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 1070 : SUBROUTINE rt_prop_setup(force_env)
126 : TYPE(force_env_type), POINTER :: force_env
127 :
128 : INTEGER :: aspc_order
129 : LOGICAL :: magnetic, track_current, &
130 : track_current_int, vel_reprs
131 : TYPE(dft_control_type), POINTER :: dft_control
132 : TYPE(global_environment_type), POINTER :: globenv
133 : TYPE(qs_energy_type), POINTER :: energy
134 : TYPE(qs_environment_type), POINTER :: qs_env
135 : TYPE(rt_prop_type), POINTER :: rtp
136 : TYPE(rtp_control_type), POINTER :: rtp_control
137 : TYPE(section_vals_type), POINTER :: current_int_section, current_section, hfx_sections, &
138 : input, ls_scf_section, md_section, motion_section, print_moments_section, &
139 : rtp_print_section, rtp_section
140 :
141 214 : NULLIFY (qs_env, rtp_control, dft_control)
142 :
143 214 : CALL cite_reference(Andermatt2016)
144 :
145 214 : CALL force_env_get(force_env=force_env, qs_env=qs_env, globenv=globenv)
146 214 : CALL get_qs_env(qs_env, dft_control=dft_control, energy=energy)
147 214 : rtp_control => dft_control%rtp_control
148 :
149 : ! Takes care that an initial wavefunction/density is available
150 : ! Can either be by performing an scf loop or reading a restart
151 214 : CALL rt_initial_guess(qs_env, force_env, rtp_control)
152 :
153 : ! Initializes the extrapolation
154 214 : NULLIFY (rtp)
155 214 : CALL get_qs_env(qs_env=qs_env, rtp=rtp, input=input)
156 214 : aspc_order = rtp_control%aspc_order
157 214 : CALL rtp_history_create(rtp, aspc_order)
158 :
159 : ! Reads the simulation parameters from the input
160 214 : motion_section => section_vals_get_subs_vals(force_env%root_section, "MOTION")
161 214 : md_section => section_vals_get_subs_vals(motion_section, "MD")
162 214 : hfx_sections => section_vals_get_subs_vals(force_env%root_section, "FORCE_EVAL%DFT%XC%HF")
163 214 : rtp_section => section_vals_get_subs_vals(force_env%root_section, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")
164 214 : print_moments_section => section_vals_get_subs_vals(force_env%root_section, "FORCE_EVAL%DFT%PRINT%MOMENTS")
165 214 : CALL section_vals_val_get(md_section, "TIMESTEP", r_val=qs_env%rtp%dt)
166 214 : CALL section_vals_val_get(md_section, "STEP_START_VAL", i_val=qs_env%rtp%i_start)
167 214 : CALL section_vals_val_get(md_section, "STEPS", i_val=rtp%nsteps)
168 214 : CALL section_vals_val_get(md_section, "MAX_STEPS", i_val=rtp%max_steps)
169 :
170 214 : ls_scf_section => section_vals_get_subs_vals(input, "DFT%LS_SCF")
171 214 : CALL section_vals_val_get(ls_scf_section, "EPS_FILTER", r_val=rtp%filter_eps)
172 214 : IF (.NOT. qs_env%rtp%linear_scaling) rtp%filter_eps = 0.0_dp
173 214 : IF (rtp_control%acc_ref < 1) rtp_control%acc_ref = 1
174 214 : rtp%filter_eps_small = rtp%filter_eps/rtp_control%acc_ref
175 214 : CALL section_vals_val_get(ls_scf_section, "EPS_LANCZOS", r_val=rtp%lanzcos_threshold)
176 214 : CALL section_vals_val_get(ls_scf_section, "MAX_ITER_LANCZOS", i_val=rtp%lanzcos_max_iter)
177 214 : CALL section_vals_val_get(ls_scf_section, "SIGN_SQRT_ORDER", i_val=rtp%newton_schulz_order)
178 214 : CALL section_vals_get(hfx_sections, explicit=rtp%do_hfx)
179 214 : CALL section_vals_val_get(print_moments_section, "MAGNETIC", l_val=magnetic)
180 214 : CALL section_vals_val_get(print_moments_section, "VEL_REPRS", l_val=vel_reprs)
181 :
182 : ! The imaginary part of the density matrix (needed for the current) is generically
183 : ! nonzero whenever the propagated state is not stationary, independently of whether
184 : ! an explicit time-dependent field/vector potential is applied: e.g. an excited
185 : ! state prepared by occupation swap, from LR-TDDFT, or via a MOM-constrained SCF.
