Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Routines for the real time propagation.
10 : !> \author Florian Schiffmann (02.09)
11 : ! **************************************************************************************************
12 :
13 : MODULE rt_propagation
14 : USE bibliography, ONLY: Andermatt2016,&
15 : cite_reference
16 : USE cell_types, ONLY: cell_type
17 : USE cp_control_types, ONLY: dft_control_type,&
18 : rtp_control_type
19 : USE cp_dbcsr_api, ONLY: dbcsr_copy,&
20 : dbcsr_create,&
21 : dbcsr_p_type,&
22 : dbcsr_release,&
23 : dbcsr_set
24 : USE cp_external_control, ONLY: external_control
25 : USE cp_fm_types, ONLY: cp_fm_set_all,&
26 : cp_fm_to_fm,&
27 : cp_fm_type
28 : USE cp_log_handling, ONLY: cp_get_default_logger,&
29 : cp_logger_get_default_io_unit,&
30 : cp_logger_get_default_unit_nr,&
31 : cp_logger_type,&
32 : cp_to_string
33 : USE cp_output_handling, ONLY: cp_add_iter_level,&
34 : cp_iterate,&
35 : cp_p_file,&
36 : cp_print_key_generate_filename,&
37 : cp_print_key_should_output,&
38 : cp_print_key_unit_nr,&
39 : cp_rm_iter_level
40 : USE efield_utils, ONLY: calculate_ecore_efield
41 : USE force_env_methods, ONLY: force_env_calc_energy_force
42 : USE force_env_types, ONLY: force_env_get,&
43 : force_env_type
44 : USE global_types, ONLY: global_environment_type
45 : USE hfx_admm_utils, ONLY: hfx_admm_init
46 : USE input_constants, ONLY: real_time_propagation,&
47 : use_restart_wfn,&
48 : use_rt_restart,&
49 : use_scf_wfn
50 : USE input_cp2k_restarts, ONLY: write_restart
51 : USE input_section_types, ONLY: section_vals_get,&
52 : section_vals_get_subs_vals,&
53 : section_vals_type,&
54 : section_vals_val_get,&
55 : section_vals_val_set
56 : USE kinds, ONLY: default_path_length,&
57 : dp
58 : USE machine, ONLY: m_walltime
59 : USE md_environment_types, ONLY: md_environment_type
60 : USE moments_utils, ONLY: get_reference_point
61 : USE pw_env_types, ONLY: pw_env_type
62 : USE qs_core_hamiltonian, ONLY: qs_matrix_h_allocate_imag_from_real
63 : USE qs_energy_init, ONLY: qs_energies_init
64 : USE qs_energy_types, ONLY: qs_energy_type
65 : USE qs_environment_types, ONLY: get_qs_env,&
66 : qs_environment_type
67 : USE qs_external_potential, ONLY: external_c_potential,&
68 : external_e_potential
69 : USE qs_ks_methods, ONLY: qs_ks_allocate_basics,&
70 : qs_ks_update_qs_env
71 : USE qs_ks_types, ONLY: qs_ks_did_change,&
72 : qs_ks_env_type,&
73 : set_ks_env
74 : USE qs_mo_io, ONLY: wfn_restart_file_name
75 : USE qs_mo_types, ONLY: get_mo_set,&
76 : init_mo_set,&
77 : mo_set_type
78 : USE qs_moments, ONLY: build_local_moment_matrix
79 : USE qs_rho_methods, ONLY: allocate_rho_ao_imag_from_real
80 : USE qs_rho_types, ONLY: qs_rho_set,&
81 : qs_rho_type
82 : USE rt_delta_pulse, ONLY: apply_delta_pulse
83 : USE rt_hfx_utils, ONLY: rtp_hfx_rebuild
84 : USE rt_projection_mo_utils, ONLY: init_mo_projection
85 : USE rt_propagation_methods, ONLY: propagation_step,&
86 : rtp_localize
87 : USE rt_propagation_output, ONLY: calc_local_moment,&
88 : print_ft,&
89 : print_moments,&
90 : rt_prop_output
91 : USE rt_propagation_types, ONLY: get_rtp,&
92 : rt_prop_create,&
93 : rt_prop_type,&
94 : rtp_create_SinvH_imag,&
95 : rtp_history_create
96 : USE rt_propagation_utils, ONLY: calc_S_derivs,&
97 : calc_update_rho,&
98 : calc_update_rho_sparse,&
99 : get_restart_wfn,&
100 : read_moments,&
101 : recalculate_fields,&
102 : warn_section_unused
103 : USE rt_propagation_velocity_gauge, ONLY: velocity_gauge_ks_matrix
104 : USE rt_propagator_init, ONLY: init_propagators,&
105 : rt_initialize_rho_from_mos
106 : #include "../base/base_uses.f90"
107 :
108 : IMPLICIT NONE
109 :
110 : PRIVATE
111 :
112 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rt_propagation'
113 :
114 : PUBLIC :: rt_prop_setup
115 :
116 : CONTAINS
117 :
118 : ! **************************************************************************************************
119 : !> \brief creates rtp_type, gets the initial state, either by reading MO's
120 : !> from file or calling SCF run
121 : !> \param force_env ...
