Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Routines 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_type,&
31 : cp_to_string
32 : USE cp_output_handling, ONLY: cp_add_iter_level,&
33 : cp_iterate,&
34 : cp_p_file,&
35 : cp_print_key_generate_filename,&
36 : cp_print_key_should_output,&
37 : cp_print_key_unit_nr,&
38 : cp_rm_iter_level
39 : USE efield_utils, ONLY: calculate_ecore_efield
40 : USE force_env_methods, ONLY: force_env_calc_energy_force
41 : USE force_env_types, ONLY: force_env_get,&
42 : force_env_type
43 : USE global_types, ONLY: global_environment_type
44 : USE hfx_admm_utils, ONLY: hfx_admm_init
45 : USE input_constants, ONLY: real_time_propagation,&
46 : use_restart_wfn,&
47 : use_rt_restart,&
48 : use_scf_wfn
49 : USE input_cp2k_restarts, ONLY: write_restart
50 : USE input_section_types, ONLY: section_vals_get,&
51 : section_vals_get_subs_vals,&
52 : section_vals_type,&
53 : section_vals_val_get,&
54 : section_vals_val_set
55 : USE kinds, ONLY: default_path_length,&
56 : dp
57 : USE machine, ONLY: m_walltime
58 : USE md_environment_types, ONLY: md_environment_type
59 : USE moments_utils, ONLY: get_reference_point
60 : USE pw_env_types, ONLY: pw_env_type
61 : USE qs_core_hamiltonian, ONLY: qs_matrix_h_allocate_imag_from_real
62 : USE qs_energy_init, ONLY: qs_energies_init
63 : USE qs_energy_types, ONLY: qs_energy_type
64 : USE qs_environment_types, ONLY: get_qs_env,&
65 : qs_environment_type
66 : USE qs_external_potential, ONLY: external_c_potential,&
67 : external_e_potential
68 : USE qs_ks_methods, ONLY: qs_ks_allocate_basics,&
69 : qs_ks_update_qs_env
70 : USE qs_ks_types, ONLY: qs_ks_did_change,&
71 : qs_ks_env_type,&
72 : set_ks_env
73 : USE qs_mo_io, ONLY: wfn_restart_file_name
74 : USE qs_mo_types, ONLY: get_mo_set,&
75 : init_mo_set,&
76 : mo_set_type
77 : USE qs_moments, ONLY: build_local_moment_matrix
78 : USE qs_rho_methods, ONLY: allocate_rho_ao_imag_from_real
79 : USE qs_rho_types, ONLY: qs_rho_set,&
80 : qs_rho_type
81 : USE rt_delta_pulse, ONLY: apply_delta_pulse
82 : USE rt_hfx_utils, ONLY: rtp_hfx_rebuild
83 : USE rt_projection_mo_utils, ONLY: init_mo_projection
84 : USE rt_propagation_methods, ONLY: propagation_step
85 : USE rt_propagation_output, ONLY: calc_local_moment,&
86 : print_ft,&
87 : print_moments,&
88 : rt_prop_output
89 : USE rt_propagation_types, ONLY: get_rtp,&
90 : rt_prop_create,&
91 : rt_prop_type,&
92 : rtp_create_SinvH_imag,&
93 : rtp_history_create
94 : USE rt_propagation_utils, ONLY: calc_S_derivs,&
95 : calc_update_rho,&
96 : calc_update_rho_sparse,&
97 : get_restart_wfn,&
98 : read_moments,&
99 : recalculate_fields,&
100 : warn_section_unused
101 : USE rt_propagation_velocity_gauge, ONLY: velocity_gauge_ks_matrix
102 : USE rt_propagator_init, ONLY: init_propagators,&
103 : rt_initialize_rho_from_mos
104 : #include "../base/base_uses.f90"
105 :
106 : IMPLICIT NONE
107 :
108 : PRIVATE
109 :
110 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rt_propagation'
111 :
112 : PUBLIC :: rt_prop_setup
113 :
114 : CONTAINS
115 :
116 : ! **************************************************************************************************
117 : !> \brief creates rtp_type, gets the initial state, either by reading MO's
118 : !> from file or calling SCF run
119 : !> \param force_env ...