186 : ! Rather than trying to detect every possible way of preparing such a state, track
187 : ! the imaginary density whenever the user actually requests output that needs it.
188 214 : rtp_print_section => section_vals_get_subs_vals(rtp_section, "PRINT")
189 214 : current_section => section_vals_get_subs_vals(rtp_print_section, "CURRENT")
190 214 : current_int_section => section_vals_get_subs_vals(rtp_print_section, "CURRENT_INT")
191 214 : CALL section_vals_get(current_section, explicit=track_current)
192 214 : CALL section_vals_get(current_int_section, explicit=track_current_int)
193 :
194 : rtp%track_imag_density = (magnetic) .OR. (vel_reprs) .OR. (rtp_control%velocity_gauge) &
195 : .OR. (rtp%do_hfx) .OR. (.NOT. rtp_control%fixed_ions) &
196 214 : .OR. (track_current) .OR. (track_current_int)
197 214 : rtp%propagate_complex_ks = rtp%do_hfx .OR. rtp_control%velocity_gauge
198 :
199 : ! Marek : In case some print sections that apply so far only to RTBSE are present,
200 : ! warn the user that the quantities will not be in fact printed out
201 : CALL warn_section_unused(rtp_print_section, "DENSITY_MATRIX", &
202 214 : "DENSITY_MATRIX printing not implemented for non-RTBSE code.")
203 :
204 : CALL rt_init_complex_quantities(qs_env, imag_p=rtp%track_imag_density, &
205 214 : imag_ks=rtp%propagate_complex_ks, imag_h=rtp_control%velocity_gauge)
206 :
207 214 : IF (rtp_control%save_local_moments) CALL rt_init_local_moments(rtp, qs_env)
208 :
209 : ! Hmm, not really like to initialize with the structure of S but I reckon it is
210 : ! done everywhere like this
211 214 : IF (rtp%do_hfx) CALL rtp_hfx_rebuild(qs_env)
212 :
213 : ! Setup the MO projection environment if required
214 214 : IF (rtp_control%is_proj_mo) CALL init_mo_projection(qs_env, rtp_control)
215 :
216 214 : CALL init_propagation_run(qs_env)
217 214 : IF (.NOT. rtp_control%fixed_ions) THEN
218 : !derivativs of the overlap needed for EMD
219 76 : CALL calc_S_derivs(qs_env)
220 : ! a bit hidden, but computes SinvH and SinvB (calc_SinvH for CN,EM and ARNOLDI)
221 : ! make_etrs_exp in case of ETRS in combination with TAYLOR and PADE
222 : END IF
223 214 : CALL init_propagators(qs_env)
224 214 : IF (rtp_control%fixed_ions) THEN
225 138 : CALL run_propagation(qs_env, force_env, globenv)
226 : ELSE
227 76 : rtp_control%initial_step = .TRUE.
228 76 : CALL force_env_calc_energy_force(force_env, calc_force=.TRUE.)
229 76 : rtp_control%initial_step = .FALSE.
230 76 : rtp%energy_old = energy%total
231 : END IF
232 :
233 214 : IF (rtp_control%save_local_moments) THEN
234 : ! Call routines for outputs and deallocations of FT observables
235 18 : CALL final_ft_output(qs_env)
236 : END IF
237 :
238 214 : IF (ASSOCIATED(rtp_control%print_pol_elements)) DEALLOCATE (rtp_control%print_pol_elements)
239 :
240 214 : END SUBROUTINE rt_prop_setup
241 :
242 : ! **************************************************************************************************
243 : !> \brief calculates the matrices needed in the first step of EMD/RTP
244 : !> \param qs_env ...