122 : !> \author Florian Schiffmann (02.09)
123 : ! **************************************************************************************************
124 :
125 612 : SUBROUTINE rt_prop_setup(force_env)
126 : TYPE(force_env_type), POINTER :: force_env
127 :
128 : INTEGER :: aspc_order
129 : LOGICAL :: magnetic, vel_reprs
130 : TYPE(dft_control_type), POINTER :: dft_control
131 : TYPE(global_environment_type), POINTER :: globenv
132 : TYPE(qs_energy_type), POINTER :: energy
133 : TYPE(qs_environment_type), POINTER :: qs_env
134 : TYPE(rt_prop_type), POINTER :: rtp
135 : TYPE(rtp_control_type), POINTER :: rtp_control
136 : TYPE(section_vals_type), POINTER :: hfx_sections, input, ls_scf_section, md_section, &
137 : motion_section, print_moments_section, rtp_print_section, rtp_section
138 :
139 204 : NULLIFY (qs_env, rtp_control, dft_control)
140 :
141 204 : CALL cite_reference(Andermatt2016)
142 :
143 204 : CALL force_env_get(force_env=force_env, qs_env=qs_env, globenv=globenv)
144 204 : CALL get_qs_env(qs_env, dft_control=dft_control, energy=energy)
145 204 : rtp_control => dft_control%rtp_control
146 :
147 : ! Takes care that an initial wavefunction/density is available
148 : ! Can either be by performing an scf loop or reading a restart
149 204 : CALL rt_initial_guess(qs_env, force_env, rtp_control)
150 :
151 : ! Initializes the extrapolation
152 204 : NULLIFY (rtp)
153 204 : CALL get_qs_env(qs_env=qs_env, rtp=rtp, input=input)
154 204 : aspc_order = rtp_control%aspc_order
155 204 : CALL rtp_history_create(rtp, aspc_order)
156 :
157 : ! Reads the simulation parameters from the input
158 204 : motion_section => section_vals_get_subs_vals(force_env%root_section, "MOTION")
159 204 : md_section => section_vals_get_subs_vals(motion_section, "MD")
160 204 : hfx_sections => section_vals_get_subs_vals(force_env%root_section, "FORCE_EVAL%DFT%XC%HF")
161 204 : rtp_section => section_vals_get_subs_vals(force_env%root_section, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")
162 204 : print_moments_section => section_vals_get_subs_vals(force_env%root_section, "FORCE_EVAL%DFT%PRINT%MOMENTS")
163 204 : CALL section_vals_val_get(md_section, "TIMESTEP", r_val=qs_env%rtp%dt)
164 204 : CALL section_vals_val_get(md_section, "STEP_START_VAL", i_val=qs_env%rtp%i_start)
165 204 : CALL section_vals_val_get(md_section, "STEPS", i_val=rtp%nsteps)
166 204 : CALL section_vals_val_get(md_section, "MAX_STEPS", i_val=rtp%max_steps)
167 :
168 204 : ls_scf_section => section_vals_get_subs_vals(input, "DFT%LS_SCF")
169 204 : CALL section_vals_val_get(ls_scf_section, "EPS_FILTER", r_val=rtp%filter_eps)
170 204 : IF (.NOT. qs_env%rtp%linear_scaling) rtp%filter_eps = 0.0_dp
171 204 : IF (rtp_control%acc_ref < 1) rtp_control%acc_ref = 1
172 204 : rtp%filter_eps_small = rtp%filter_eps/rtp_control%acc_ref
173 204 : CALL section_vals_val_get(ls_scf_section, "EPS_LANCZOS", r_val=rtp%lanzcos_threshold)
174 204 : CALL section_vals_val_get(ls_scf_section, "MAX_ITER_LANCZOS", i_val=rtp%lanzcos_max_iter)
175 204 : CALL section_vals_val_get(ls_scf_section, "SIGN_SQRT_ORDER", i_val=rtp%newton_schulz_order)
176 204 : CALL section_vals_get(hfx_sections, explicit=rtp%do_hfx)
177 204 : CALL section_vals_val_get(print_moments_section, "MAGNETIC", l_val=magnetic)
178 204 : CALL section_vals_val_get(print_moments_section, "VEL_REPRS", l_val=vel_reprs)
179 :
180 : rtp%track_imag_density = (magnetic) .OR. (vel_reprs) .OR. (rtp_control%velocity_gauge) &
181 204 : .OR. (rtp%do_hfx) .OR. (.NOT. rtp_control%fixed_ions)
182 204 : rtp%propagate_complex_ks = rtp%do_hfx .OR. rtp_control%velocity_gauge
183 :
184 : ! Marek : In case some print sections that apply so far only to RTBSE are present,
185 : ! warn the user that the quantities will not be in fact printed out
186 204 : rtp_print_section => section_vals_get_subs_vals(rtp_section, "PRINT")
187 : CALL warn_section_unused(rtp_print_section, "DENSITY_MATRIX", &
188 204 : "DENSITY_MATRIX printing not implemented for non-RTBSE code.")