120 : !> \author Florian Schiffmann (02.09)
121 : ! **************************************************************************************************
122 :
123 594 : SUBROUTINE rt_prop_setup(force_env)
124 : TYPE(force_env_type), POINTER :: force_env
125 :
126 : INTEGER :: aspc_order
127 : LOGICAL :: magnetic, vel_reprs
128 : TYPE(dft_control_type), POINTER :: dft_control
129 : TYPE(global_environment_type), POINTER :: globenv
130 : TYPE(qs_energy_type), POINTER :: energy
131 : TYPE(qs_environment_type), POINTER :: qs_env
132 : TYPE(rt_prop_type), POINTER :: rtp
133 : TYPE(rtp_control_type), POINTER :: rtp_control
134 : TYPE(section_vals_type), POINTER :: hfx_sections, input, ls_scf_section, md_section, &
135 : motion_section, print_moments_section, rtp_print_section, rtp_section
136 :
137 198 : NULLIFY (qs_env, rtp_control, dft_control)
138 :
139 198 : CALL cite_reference(Andermatt2016)
140 :
141 198 : CALL force_env_get(force_env=force_env, qs_env=qs_env, globenv=globenv)
142 198 : CALL get_qs_env(qs_env, dft_control=dft_control, energy=energy)
143 198 : rtp_control => dft_control%rtp_control
144 :
145 : ! Takes care that an initial wavefunction/density is available
146 : ! Can either be by performing an scf loop or reading a restart
147 198 : CALL rt_initial_guess(qs_env, force_env, rtp_control)
148 :
149 : ! Initializes the extrapolation
150 198 : NULLIFY (rtp)
151 198 : CALL get_qs_env(qs_env=qs_env, rtp=rtp, input=input)
152 198 : aspc_order = rtp_control%aspc_order
153 198 : CALL rtp_history_create(rtp, aspc_order)
154 :
155 : ! Reads the simulation parameters from the input
156 198 : motion_section => section_vals_get_subs_vals(force_env%root_section, "MOTION")
157 198 : md_section => section_vals_get_subs_vals(motion_section, "MD")
158 198 : hfx_sections => section_vals_get_subs_vals(force_env%root_section, "FORCE_EVAL%DFT%XC%HF")
159 198 : rtp_section => section_vals_get_subs_vals(force_env%root_section, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")
160 198 : print_moments_section => section_vals_get_subs_vals(force_env%root_section, "FORCE_EVAL%DFT%PRINT%MOMENTS")
161 198 : CALL section_vals_val_get(md_section, "TIMESTEP", r_val=qs_env%rtp%dt)
162 198 : CALL section_vals_val_get(md_section, "STEP_START_VAL", i_val=qs_env%rtp%i_start)
163 198 : CALL section_vals_val_get(md_section, "STEPS", i_val=rtp%nsteps)
164 198 : CALL section_vals_val_get(md_section, "MAX_STEPS", i_val=rtp%max_steps)
165 :
166 198 : ls_scf_section => section_vals_get_subs_vals(input, "DFT%LS_SCF")
167 198 : CALL section_vals_val_get(ls_scf_section, "EPS_FILTER", r_val=rtp%filter_eps)
168 198 : IF (.NOT. qs_env%rtp%linear_scaling) rtp%filter_eps = 0.0_dp
169 198 : IF (rtp_control%acc_ref < 1) rtp_control%acc_ref = 1
170 198 : rtp%filter_eps_small = rtp%filter_eps/rtp_control%acc_ref
171 198 : CALL section_vals_val_get(ls_scf_section, "EPS_LANCZOS", r_val=rtp%lanzcos_threshold)
172 198 : CALL section_vals_val_get(ls_scf_section, "MAX_ITER_LANCZOS", i_val=rtp%lanzcos_max_iter)
173 198 : CALL section_vals_val_get(ls_scf_section, "SIGN_SQRT_ORDER", i_val=rtp%newton_schulz_order)
174 198 : CALL section_vals_get(hfx_sections, explicit=rtp%do_hfx)
175 198 : CALL section_vals_val_get(print_moments_section, "MAGNETIC", l_val=magnetic)
176 198 : CALL section_vals_val_get(print_moments_section, "VEL_REPRS", l_val=vel_reprs)
177 :
178 : rtp%track_imag_density = (magnetic) .OR. (vel_reprs) .OR. (rtp_control%velocity_gauge) &
179 198 : .OR. (rtp%do_hfx) .OR. (.NOT. rtp_control%fixed_ions)
180 198 : rtp%propagate_complex_ks = rtp%do_hfx .OR. rtp_control%velocity_gauge
181 :
182 : ! Marek : In case some print sections that apply so far only to RTBSE are present,
183 : ! warn the user that the quantities will not be in fact printed out
184 198 : rtp_print_section => section_vals_get_subs_vals(rtp_section, "PRINT")
185 : CALL warn_section_unused(rtp_print_section, "DENSITY_MATRIX", &
186 198 : "DENSITY_MATRIX printing not implemented for non-RTBSE code.")
