443 : ! Default labels distinguishing up to two spin species and real/imaginary parts
444 6 : file_labels(1) = "_SPIN_A_RE.matrix"
445 6 : file_labels(2) = "_SPIN_A_IM.matrix"
446 6 : file_labels(3) = "_SPIN_B_RE.matrix"
447 6 : file_labels(4) = "_SPIN_B_IM.matrix"
448 12 : DO j = 1, rtbse_env%n_spin
449 : save_name = cp_print_key_generate_filename(logger, rtbse_env%restart_section, &
450 6 : extension=file_labels(2*j - 1), my_local=.FALSE.)
451 : save_name_2 = cp_print_key_generate_filename(logger, rtbse_env%restart_section, &
452 6 : extension=file_labels(2*j), my_local=.FALSE.)
453 12 : IF (file_exists(save_name) .AND. file_exists(save_name_2)) THEN
454 : CALL open_file(save_name, file_status="OLD", file_form="UNFORMATTED", file_action="READ", &
455 6 : unit_number=rho_unit_nr)
456 6 : CALL cp_fm_read_unformatted(rtbse_env%real_workspace(1), rho_unit_nr)
457 6 : CALL close_file(rho_unit_nr)
458 : CALL open_file(save_name_2, file_status="OLD", file_form="UNFORMATTED", file_action="READ", &
459 6 : unit_number=rho_unit_nr)
460 6 : CALL cp_fm_read_unformatted(rtbse_env%real_workspace(2), rho_unit_nr)
461 6 : CALL close_file(rho_unit_nr)
462 : CALL cp_fm_to_cfm(rtbse_env%real_workspace(1), rtbse_env%real_workspace(2), &
463 6 : rtbse_env%rho(j))
464 6 : rtbse_env%restart_extracted = .TRUE.
465 : ELSE
466 0 : CPWARN("Restart without some restart matrices - starting from SCF density.")
467 : END IF
468 : END DO
469 6 : END SUBROUTINE read_restart
470 : END MODULE rt_bse_io
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