189 :
190 : CALL rt_init_complex_quantities(qs_env, imag_p=rtp%track_imag_density, &
191 204 : imag_ks=rtp%propagate_complex_ks, imag_h=rtp_control%velocity_gauge)
192 :
193 204 : IF (rtp_control%save_local_moments) CALL rt_init_local_moments(rtp, qs_env)
194 :
195 : ! Hmm, not really like to initialize with the structure of S but I reckon it is
196 : ! done everywhere like this
197 204 : IF (rtp%do_hfx) CALL rtp_hfx_rebuild(qs_env)
198 :
199 : ! Setup the MO projection environment if required
200 204 : IF (rtp_control%is_proj_mo) CALL init_mo_projection(qs_env, rtp_control)
201 :
202 204 : CALL init_propagation_run(qs_env)
203 204 : IF (.NOT. rtp_control%fixed_ions) THEN
204 : !derivativs of the overlap needed for EMD
205 74 : CALL calc_S_derivs(qs_env)
206 : ! a bit hidden, but computes SinvH and SinvB (calc_SinvH for CN,EM and ARNOLDI)
207 : ! make_etrs_exp in case of ETRS in combination with TAYLOR and PADE
208 : END IF
209 204 : CALL init_propagators(qs_env)
210 204 : IF (rtp_control%fixed_ions) THEN
211 130 : CALL run_propagation(qs_env, force_env, globenv)
212 : ELSE
213 74 : rtp_control%initial_step = .TRUE.
214 74 : CALL force_env_calc_energy_force(force_env, calc_force=.TRUE.)
215 74 : rtp_control%initial_step = .FALSE.
216 74 : rtp%energy_old = energy%total
217 : END IF
218 :
219 204 : IF (rtp_control%save_local_moments) THEN
220 : ! Call routines for outputs and deallocations of FT observables
221 18 : CALL final_ft_output(qs_env)
222 : END IF
223 :
224 204 : IF (ASSOCIATED(rtp_control%print_pol_elements)) DEALLOCATE (rtp_control%print_pol_elements)
225 :
226 204 : END SUBROUTINE rt_prop_setup
227 :
228 : ! **************************************************************************************************
229 : !> \brief calculates the matrices needed in the first step of EMD/RTP
230 : !> \param qs_env ...
231 : !> \author Florian Schiffmann (02.09)
232 : ! **************************************************************************************************
233 :
234 204 : SUBROUTINE init_propagation_run(qs_env)
235 : TYPE(qs_environment_type), POINTER :: qs_env
236 :
237 : REAL(KIND=dp), PARAMETER :: zero = 0.0_dp
238 :
239 : INTEGER :: i, ispin, re
240 : INTEGER, DIMENSION(2) :: nelectron_spin
241 204 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_new, mos_old
242 204 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, rho_new, rho_old
243 : TYPE(dft_control_type), POINTER :: dft_control
244 204 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
245 : TYPE(rt_prop_type), POINTER :: rtp
246 : TYPE(rtp_control_type), POINTER :: rtp_control
247 :
248 204 : NULLIFY (dft_control, rtp, rtp_control)
249 :
250 204 : CALL cite_reference(Andermatt2016)
251 :
252 : CALL get_qs_env(qs_env, &
253 : rtp=rtp, &
254 204 : dft_control=dft_control)
255 204 : rtp_control => dft_control%rtp_control
256 :
257 204 : IF (rtp_control%initial_wfn == use_scf_wfn) THEN
258 168 : IF (rtp_control%apply_delta_pulse .OR. rtp_control%apply_delta_pulse_mag) THEN
259 58 : CALL apply_delta_pulse(qs_env, rtp, rtp_control)
260 : ELSE
261 110 : IF (.NOT. rtp%linear_scaling) THEN
262 76 : CALL get_rtp(rtp=rtp, mos_old=mos_old)
263 76 : CALL get_qs_env(qs_env, mos=mos)
264 168 : DO i = 1, SIZE(mos)
265 92 : CALL cp_fm_to_fm(mos(i)%mo_coeff, mos_old(2*i - 1))
266 168 : CALL cp_fm_set_all(mos_old(2*i), zero, zero)
267 : END DO
268 : END IF
269 : END IF
270 : END IF
271 :
272 204 : IF (.NOT. rtp%linear_scaling) THEN
273 114 : CALL get_rtp(rtp=rtp, mos_old=mos_old, mos_new=mos_new)
274 406 : DO i = 1, SIZE(mos_old)
275 406 : CALL cp_fm_to_fm(mos_old(i), mos_new(i))
276 : END DO
277 114 : CALL calc_update_rho(qs_env)
278 : ELSE
279 90 : IF (rtp_control%initial_wfn == use_scf_wfn) THEN
280 : CALL get_qs_env(qs_env, &
281 : matrix_ks=matrix_ks, &
282 : mos=mos, &
283 74 : nelectron_spin=nelectron_spin)
284 74 : IF (ASSOCIATED(mos)) THEN
285 : !The wavefunction was minimized by an mo based algorith. P is therefore calculated from the mos
286 64 : IF (ASSOCIATED(rtp%mos)) THEN
287 40 : IF (ASSOCIATED(rtp%mos%old)) THEN
288 : ! Delta kick was applied and the results is in rtp%mos%old
289 40 : CALL rt_initialize_rho_from_mos(rtp, mos, mos_old=rtp%mos%old)
290 : ELSE
291 0 : CALL rt_initialize_rho_from_mos(rtp, mos)
292 : END IF
293 : ELSE
294 24 : CALL rt_initialize_rho_from_mos(rtp, mos)
295 : END IF
296 : ELSE
297 : !The wavefunction was minimized using a linear scaling method. The density matrix is therefore taken from the ls_scf_env.