187 :
188 : CALL rt_init_complex_quantities(qs_env, imag_p=rtp%track_imag_density, &
189 198 : imag_ks=rtp%propagate_complex_ks, imag_h=rtp_control%velocity_gauge)
190 :
191 198 : IF (rtp_control%save_local_moments) CALL rt_init_local_moments(rtp, qs_env)
192 :
193 : ! Hmm, not really like to initialize with the structure of S but I reckon it is
194 : ! done everywhere like this
195 198 : IF (rtp%do_hfx) CALL rtp_hfx_rebuild(qs_env)
196 :
197 : ! Setup the MO projection environment if required
198 198 : IF (rtp_control%is_proj_mo) CALL init_mo_projection(qs_env, rtp_control)
199 :
200 198 : CALL init_propagation_run(qs_env)
201 198 : IF (.NOT. rtp_control%fixed_ions) THEN
202 : !derivativs of the overlap needed for EMD
203 72 : CALL calc_S_derivs(qs_env)
204 : ! a bit hidden, but computes SinvH and SinvB (calc_SinvH for CN,EM and ARNOLDI)
205 : ! make_etrs_exp in case of ETRS in combination with TAYLOR and PADE
206 : END IF
207 198 : CALL init_propagators(qs_env)
208 198 : IF (rtp_control%fixed_ions) THEN
209 126 : CALL run_propagation(qs_env, force_env, globenv)
210 : ELSE
211 72 : rtp_control%initial_step = .TRUE.
212 72 : CALL force_env_calc_energy_force(force_env, calc_force=.TRUE.)
213 72 : rtp_control%initial_step = .FALSE.
214 72 : rtp%energy_old = energy%total
215 : END IF
216 :
217 198 : IF (rtp_control%save_local_moments) THEN
218 : ! Call routines for outputs and deallocations of FT observables
219 18 : CALL final_ft_output(qs_env)
220 : END IF
221 :
222 198 : IF (ASSOCIATED(rtp_control%print_pol_elements)) DEALLOCATE (rtp_control%print_pol_elements)
223 :
224 198 : END SUBROUTINE rt_prop_setup
225 :
226 : ! **************************************************************************************************
227 : !> \brief calculates the matrices needed in the first step of EMD/RTP
228 : !> \param qs_env ...
229 : !> \author Florian Schiffmann (02.09)
230 : ! **************************************************************************************************
231 :
232 198 : SUBROUTINE init_propagation_run(qs_env)
233 : TYPE(qs_environment_type), POINTER :: qs_env
234 :
235 : REAL(KIND=dp), PARAMETER :: zero = 0.0_dp
236 :
237 : INTEGER :: i, ispin, re
238 : INTEGER, DIMENSION(2) :: nelectron_spin
239 198 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_new, mos_old
240 198 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, rho_new, rho_old
241 : TYPE(dft_control_type), POINTER :: dft_control
242 198 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
243 : TYPE(rt_prop_type), POINTER :: rtp
244 : TYPE(rtp_control_type), POINTER :: rtp_control
245 :
246 198 : NULLIFY (dft_control, rtp, rtp_control)
247 :
248 198 : CALL cite_reference(Andermatt2016)
249 :
250 : CALL get_qs_env(qs_env, &
251 : rtp=rtp, &
252 198 : dft_control=dft_control)
253 198 : rtp_control => dft_control%rtp_control
254 :
255 198 : IF (rtp_control%initial_wfn == use_scf_wfn) THEN
256 162 : IF (rtp_control%apply_delta_pulse .OR. rtp_control%apply_delta_pulse_mag) THEN
257 54 : CALL apply_delta_pulse(qs_env, rtp, rtp_control)
258 : ELSE
259 108 : IF (.NOT. rtp%linear_scaling) THEN
260 74 : CALL get_rtp(rtp=rtp, mos_old=mos_old)
261 74 : CALL get_qs_env(qs_env, mos=mos)
262 162 : DO i = 1, SIZE(mos)
263 88 : CALL cp_fm_to_fm(mos(i)%mo_coeff, mos_old(2*i - 1))
264 162 : CALL cp_fm_set_all(mos_old(2*i), zero, zero)
265 : END DO
266 : END IF
267 : END IF
268 : END IF