245 : !> \author Florian Schiffmann (02.09)
246 : ! **************************************************************************************************
247 :
248 214 : SUBROUTINE init_propagation_run(qs_env)
249 : TYPE(qs_environment_type), POINTER :: qs_env
250 :
251 : REAL(KIND=dp), PARAMETER :: zero = 0.0_dp
252 :
253 : INTEGER :: i, ispin, re
254 : INTEGER, DIMENSION(2) :: nelectron_spin
255 214 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_new, mos_old
256 214 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, rho_new, rho_old
257 : TYPE(dft_control_type), POINTER :: dft_control
258 214 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
259 : TYPE(rt_prop_type), POINTER :: rtp
260 : TYPE(rtp_control_type), POINTER :: rtp_control
261 :
262 214 : NULLIFY (dft_control, rtp, rtp_control)
263 :
264 214 : CALL cite_reference(Andermatt2016)
265 :
266 : CALL get_qs_env(qs_env, &
267 : rtp=rtp, &
268 214 : dft_control=dft_control)
269 214 : rtp_control => dft_control%rtp_control
270 :
271 214 : IF (rtp_control%initial_wfn == use_scf_wfn) THEN
272 178 : IF (rtp_control%apply_delta_pulse .OR. rtp_control%apply_delta_pulse_mag) THEN
273 60 : CALL apply_delta_pulse(qs_env, rtp, rtp_control)
274 : ELSE
275 118 : IF (.NOT. rtp%linear_scaling) THEN
276 82 : CALL get_rtp(rtp=rtp, mos_old=mos_old)
277 82 : CALL get_qs_env(qs_env, mos=mos)
278 182 : DO i = 1, SIZE(mos)
279 100 : CALL cp_fm_to_fm(mos(i)%mo_coeff, mos_old(2*i - 1))
280 182 : CALL cp_fm_set_all(mos_old(2*i), zero, zero)
281 : END DO
282 : END IF
283 : END IF
284 : END IF
285 :
286 214 : IF (.NOT. rtp%linear_scaling) THEN
287 122 : CALL get_rtp(rtp=rtp, mos_old=mos_old, mos_new=mos_new)
288 434 : DO i = 1, SIZE(mos_old)
289 434 : CALL cp_fm_to_fm(mos_old(i), mos_new(i))
290 : END DO
291 122 : CALL calc_update_rho(qs_env)
292 : ELSE
293 92 : IF (rtp_control%initial_wfn == use_scf_wfn) THEN
294 : CALL get_qs_env(qs_env, &
295 : matrix_ks=matrix_ks, &
296 : mos=mos, &
297 76 : nelectron_spin=nelectron_spin)
298 76 : IF (ASSOCIATED(mos)) THEN
299 : !The wavefunction was minimized by an mo based algorith. P is therefore calculated from the mos
300 66 : IF (ASSOCIATED(rtp%mos)) THEN
301 40 : IF (ASSOCIATED(rtp%mos%old)) THEN
302 : ! Delta kick was applied and the results is in rtp%mos%old
303 40 : CALL rt_initialize_rho_from_mos(rtp, mos, mos_old=rtp%mos%old)
304 : ELSE
305 0 : CALL rt_initialize_rho_from_mos(rtp, mos)
306 : END IF
307 : ELSE
308 26 : CALL rt_initialize_rho_from_mos(rtp, mos)
309 : END IF
310 : ELSE
311 : ! The wavefunction was minimized using a linear scaling method.
312 : ! The density matrix is therefore taken from the ls_scf_env.
313 10 : CALL get_rtp(rtp=rtp, rho_old=rho_old, rho_new=rho_new)
314 24 : DO ispin = 1, SIZE(rho_old)/2
315 14 : re = 2*ispin - 1
316 14 : CALL dbcsr_copy(rho_old(re)%matrix, qs_env%ls_scf_env%matrix_p(ispin))
317 24 : CALL dbcsr_copy(rho_new(re)%matrix, qs_env%ls_scf_env%matrix_p(ispin))
318 : END DO
319 : END IF
320 76 : CALL calc_update_rho_sparse(qs_env)
321 : END IF
322 : END IF
323 : ! Modify KS matrix to include the additional terms in the velocity gauge
324 214 : IF (rtp_control%velocity_gauge) THEN
325 : ! As matrix_h and matrix_h_im are not updated by qs_ks_update_qs_env()
326 : ! the non-gauge transformed non-local part has to be subtracted here
327 12 : CALL velocity_gauge_ks_matrix(qs_env, subtract_nl_term=.TRUE.)
328 : END IF
329 214 : CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE.)
330 :
331 214 : END SUBROUTINE init_propagation_run
332 :
333 : ! **************************************************************************************************
334 : !> \brief performs the real RTP run, gets information from MD section
335 : !> uses MD as iteration level
336 : !> \param qs_env ...
337 : !> \param force_env ...
338 : !> \param globenv ...