298 10 : CALL get_rtp(rtp=rtp, rho_old=rho_old, rho_new=rho_new)
299 24 : DO ispin = 1, SIZE(rho_old)/2
300 14 : re = 2*ispin - 1
301 14 : CALL dbcsr_copy(rho_old(re)%matrix, qs_env%ls_scf_env%matrix_p(ispin))
302 24 : CALL dbcsr_copy(rho_new(re)%matrix, qs_env%ls_scf_env%matrix_p(ispin))
303 : END DO
304 : END IF
305 74 : CALL calc_update_rho_sparse(qs_env)
306 : END IF
307 : END IF
308 : ! Modify KS matrix to include the additional terms in the velocity gauge
309 204 : IF (rtp_control%velocity_gauge) THEN
310 : ! As matrix_h and matrix_h_im are not updated by qs_ks_update_qs_env()
311 : ! the non-gauge transformed non-local part has to be subtracted here
312 8 : CALL velocity_gauge_ks_matrix(qs_env, subtract_nl_term=.TRUE.)
313 : END IF
314 204 : CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE.)
315 :
316 204 : END SUBROUTINE init_propagation_run
317 :
318 : ! **************************************************************************************************
319 : !> \brief performs the real RTP run, gets information from MD section
320 : !> uses MD as iteration level
321 : !> \param qs_env ...
322 : !> \param force_env ...
323 : !> \param globenv ...
324 : !> \author Florian Schiffmann (02.09)
325 : ! **************************************************************************************************
326 :
327 130 : SUBROUTINE run_propagation(qs_env, force_env, globenv)
328 : TYPE(qs_environment_type), POINTER :: qs_env
329 : TYPE(force_env_type), POINTER :: force_env
330 : TYPE(global_environment_type), POINTER :: globenv
331 :
332 : CHARACTER(len=*), PARAMETER :: routineN = 'run_propagation'
333 :
334 : INTEGER :: aspc_order, handle, i_iter, i_step, &
335 : max_iter, max_steps, output_unit, &
336 : unit_nr
337 : LOGICAL :: moments_read, should_stop
338 : REAL(Kind=dp) :: eps_ener, time_iter_start, &
339 : time_iter_stop, used_time
340 : TYPE(cp_logger_type), POINTER :: logger
341 130 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_new
342 : TYPE(dft_control_type), POINTER :: dft_control
343 : TYPE(pw_env_type), POINTER :: pw_env
344 : TYPE(qs_energy_type), POINTER :: energy
345 : TYPE(rt_prop_type), POINTER :: rtp
346 : TYPE(rtp_control_type), POINTER :: rtp_control
347 : TYPE(section_vals_type), POINTER :: input, moments_section, rtp_section
348 :
349 130 : should_stop = .FALSE.