269 :
270 198 : IF (.NOT. rtp%linear_scaling) THEN
271 108 : CALL get_rtp(rtp=rtp, mos_old=mos_old, mos_new=mos_new)
272 384 : DO i = 1, SIZE(mos_old)
273 384 : CALL cp_fm_to_fm(mos_old(i), mos_new(i))
274 : END DO
275 108 : CALL calc_update_rho(qs_env)
276 : ELSE
277 90 : IF (rtp_control%initial_wfn == use_scf_wfn) THEN
278 : CALL get_qs_env(qs_env, &
279 : matrix_ks=matrix_ks, &
280 : mos=mos, &
281 74 : nelectron_spin=nelectron_spin)
282 74 : IF (ASSOCIATED(mos)) THEN
283 : !The wavefunction was minimized by an mo based algorith. P is therefore calculated from the mos
284 64 : IF (ASSOCIATED(rtp%mos)) THEN
285 40 : IF (ASSOCIATED(rtp%mos%old)) THEN
286 : ! Delta kick was applied and the results is in rtp%mos%old
287 40 : CALL rt_initialize_rho_from_mos(rtp, mos, mos_old=rtp%mos%old)
288 : ELSE
289 0 : CALL rt_initialize_rho_from_mos(rtp, mos)
290 : END IF
291 : ELSE
292 24 : CALL rt_initialize_rho_from_mos(rtp, mos)
293 : END IF
294 : ELSE
295 : !The wavefunction was minimized using a linear scaling method. The density matrix is therefore taken from the ls_scf_env.
296 10 : CALL get_rtp(rtp=rtp, rho_old=rho_old, rho_new=rho_new)
297 24 : DO ispin = 1, SIZE(rho_old)/2
298 14 : re = 2*ispin - 1
299 14 : CALL dbcsr_copy(rho_old(re)%matrix, qs_env%ls_scf_env%matrix_p(ispin))
300 24 : CALL dbcsr_copy(rho_new(re)%matrix, qs_env%ls_scf_env%matrix_p(ispin))
301 : END DO
302 : END IF
303 74 : CALL calc_update_rho_sparse(qs_env)
304 : END IF
305 : END IF
306 : ! Modify KS matrix to include the additional terms in the velocity gauge
307 198 : IF (rtp_control%velocity_gauge) THEN
308 : ! As matrix_h and matrix_h_im are not updated by qs_ks_update_qs_env()
309 : ! the non-gauge transformed non-local part has to be subtracted here
310 8 : CALL velocity_gauge_ks_matrix(qs_env, subtract_nl_term=.TRUE.)
311 : END IF
312 198 : CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE.)
313 :
314 198 : END SUBROUTINE init_propagation_run
315 :
316 : ! **************************************************************************************************
317 : !> \brief performs the real RTP run, gets information from MD section
318 : !> uses MD as iteration level
319 : !> \param qs_env ...
320 : !> \param force_env ...
321 : !> \param globenv ...
322 : !> \author Florian Schiffmann (02.09)
323 : ! **************************************************************************************************
324 :
325 126 : SUBROUTINE run_propagation(qs_env, force_env, globenv)
326 : TYPE(qs_environment_type), POINTER :: qs_env
327 : TYPE(force_env_type), POINTER :: force_env
328 : TYPE(global_environment_type), POINTER :: globenv
329 :
330 : CHARACTER(len=*), PARAMETER :: routineN = 'run_propagation'
331 :
332 : INTEGER :: aspc_order, handle, i_iter, i_step, &
333 : max_iter, max_steps, output_unit
334 : LOGICAL :: moments_read, should_stop
335 : REAL(Kind=dp) :: eps_ener, time_iter_start, &
336 : time_iter_stop, used_time
337 : TYPE(cp_logger_type), POINTER :: logger
338 126 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_new
339 : TYPE(dft_control_type), POINTER :: dft_control
340 : TYPE(pw_env_type), POINTER :: pw_env
341 : TYPE(qs_energy_type), POINTER :: energy
342 : TYPE(rt_prop_type), POINTER :: rtp
343 : TYPE(rtp_control_type), POINTER :: rtp_control
344 : TYPE(section_vals_type), POINTER :: input, moments_section, rtp_section
345 :
346 126 : should_stop = .FALSE.