339 : !> \author Florian Schiffmann (02.09)
340 : ! **************************************************************************************************
341 :
342 138 : SUBROUTINE run_propagation(qs_env, force_env, globenv)
343 : TYPE(qs_environment_type), POINTER :: qs_env
344 : TYPE(force_env_type), POINTER :: force_env
345 : TYPE(global_environment_type), POINTER :: globenv
346 :
347 : CHARACTER(len=*), PARAMETER :: routineN = 'run_propagation'
348 :
349 : INTEGER :: aspc_order, handle, i_iter, i_step, &
350 : max_iter, max_steps, output_unit, &
351 : unit_nr
352 : LOGICAL :: moments_read, should_stop
353 : REAL(Kind=dp) :: eps_ener, time_iter_start, &
354 : time_iter_stop, used_time
355 : TYPE(cp_logger_type), POINTER :: logger
356 138 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_new
357 : TYPE(dft_control_type), POINTER :: dft_control
358 : TYPE(pw_env_type), POINTER :: pw_env
359 : TYPE(qs_energy_type), POINTER :: energy
360 : TYPE(rt_prop_type), POINTER :: rtp
361 : TYPE(rtp_control_type), POINTER :: rtp_control
362 : TYPE(section_vals_type), POINTER :: input, moments_section, rtp_section
363 :
364 138 : should_stop = .FALSE.
365 138 : CALL timeset(routineN, handle)
366 :
367 138 : CALL cite_reference(Andermatt2016)
368 :
369 138 : NULLIFY (logger, dft_control, energy, rtp, rtp_control, input, rtp_section)
370 138 : logger => cp_get_default_logger()
371 138 : IF (logger%para_env%is_source()) THEN
372 69 : unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
373 : ELSE
374 : unit_nr = -1
375 : END IF
376 :
377 138 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, rtp=rtp, energy=energy, input=input)
378 :
379 138 : rtp_control => dft_control%rtp_control
380 138 : max_steps = MIN(rtp%nsteps, rtp%max_steps)
381 138 : max_iter = rtp_control%max_iter
382 138 : eps_ener = rtp_control%eps_ener
383 :
384 138 : aspc_order = rtp_control%aspc_order
385 :
386 138 : rtp%energy_old = energy%total
387 138 : time_iter_start = m_walltime()
388 138 : CALL cp_add_iter_level(logger%iter_info, "MD")
389 138 : CALL cp_iterate(logger%iter_info, iter_nr=0)
390 138 : IF (rtp%i_start >= max_steps) CALL cp_abort(__LOCATION__, &
391 0 : "maximum step number smaller than initial step value")
392 :
393 138 : rtp_section => section_vals_get_subs_vals(input, "DFT%REAL_TIME_PROPAGATION")
394 : output_unit = cp_print_key_unit_nr(logger, rtp_section, "PRINT%PROGRAM_RUN_INFO", &
395 138 : extension=".scfLog")
396 : ! Add the zero iteration moments to the moment trace
397 138 : IF (rtp_control%save_local_moments) THEN
398 18 : CALL get_rtp(rtp, rho_new=rho_new)
399 18 : moments_section => section_vals_get_subs_vals(rtp_section, "PRINT%MOMENTS")
400 : ! TODO : Conditions on when not to read the files
401 18 : CALL read_moments(moments_section, 0, rtp%i_start, rtp%moments, rtp%times, moments_read)
402 : ! Recalculate the field at times in the trace/Read the field from the files
403 18 : CALL recalculate_fields(rtp%fields, rtp%times, 0, rtp%i_start, dft_control)
404 18 : IF (.NOT. moments_read) THEN
405 18 : CALL calc_local_moment(rtp%local_moments, rho_new, rtp%local_moments_work, rtp%moments(:, :, 1))
406 18 : qs_env%sim_time = REAL(rtp%i_start, dp)*rtp%dt
407 18 : rtp%times(1) = qs_env%sim_time
408 : CALL print_moments(moments_section, output_unit, rtp%moments(:, :, 1), &
409 18 : qs_env%sim_time, rtp%track_imag_density)
410 : END IF
411 : END IF
412 :
413 514 : DO i_step = rtp%i_start + 1, max_steps
414 376 : IF (output_unit > 0) THEN
415 : WRITE (output_unit, FMT="(/,(T2,A,T40,I6))") &
416 188 : "Real time propagation step:", i_step
417 : END IF
418 376 : energy%efield_core = 0.0_dp
419 376 : qs_env%sim_time = REAL(i_step, dp)*rtp%dt
420 376 : CALL get_qs_env(qs_env, pw_env=pw_env)
421 376 : pw_env%poisson_env%parameters%dbc_params%time = qs_env%sim_time
422 376 : qs_env%sim_step = i_step
423 376 : rtp%istep = i_step - rtp%i_start
424 376 : CALL calculate_ecore_efield(qs_env, .FALSE.)