350 130 : CALL timeset(routineN, handle)
351 :
352 130 : CALL cite_reference(Andermatt2016)
353 :
354 130 : NULLIFY (logger, dft_control, energy, rtp, rtp_control, input, rtp_section)
355 130 : logger => cp_get_default_logger()
356 130 : IF (logger%para_env%is_source()) THEN
357 65 : unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
358 : ELSE
359 : unit_nr = -1
360 : END IF
361 :
362 130 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, rtp=rtp, energy=energy, input=input)
363 :
364 130 : rtp_control => dft_control%rtp_control
365 130 : max_steps = MIN(rtp%nsteps, rtp%max_steps)
366 130 : max_iter = rtp_control%max_iter
367 130 : eps_ener = rtp_control%eps_ener
368 :
369 130 : aspc_order = rtp_control%aspc_order
370 :
371 130 : rtp%energy_old = energy%total
372 130 : time_iter_start = m_walltime()
373 130 : CALL cp_add_iter_level(logger%iter_info, "MD")
374 130 : CALL cp_iterate(logger%iter_info, iter_nr=0)
375 130 : IF (rtp%i_start >= max_steps) CALL cp_abort(__LOCATION__, &
376 0 : "maximum step number smaller than initial step value")
377 :
378 130 : rtp_section => section_vals_get_subs_vals(input, "DFT%REAL_TIME_PROPAGATION")
379 : output_unit = cp_print_key_unit_nr(logger, rtp_section, "PRINT%PROGRAM_RUN_INFO", &
380 130 : extension=".scfLog")
381 : ! Add the zero iteration moments to the moment trace
382 130 : IF (rtp_control%save_local_moments) THEN
383 18 : CALL get_rtp(rtp, rho_new=rho_new)
384 18 : moments_section => section_vals_get_subs_vals(rtp_section, "PRINT%MOMENTS")
385 : ! TODO : Conditions on when not to read the files
386 18 : CALL read_moments(moments_section, 0, rtp%i_start, rtp%moments, rtp%times, moments_read)
387 : ! Recalculate the field at times in the trace/Read the field from the files
388 18 : CALL recalculate_fields(rtp%fields, rtp%times, 0, rtp%i_start, dft_control)
389 18 : IF (.NOT. moments_read) THEN
390 18 : CALL calc_local_moment(rtp%local_moments, rho_new, rtp%local_moments_work, rtp%moments(:, :, 1))
391 18 : qs_env%sim_time = REAL(rtp%i_start, dp)*rtp%dt
392 18 : rtp%times(1) = qs_env%sim_time
393 : CALL print_moments(moments_section, output_unit, rtp%moments(:, :, 1), &
394 18 : qs_env%sim_time, rtp%track_imag_density)
395 : END IF
396 : END IF
397 :
398 482 : DO i_step = rtp%i_start + 1, max_steps
399 352 : IF (output_unit > 0) THEN
400 : WRITE (output_unit, FMT="(/,(T2,A,T40,I6))") &
401 176 : "Real time propagation step:", i_step
402 : END IF
403 352 : energy%efield_core = 0.0_dp
404 352 : qs_env%sim_time = REAL(i_step, dp)*rtp%dt
405 352 : CALL get_qs_env(qs_env, pw_env=pw_env)
406 352 : pw_env%poisson_env%parameters%dbc_params%time = qs_env%sim_time
407 352 : qs_env%sim_step = i_step
408 352 : rtp%istep = i_step - rtp%i_start
409 352 : CALL calculate_ecore_efield(qs_env, .FALSE.)
410 352 : IF (dft_control%apply_external_potential) THEN
411 0 : IF (.NOT. dft_control%expot_control%static) THEN
412 0 : dft_control%eval_external_potential = .TRUE.
413 : END IF
414 : END IF
415 352 : CALL external_c_potential(qs_env, calculate_forces=.FALSE.)
416 352 : CALL external_e_potential(qs_env)
417 352 : CALL cp_iterate(logger%iter_info, last=(i_step == max_steps), iter_nr=i_step)
418 352 : rtp%converged = .FALSE.
419 1172 : DO i_iter = 1, max_iter
420 1172 : IF (i_step == rtp%i_start + 1 .AND. i_iter == 2 .AND. rtp_control%hfx_redistribute) &
421 0 : CALL qs_ks_did_change(qs_env%ks_env, s_mstruct_changed=.TRUE.)
422 1172 : rtp%iter = i_iter
423 1172 : CALL propagation_step(qs_env, rtp, rtp_control)
424 1172 : CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE.)
425 1172 : rtp%energy_new = energy%total
426 1172 : IF (rtp%converged) EXIT
427 1172 : CALL rt_prop_output(qs_env, real_time_propagation, rtp%delta_iter)
428 : END DO
429 482 : IF (rtp%converged) THEN
430 352 : CALL external_control(should_stop, "MD", globenv=globenv)
431 352 : IF (should_stop) CALL cp_iterate(logger%iter_info, last=.TRUE., iter_nr=i_step)
432 352 : time_iter_stop = m_walltime()
433 352 : used_time = time_iter_stop - time_iter_start
434 352 : time_iter_start = time_iter_stop
435 352 : CALL rt_prop_output(qs_env, real_time_propagation, delta_iter=rtp%delta_iter, used_time=used_time)
436 352 : CALL rt_write_input_restart(force_env=force_env, qs_env=qs_env)
437 352 : IF (MODULO(i_step, dft_control%localize_each) == 0) THEN
438 352 : CALL rtp_localize(qs_env, rtp)
439 : END IF
440 352 : IF (should_stop) EXIT
441 : ELSE
442 : EXIT
443 : END IF
444 : END DO
445 130 : CALL cp_rm_iter_level(logger%iter_info, "MD")
446 :
447 130 : IF (.NOT. rtp%converged) &
448 : CALL cp_abort(__LOCATION__, "propagation did not converge, "// &
449 0 : "either increase MAX_ITER or use a smaller TIMESTEP")
450 :
451 130 : CALL timestop(handle)
452 :
453 130 : END SUBROUTINE run_propagation
454 :
455 : ! **************************************************************************************************
456 : !> \brief overwrites some values in the input file such that the .restart
457 : !> file will contain the appropriate information
458 : !> \param md_env ...
459 : !> \param qs_env ...
460 : !> \param force_env ...