425 376 : IF (dft_control%apply_external_potential) THEN
426 0 : IF (.NOT. dft_control%expot_control%static) THEN
427 0 : dft_control%eval_external_potential = .TRUE.
428 : END IF
429 : END IF
430 376 : CALL external_c_potential(qs_env, calculate_forces=.FALSE.)
431 376 : CALL external_e_potential(qs_env)
432 376 : CALL cp_iterate(logger%iter_info, last=(i_step == max_steps), iter_nr=i_step)
433 376 : rtp%converged = .FALSE.
434 1256 : DO i_iter = 1, max_iter
435 1256 : IF (i_step == rtp%i_start + 1 .AND. i_iter == 2 .AND. rtp_control%hfx_redistribute) THEN
436 0 : CALL qs_ks_did_change(qs_env%ks_env, s_mstruct_changed=.TRUE.)
437 : END IF
438 1256 : rtp%iter = i_iter
439 1256 : CALL propagation_step(qs_env, rtp, rtp_control)
440 1256 : CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE.)
441 1256 : rtp%energy_new = energy%total
442 1256 : IF (rtp%converged) EXIT
443 1256 : CALL rt_prop_output(qs_env, real_time_propagation, rtp%delta_iter)
444 : END DO
445 514 : IF (rtp%converged) THEN
446 376 : CALL external_control(should_stop, "MD", globenv=globenv)
447 376 : IF (should_stop) CALL cp_iterate(logger%iter_info, last=.TRUE., iter_nr=i_step)
448 376 : time_iter_stop = m_walltime()
449 376 : used_time = time_iter_stop - time_iter_start
450 376 : time_iter_start = time_iter_stop
451 376 : CALL rt_prop_output(qs_env, real_time_propagation, delta_iter=rtp%delta_iter, used_time=used_time)
452 376 : CALL rt_write_input_restart(force_env=force_env, qs_env=qs_env)
453 376 : IF (MODULO(i_step, dft_control%localize_each) == 0) THEN
454 376 : CALL rtp_localize(qs_env, rtp)
455 : END IF
456 376 : IF (should_stop) EXIT
457 : ELSE
458 : EXIT
459 : END IF
460 : END DO
461 138 : CALL cp_rm_iter_level(logger%iter_info, "MD")
462 :
463 138 : IF (.NOT. rtp%converged) THEN
464 : CALL cp_abort(__LOCATION__, "propagation did not converge, "// &
465 0 : "either increase MAX_ITER or use a smaller TIMESTEP")
466 : END IF
467 :
468 138 : CALL timestop(handle)
469 :
470 138 : END SUBROUTINE run_propagation
471 :
472 : ! **************************************************************************************************
473 : !> \brief overwrites some values in the input file such that the .restart
474 : !> file will contain the appropriate information
475 : !> \param md_env ...
476 : !> \param qs_env ...
477 : !> \param force_env ...
478 : !> \author Florian Schiffmann (02.09)
479 : ! **************************************************************************************************
480 :
481 376 : SUBROUTINE rt_write_input_restart(md_env, qs_env, force_env)
482 : TYPE(md_environment_type), OPTIONAL, POINTER :: md_env
483 : TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env
484 : TYPE(force_env_type), POINTER :: force_env
485 :
486 : CHARACTER(len=default_path_length) :: file_name
487 376 : REAL(KIND=dp), DIMENSION(:), POINTER :: tmp_vals
488 : TYPE(cp_logger_type), POINTER :: logger
489 : TYPE(dft_control_type), POINTER :: dft_control
490 : TYPE(section_vals_type), POINTER :: dft_section, efield_section, &
491 : motion_section, print_key, &
492 : root_section, rt_section
493 :
494 376 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
495 376 : root_section => force_env%root_section
496 376 : motion_section => section_vals_get_subs_vals(root_section, "MOTION")
497 376 : dft_section => section_vals_get_subs_vals(root_section, "FORCE_EVAL%DFT")
498 376 : rt_section => section_vals_get_subs_vals(root_section, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")
499 :
500 376 : CALL section_vals_val_set(rt_section, "INITIAL_WFN", i_val=use_rt_restart)
501 376 : CALL section_vals_val_set(rt_section, "APPLY_DELTA_PULSE", l_val=.FALSE.)
502 376 : CALL section_vals_val_set(rt_section, "APPLY_DELTA_PULSE_MAG", l_val=.FALSE.)
503 376 : CALL section_vals_val_set(rt_section, "APPLY_WFN_MIX_INIT_RESTART", l_val=.FALSE.)
504 :
505 376 : logger => cp_get_default_logger()
506 :
507 : ! to continue propagating the TD wavefunction we need to read from the new .rtpwfn
508 376 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
509 : rt_section, "PRINT%RESTART"), cp_p_file)) THEN
510 138 : print_key => section_vals_get_subs_vals(rt_section, "PRINT%RESTART")
511 : file_name = cp_print_key_generate_filename(logger, print_key, &
512 138 : extension=".rtpwfn", my_local=.FALSE.)
513 138 : CALL section_vals_val_set(dft_section, "WFN_RESTART_FILE_NAME", c_val=TRIM(file_name))
514 : END IF
515 :
516 : ! coming from RTP
517 376 : IF (.NOT. PRESENT(md_env)) THEN
518 376 : CALL section_vals_val_set(motion_section, "MD%STEP_START_VAL", i_val=force_env%qs_env%sim_step)
519 : END IF
520 :
521 376 : IF (dft_control%apply_vector_potential) THEN
522 26 : efield_section => section_vals_get_subs_vals(root_section, "FORCE_EVAL%DFT%EFIELD")
523 : NULLIFY (tmp_vals)
524 26 : ALLOCATE (tmp_vals(3))
525 104 : tmp_vals = dft_control%efield_fields(1)%efield%vec_pot_initial
526 : CALL section_vals_val_set(efield_section, "VEC_POT_INITIAL", &
527 : r_vals_ptr=tmp_vals, &
528 26 : i_rep_section=1)
529 : END IF
530 :
531 376 : CALL write_restart(md_env=md_env, root_section=root_section)
532 :
533 376 : END SUBROUTINE rt_write_input_restart
534 :
535 : ! **************************************************************************************************
536 : !> \brief Creates the initial electronic states and allocates the necessary
537 : !> matrices
538 : !> \param qs_env ...
539 : !> \param force_env ...
540 : !> \param rtp_control ...
541 : !> \author Florian Schiffmann (02.09)
542 : ! **************************************************************************************************
543 :
544 214 : SUBROUTINE rt_initial_guess(qs_env, force_env, rtp_control)
545 : TYPE(qs_environment_type), POINTER :: qs_env
546 : TYPE(force_env_type), POINTER :: force_env
547 : TYPE(rtp_control_type), POINTER :: rtp_control
548 :
549 : INTEGER :: homo, ispin
550 : LOGICAL :: energy_consistency
551 : TYPE(cp_fm_type), POINTER :: mo_coeff
552 214 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
553 : TYPE(dft_control_type), POINTER :: dft_control
554 :
555 214 : NULLIFY (matrix_s, dft_control)
556 214 : CALL get_qs_env(qs_env, dft_control=dft_control)
557 214 : CPASSERT(ASSOCIATED(qs_env))
558 :
559 392 : SELECT CASE (rtp_control%initial_wfn)
560 : CASE (use_scf_wfn)
561 178 : qs_env%sim_time = 0.0_dp
562 178 : qs_env%sim_step = 0
563 178 : energy_consistency = .TRUE.
564 : !in the linear scaling case we need a correct kohn-sham matrix, which we cannot get with consistent energies
565 178 : IF (rtp_control%linear_scaling) energy_consistency = .FALSE.
566 : CALL force_env_calc_energy_force(force_env, calc_force=.FALSE., &
567 178 : consistent_energies=energy_consistency)
568 178 : qs_env%run_rtp = .TRUE.
569 178 : ALLOCATE (qs_env%rtp)
570 178 : CALL get_qs_env(qs_env, matrix_s=matrix_s)
571 178 : IF (dft_control%do_admm) THEN
572 10 : CALL hfx_admm_init(qs_env)
573 : CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &
574 10 : rtp_control%linear_scaling, qs_env%admm_env%mos_aux_fit)
575 : ELSE
576 : CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &
577 168 : rtp_control%linear_scaling)
578 : END IF
579 :
580 : CASE (use_restart_wfn, use_rt_restart)
581 36 : CALL qs_energies_init(qs_env, .FALSE.)