461 : !> \author Florian Schiffmann (02.09)
462 : ! **************************************************************************************************
463 :
464 352 : SUBROUTINE rt_write_input_restart(md_env, qs_env, force_env)
465 : TYPE(md_environment_type), OPTIONAL, POINTER :: md_env
466 : TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env
467 : TYPE(force_env_type), POINTER :: force_env
468 :
469 : CHARACTER(len=default_path_length) :: file_name
470 352 : REAL(KIND=dp), DIMENSION(:), POINTER :: tmp_vals
471 : TYPE(cp_logger_type), POINTER :: logger
472 : TYPE(dft_control_type), POINTER :: dft_control
473 : TYPE(section_vals_type), POINTER :: dft_section, efield_section, &
474 : motion_section, print_key, &
475 : root_section, rt_section
476 :
477 352 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
478 352 : root_section => force_env%root_section
479 352 : motion_section => section_vals_get_subs_vals(root_section, "MOTION")
480 352 : dft_section => section_vals_get_subs_vals(root_section, "FORCE_EVAL%DFT")
481 352 : rt_section => section_vals_get_subs_vals(root_section, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")
482 :
483 352 : CALL section_vals_val_set(rt_section, "INITIAL_WFN", i_val=use_rt_restart)
484 352 : CALL section_vals_val_set(rt_section, "APPLY_DELTA_PULSE", l_val=.FALSE.)
485 352 : CALL section_vals_val_set(rt_section, "APPLY_DELTA_PULSE_MAG", l_val=.FALSE.)
486 352 : CALL section_vals_val_set(rt_section, "APPLY_WFN_MIX_INIT_RESTART", l_val=.FALSE.)
487 :
488 352 : logger => cp_get_default_logger()
489 :
490 : ! to continue propagating the TD wavefunction we need to read from the new .rtpwfn
491 352 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
492 : rt_section, "PRINT%RESTART"), cp_p_file)) THEN
493 130 : print_key => section_vals_get_subs_vals(rt_section, "PRINT%RESTART")
494 : file_name = cp_print_key_generate_filename(logger, print_key, &
495 130 : extension=".rtpwfn", my_local=.FALSE.)
496 130 : CALL section_vals_val_set(dft_section, "WFN_RESTART_FILE_NAME", c_val=TRIM(file_name))
497 : END IF
498 :
499 : ! coming from RTP
500 352 : IF (.NOT. PRESENT(md_env)) THEN
501 352 : CALL section_vals_val_set(motion_section, "MD%STEP_START_VAL", i_val=force_env%qs_env%sim_step)
502 : END IF
503 :
504 352 : IF (dft_control%apply_vector_potential) THEN
505 22 : efield_section => section_vals_get_subs_vals(root_section, "FORCE_EVAL%DFT%EFIELD")
506 : NULLIFY (tmp_vals)
507 22 : ALLOCATE (tmp_vals(3))
508 88 : tmp_vals = dft_control%efield_fields(1)%efield%vec_pot_initial
509 : CALL section_vals_val_set(efield_section, "VEC_POT_INITIAL", &
510 : r_vals_ptr=tmp_vals, &
511 22 : i_rep_section=1)
512 : END IF
513 :
514 352 : CALL write_restart(md_env=md_env, root_section=root_section)
515 :
516 352 : END SUBROUTINE rt_write_input_restart
517 :
518 : ! **************************************************************************************************
519 : !> \brief Creates the initial electronic states and allocates the necessary
520 : !> matrices
521 : !> \param qs_env ...
522 : !> \param force_env ...
523 : !> \param rtp_control ...
524 : !> \author Florian Schiffmann (02.09)
525 : ! **************************************************************************************************
526 :
527 204 : SUBROUTINE rt_initial_guess(qs_env, force_env, rtp_control)
528 : TYPE(qs_environment_type), POINTER :: qs_env
529 : TYPE(force_env_type), POINTER :: force_env
530 : TYPE(rtp_control_type), POINTER :: rtp_control
531 :
532 : INTEGER :: homo, ispin
533 : LOGICAL :: energy_consistency
534 : TYPE(cp_fm_type), POINTER :: mo_coeff
535 204 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
536 : TYPE(dft_control_type), POINTER :: dft_control
537 :
538 204 : NULLIFY (matrix_s, dft_control)
539 204 : CALL get_qs_env(qs_env, dft_control=dft_control)
540 204 : CPASSERT(ASSOCIATED(qs_env))
541 :
542 372 : SELECT CASE (rtp_control%initial_wfn)
543 : CASE (use_scf_wfn)
544 168 : qs_env%sim_time = 0.0_dp
545 168 : qs_env%sim_step = 0
546 168 : energy_consistency = .TRUE.
547 : !in the linear scaling case we need a correct kohn-sham matrix, which we cannot get with consistent energies
548 168 : IF (rtp_control%linear_scaling) energy_consistency = .FALSE.
549 : CALL force_env_calc_energy_force(force_env, calc_force=.FALSE., &
550 168 : consistent_energies=energy_consistency)
551 168 : qs_env%run_rtp = .TRUE.