582 36 : IF (.NOT. rtp_control%linear_scaling .OR. rtp_control%initial_wfn == use_restart_wfn) THEN
583 86 : DO ispin = 1, SIZE(qs_env%mos)
584 52 : CALL get_mo_set(qs_env%mos(ispin), mo_coeff=mo_coeff, homo=homo)
585 86 : IF (.NOT. ASSOCIATED(mo_coeff)) THEN
586 : CALL init_mo_set(qs_env%mos(ispin), &
587 : qs_env%mpools%ao_mo_fm_pools(ispin)%pool, &
588 52 : name="qs_env%mo"//TRIM(ADJUSTL(cp_to_string(ispin))))
589 : END IF
590 : END DO
591 34 : IF (dft_control%do_admm) CALL hfx_admm_init(qs_env)
592 : END IF
593 36 : ALLOCATE (qs_env%rtp)
594 36 : CALL get_qs_env(qs_env, matrix_s=matrix_s)
595 : CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &
596 36 : rtp_control%linear_scaling, qs_env%admm_env%mos_aux_fit)
597 36 : CALL get_restart_wfn(qs_env)
598 36 : CPASSERT(ASSOCIATED(qs_env))
599 :
600 250 : qs_env%run_rtp = .TRUE.
601 : END SELECT
602 :
603 214 : END SUBROUTINE rt_initial_guess
604 :
605 : ! **************************************************************************************************
606 : !> \brief ...
607 : !> \param qs_env ...
608 : !> \param imag_p ...
609 : !> \param imag_ks ...
610 : !> \param imag_h ...
611 : ! **************************************************************************************************
612 214 : SUBROUTINE rt_init_complex_quantities(qs_env, imag_p, imag_ks, imag_h)
613 : TYPE(qs_environment_type), POINTER :: qs_env
614 : LOGICAL, INTENT(in) :: imag_p, imag_ks, imag_h
615 :
616 : TYPE(dft_control_type), POINTER :: dft_control
617 : TYPE(qs_ks_env_type), POINTER :: ks_env
618 : TYPE(qs_rho_type), POINTER :: rho
619 : TYPE(rt_prop_type), POINTER :: rtp
620 :
621 214 : NULLIFY (ks_env, rho, dft_control)
622 :
623 : CALL get_qs_env(qs_env, &
624 : dft_control=dft_control, &
625 : ks_env=ks_env, &
626 : rho=rho, &
627 214 : rtp=rtp)
628 :
629 : ! rho
630 214 : CALL qs_rho_set(rho, complex_rho_ao=imag_p)
631 214 : IF (imag_p) CALL allocate_rho_ao_imag_from_real(rho, qs_env)
632 :
633 : ! ks
634 214 : CALL set_ks_env(ks_env, complex_ks=imag_ks)
635 214 : IF (imag_ks) THEN
636 50 : CALL qs_ks_allocate_basics(qs_env, is_complex=imag_ks)
637 50 : IF (.NOT. dft_control%rtp_control%fixed_ions) THEN
638 26 : CALL rtp_create_SinvH_imag(rtp, dft_control%nspins)
639 : END IF
640 : END IF
641 :
642 : ! h
643 214 : IF (imag_h) CALL qs_matrix_h_allocate_imag_from_real(qs_env)
644 :
645 214 : END SUBROUTINE rt_init_complex_quantities
646 :
647 : ! **************************************************************************************************
648 : !> \brief Allocates and fills the local moment matrices (only available for linear scaling)
649 : !> \param rtp Real time propagtion properties - local moment matrices are stored there
650 : !> \param qs_env QS environment necessary for moment matrix calculation
651 : ! **************************************************************************************************
652 18 : SUBROUTINE rt_init_local_moments(rtp, qs_env)
653 : TYPE(rt_prop_type), POINTER :: rtp
654 : TYPE(qs_environment_type), POINTER :: qs_env
655 :
656 : INTEGER :: k, nspin, output_unit
657 : REAL(kind=dp), DIMENSION(3) :: reference_point
658 : TYPE(cp_logger_type), POINTER :: logger
659 18 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_old
660 : TYPE(dft_control_type), POINTER :: dft_control
661 : TYPE(rtp_control_type), POINTER :: rtc
662 : TYPE(section_vals_type), POINTER :: input, moments_section
663 :
664 36 : logger => cp_get_default_logger()
665 18 : output_unit = cp_logger_get_default_io_unit(logger)
666 :
667 18 : CALL get_qs_env(qs_env, dft_control=dft_control, matrix_s=matrix_s, input=input)
668 18 : rtc => dft_control%rtp_control
669 : moments_section => section_vals_get_subs_vals(input, &