552 168 : ALLOCATE (qs_env%rtp)
553 168 : CALL get_qs_env(qs_env, matrix_s=matrix_s)
554 168 : IF (dft_control%do_admm) THEN
555 8 : CALL hfx_admm_init(qs_env)
556 : CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &
557 8 : rtp_control%linear_scaling, qs_env%admm_env%mos_aux_fit)
558 : ELSE
559 : CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &
560 160 : rtp_control%linear_scaling)
561 : END IF
562 :
563 : CASE (use_restart_wfn, use_rt_restart)
564 36 : CALL qs_energies_init(qs_env, .FALSE.)
565 36 : IF (.NOT. rtp_control%linear_scaling .OR. rtp_control%initial_wfn == use_restart_wfn) THEN
566 86 : DO ispin = 1, SIZE(qs_env%mos)
567 52 : CALL get_mo_set(qs_env%mos(ispin), mo_coeff=mo_coeff, homo=homo)
568 86 : IF (.NOT. ASSOCIATED(mo_coeff)) THEN
569 : CALL init_mo_set(qs_env%mos(ispin), &
570 : qs_env%mpools%ao_mo_fm_pools(ispin)%pool, &
571 52 : name="qs_env%mo"//TRIM(ADJUSTL(cp_to_string(ispin))))
572 : END IF
573 : END DO
574 34 : IF (dft_control%do_admm) CALL hfx_admm_init(qs_env)
575 : END IF
576 36 : ALLOCATE (qs_env%rtp)
577 36 : CALL get_qs_env(qs_env, matrix_s=matrix_s)
578 : CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &
579 36 : rtp_control%linear_scaling, qs_env%admm_env%mos_aux_fit)
580 36 : CALL get_restart_wfn(qs_env)
581 36 : CPASSERT(ASSOCIATED(qs_env))
582 :
583 240 : qs_env%run_rtp = .TRUE.
584 : END SELECT
585 :
586 204 : END SUBROUTINE rt_initial_guess
587 :
588 : ! **************************************************************************************************
589 : !> \brief ...
590 : !> \param qs_env ...
591 : !> \param imag_p ...
592 : !> \param imag_ks ...
593 : !> \param imag_h ...
594 : ! **************************************************************************************************
595 204 : SUBROUTINE rt_init_complex_quantities(qs_env, imag_p, imag_ks, imag_h)
596 : TYPE(qs_environment_type), POINTER :: qs_env
597 : LOGICAL, INTENT(in) :: imag_p, imag_ks, imag_h
598 :
599 : TYPE(dft_control_type), POINTER :: dft_control
600 : TYPE(qs_ks_env_type), POINTER :: ks_env
601 : TYPE(qs_rho_type), POINTER :: rho
602 : TYPE(rt_prop_type), POINTER :: rtp
603 :
604 204 : NULLIFY (ks_env, rho, dft_control)
605 :
606 : CALL get_qs_env(qs_env, &
607 : dft_control=dft_control, &
608 : ks_env=ks_env, &
609 : rho=rho, &
610 204 : rtp=rtp)
611 :
612 : ! rho
613 204 : CALL qs_rho_set(rho, complex_rho_ao=imag_p)
614 204 : IF (imag_p) CALL allocate_rho_ao_imag_from_real(rho, qs_env)
615 :
616 : ! ks
617 204 : CALL set_ks_env(ks_env, complex_ks=imag_ks)
618 204 : IF (imag_ks) THEN
619 42 : CALL qs_ks_allocate_basics(qs_env, is_complex=imag_ks)
620 42 : IF (.NOT. dft_control%rtp_control%fixed_ions) &
621 24 : CALL rtp_create_SinvH_imag(rtp, dft_control%nspins)
622 : END IF
623 :
624 : ! h
625 204 : IF (imag_h) CALL qs_matrix_h_allocate_imag_from_real(qs_env)
626 :
627 204 : END SUBROUTINE rt_init_complex_quantities
628 :
629 : ! **************************************************************************************************
630 : !> \brief Allocates and fills the local moment matrices (only available for linear scaling)
631 : !> \param rtp Real time propagtion properties - local moment matrices are stored there
632 : !> \param qs_env QS environment necessary for moment matrix calculation
633 : ! **************************************************************************************************
634 18 : SUBROUTINE rt_init_local_moments(rtp, qs_env)
635 : TYPE(rt_prop_type), POINTER :: rtp
636 : TYPE(qs_environment_type), POINTER :: qs_env
637 :
638 : INTEGER :: k, nspin, output_unit
639 : REAL(kind=dp), DIMENSION(3) :: reference_point
640 : TYPE(cp_logger_type), POINTER :: logger
641 18 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_old
642 : TYPE(dft_control_type), POINTER :: dft_control
643 : TYPE(rtp_control_type), POINTER :: rtc
644 : TYPE(section_vals_type), POINTER :: input, moments_section
645 :
646 36 : logger => cp_get_default_logger()
647 18 : output_unit = cp_logger_get_default_io_unit(logger)
648 :
649 18 : CALL get_qs_env(qs_env, dft_control=dft_control, matrix_s=matrix_s, input=input)
650 18 : rtc => dft_control%rtp_control
651 : moments_section => section_vals_get_subs_vals(input, &
652 18 : "DFT%REAL_TIME_PROPAGATION%PRINT%MOMENTS")
653 :
654 : ! Construct the local moments matrix - copy from matrix_s structure
655 : ! NOTE : construction where blocks are allocated by neighbour lists does not seem to work,
656 : ! so doing a copy instead of:
657 : ! CALL dbcsr_create(rtp%local_moments(k)%matrix, template=matrix_s(1)%matrix, &
658 : ! name="Local moment")
659 : ! CALL cp_dbcsr_alloc_block_from_nbl(rtp%local_moments(k)%matrix, sab_all)
660 18 : NULLIFY (rtp%local_moments)
661 72 : ALLOCATE (rtp%local_moments(3))
662 72 : DO k = 1, 3
663 54 : NULLIFY (rtp%local_moments(k)%matrix)
664 54 : ALLOCATE (rtp%local_moments(k)%matrix)
665 54 : CALL dbcsr_create(rtp%local_moments(k)%matrix, template=matrix_s(1)%matrix, name="Local moment")
666 54 : CALL dbcsr_copy(rtp%local_moments(k)%matrix, matrix_s(1)%matrix)
667 72 : CALL dbcsr_set(rtp%local_moments(k)%matrix, 0.0_dp)
668 : END DO
669 : ! Workspace allocation
670 18 : NULLIFY (rtp%local_moments_work)
671 18 : ALLOCATE (rtp%local_moments_work)
672 18 : CALL dbcsr_create(rtp%local_moments_work, template=rtp%local_moments(1)%matrix, name="tmp")
673 18 : CALL dbcsr_copy(rtp%local_moments_work, rtp%local_moments(1)%matrix)
674 :
675 : CALL get_reference_point(rpoint=reference_point, qs_env=qs_env, &
676 18 : reference=rtc%moment_trace_ref_type, ref_point=rtc%moment_trace_user_ref_point)
677 :
678 18 : CALL build_local_moment_matrix(qs_env, rtp%local_moments, 1, reference_point)
679 :
680 : ! Allocate the moments trace and output start moments
681 18 : CALL get_rtp(rtp, rho_old=rho_old)
682 18 : nspin = SIZE(rho_old)/2
683 576 : ALLOCATE (rtp%moments(SIZE(rho_old)/2, 3, rtp%nsteps + 1), source=CMPLX(0.0, 0.0, kind=dp))
684 18 : NULLIFY (rtp%times)
685 54 : ALLOCATE (rtp%times(rtp%nsteps + 1))
686 18 : NULLIFY (rtp%fields)
687 270 : ALLOCATE (rtp%fields(3, rtp%nsteps + 1), source=CMPLX(0.0, 0.0, kind=dp))
688 :
689 18 : END SUBROUTINE rt_init_local_moments
690 :
691 : ! **************************************************************************************************
692 : !> \brief Allocates and fills the local moment matrices (only available for linear scaling)
693 : !> \param qs_env QS environment necessary for moment matrix calculation
694 : ! **************************************************************************************************
695 18 : SUBROUTINE final_ft_output(qs_env)
696 : TYPE(qs_environment_type), POINTER :: qs_env
697 :
698 : INTEGER :: k, unit_nr
699 : TYPE(cell_type), POINTER :: cell
700 : TYPE(cp_logger_type), POINTER :: logger
701 : TYPE(dft_control_type), POINTER :: dft_control
702 : TYPE(rt_prop_type), POINTER :: rtp
703 : TYPE(section_vals_type), POINTER :: input, rtp_section
704 :
705 18 : CALL get_qs_env(qs_env, cell=cell, rtp=rtp, input=input, dft_control=dft_control)
706 18 : rtp_section => section_vals_get_subs_vals(input, "DFT%REAL_TIME_PROPAGATION")
707 18 : logger => cp_get_default_logger()
708 18 : unit_nr = cp_logger_get_default_io_unit(logger)
709 : CALL print_ft(rtp_section, rtp%moments, rtp%times, rtp%fields, dft_control%rtp_control, &
710 18 : info_opt=unit_nr, cell=cell)
711 : ! Deallocating the local moments matrices and array
712 72 : DO k = 1, 3
713 54 : CALL dbcsr_release(rtp%local_moments(k)%matrix)
714 72 : DEALLOCATE (rtp%local_moments(k)%matrix)
715 : END DO
716 18 : DEALLOCATE (rtp%local_moments)
717 18 : CALL dbcsr_release(rtp%local_moments_work)
718 18 : DEALLOCATE (rtp%local_moments_work)
719 18 : DEALLOCATE (rtp%moments)
720 18 : DEALLOCATE (rtp%times)
721 18 : DEALLOCATE (rtp%fields)
722 18 : END SUBROUTINE final_ft_output
723 :
724 : END MODULE rt_propagation
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