670 18 : "DFT%REAL_TIME_PROPAGATION%PRINT%MOMENTS")
671 :
672 : ! Construct the local moments matrix - copy from matrix_s structure
673 : ! NOTE : construction where blocks are allocated by neighbour lists does not seem to work,
674 : ! so doing a copy instead of:
675 : ! CALL dbcsr_create(rtp%local_moments(k)%matrix, template=matrix_s(1)%matrix, &
676 : ! name="Local moment")
677 : ! CALL cp_dbcsr_alloc_block_from_nbl(rtp%local_moments(k)%matrix, sab_all)
678 18 : NULLIFY (rtp%local_moments)
679 72 : ALLOCATE (rtp%local_moments(3))
680 72 : DO k = 1, 3
681 54 : NULLIFY (rtp%local_moments(k)%matrix)
682 54 : ALLOCATE (rtp%local_moments(k)%matrix)
683 54 : CALL dbcsr_create(rtp%local_moments(k)%matrix, template=matrix_s(1)%matrix, name="Local moment")
684 54 : CALL dbcsr_copy(rtp%local_moments(k)%matrix, matrix_s(1)%matrix)
685 72 : CALL dbcsr_set(rtp%local_moments(k)%matrix, 0.0_dp)
686 : END DO
687 : ! Workspace allocation
688 18 : NULLIFY (rtp%local_moments_work)
689 18 : ALLOCATE (rtp%local_moments_work)
690 18 : CALL dbcsr_create(rtp%local_moments_work, template=rtp%local_moments(1)%matrix, name="tmp")
691 18 : CALL dbcsr_copy(rtp%local_moments_work, rtp%local_moments(1)%matrix)
692 :
693 : CALL get_reference_point(rpoint=reference_point, qs_env=qs_env, &
694 18 : reference=rtc%moment_trace_ref_type, ref_point=rtc%moment_trace_user_ref_point)
695 :
696 18 : CALL build_local_moment_matrix(qs_env, rtp%local_moments, 1, reference_point)
697 :
698 : ! Allocate the moments trace and output start moments
699 18 : CALL get_rtp(rtp, rho_old=rho_old)
700 18 : nspin = SIZE(rho_old)/2
701 576 : ALLOCATE (rtp%moments(SIZE(rho_old)/2, 3, rtp%nsteps + 1), source=CMPLX(0.0, 0.0, kind=dp))
702 18 : NULLIFY (rtp%times)
703 54 : ALLOCATE (rtp%times(rtp%nsteps + 1))
704 18 : NULLIFY (rtp%fields)
705 270 : ALLOCATE (rtp%fields(3, rtp%nsteps + 1), source=CMPLX(0.0, 0.0, kind=dp))
706 :
707 18 : END SUBROUTINE rt_init_local_moments
708 :
709 : ! **************************************************************************************************
710 : !> \brief Allocates and fills the local moment matrices (only available for linear scaling)
711 : !> \param qs_env QS environment necessary for moment matrix calculation
712 : ! **************************************************************************************************
713 18 : SUBROUTINE final_ft_output(qs_env)
714 : TYPE(qs_environment_type), POINTER :: qs_env
715 :
716 : INTEGER :: k, unit_nr
717 : TYPE(cell_type), POINTER :: cell
718 : TYPE(cp_logger_type), POINTER :: logger
719 : TYPE(dft_control_type), POINTER :: dft_control
720 : TYPE(rt_prop_type), POINTER :: rtp
721 : TYPE(section_vals_type), POINTER :: input, rtp_section
722 :
723 18 : CALL get_qs_env(qs_env, cell=cell, rtp=rtp, input=input, dft_control=dft_control)
724 18 : rtp_section => section_vals_get_subs_vals(input, "DFT%REAL_TIME_PROPAGATION")
725 18 : logger => cp_get_default_logger()
726 18 : unit_nr = cp_logger_get_default_io_unit(logger)
727 : CALL print_ft(rtp_section, rtp%moments, rtp%times, rtp%fields, dft_control%rtp_control, &
728 18 : info_opt=unit_nr, cell=cell)
729 : ! Deallocating the local moments matrices and array
730 72 : DO k = 1, 3
731 54 : CALL dbcsr_release(rtp%local_moments(k)%matrix)
732 72 : DEALLOCATE (rtp%local_moments(k)%matrix)
733 : END DO
734 18 : DEALLOCATE (rtp%local_moments)
735 18 : CALL dbcsr_release(rtp%local_moments_work)
736 18 : DEALLOCATE (rtp%local_moments_work)
737 18 : DEALLOCATE (rtp%moments)
738 18 : DEALLOCATE (rtp%times)
739 18 : DEALLOCATE (rtp%fields)
740 18 : END SUBROUTINE final_ft_output
741 :
742 : END MODULE rt_propagation
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