347 126 : CALL timeset(routineN, handle)
348 :
349 126 : CALL cite_reference(Andermatt2016)
350 :
351 126 : NULLIFY (logger, dft_control, energy, rtp, rtp_control, input, rtp_section)
352 126 : logger => cp_get_default_logger()
353 :
354 126 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, rtp=rtp, energy=energy, input=input)
355 :
356 126 : rtp_control => dft_control%rtp_control
357 126 : max_steps = MIN(rtp%nsteps, rtp%max_steps)
358 126 : max_iter = rtp_control%max_iter
359 126 : eps_ener = rtp_control%eps_ener
360 :
361 126 : aspc_order = rtp_control%aspc_order
362 :
363 126 : rtp%energy_old = energy%total
364 126 : time_iter_start = m_walltime()
365 126 : CALL cp_add_iter_level(logger%iter_info, "MD")
366 126 : CALL cp_iterate(logger%iter_info, iter_nr=0)
367 126 : IF (rtp%i_start >= max_steps) CALL cp_abort(__LOCATION__, &
368 0 : "maximum step number smaller than initial step value")
369 :
370 126 : rtp_section => section_vals_get_subs_vals(input, "DFT%REAL_TIME_PROPAGATION")
371 : output_unit = cp_print_key_unit_nr(logger, rtp_section, "PRINT%PROGRAM_RUN_INFO", &
372 126 : extension=".scfLog")
373 : ! Add the zero iteration moments to the moment trace
374 126 : IF (rtp_control%save_local_moments) THEN
375 18 : CALL get_rtp(rtp, rho_new=rho_new)
376 18 : moments_section => section_vals_get_subs_vals(rtp_section, "PRINT%MOMENTS")
377 : ! TODO : Conditions on when not to read the files
378 18 : CALL read_moments(moments_section, 0, rtp%i_start, rtp%moments, rtp%times, moments_read)
379 : ! Recalculate the field at times in the trace/Read the field from the files
380 18 : CALL recalculate_fields(rtp%fields, rtp%times, 0, rtp%i_start, dft_control)
381 18 : IF (.NOT. moments_read) THEN
382 18 : CALL calc_local_moment(rtp%local_moments, rho_new, rtp%local_moments_work, rtp%moments(:, :, 1))
383 18 : qs_env%sim_time = REAL(rtp%i_start, dp)*rtp%dt
384 18 : rtp%times(1) = qs_env%sim_time
385 : CALL print_moments(moments_section, output_unit, rtp%moments(:, :, 1), &
386 18 : qs_env%sim_time, rtp%track_imag_density)
387 : END IF
388 : END IF
389 :
390 470 : DO i_step = rtp%i_start + 1, max_steps
391 344 : IF (output_unit > 0) THEN
392 : WRITE (output_unit, FMT="(/,(T2,A,T40,I6))") &
393 172 : "Real time propagation step:", i_step
394 : END IF
395 344 : energy%efield_core = 0.0_dp
396 344 : qs_env%sim_time = REAL(i_step, dp)*rtp%dt
397 344 : CALL get_qs_env(qs_env, pw_env=pw_env)
398 344 : pw_env%poisson_env%parameters%dbc_params%time = qs_env%sim_time
399 344 : qs_env%sim_step = i_step
400 344 : rtp%istep = i_step - rtp%i_start
401 344 : CALL calculate_ecore_efield(qs_env, .FALSE.)
402 344 : IF (dft_control%apply_external_potential) THEN
403 0 : IF (.NOT. dft_control%expot_control%static) THEN
404 0 : dft_control%eval_external_potential = .TRUE.
405 : END IF
406 : END IF
407 344 : CALL external_c_potential(qs_env, calculate_forces=.FALSE.)
408 344 : CALL external_e_potential(qs_env)
409 344 : CALL cp_iterate(logger%iter_info, last=(i_step == max_steps), iter_nr=i_step)
410 344 : rtp%converged = .FALSE.
411 1140 : DO i_iter = 1, max_iter
412 1140 : IF (i_step == rtp%i_start + 1 .AND. i_iter == 2 .AND. rtp_control%hfx_redistribute) &
413 0 : CALL qs_ks_did_change(qs_env%ks_env, s_mstruct_changed=.TRUE.)
414 1140 : rtp%iter = i_iter
415 1140 : CALL propagation_step(qs_env, rtp, rtp_control)
416 1140 : CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE.)
417 1140 : rtp%energy_new = energy%total
418 1140 : IF (rtp%converged) EXIT
419 1140 : CALL rt_prop_output(qs_env, real_time_propagation, rtp%delta_iter)
420 : END DO
421 470 : IF (rtp%converged) THEN
422 344 : CALL external_control(should_stop, "MD", globenv=globenv)
423 344 : IF (should_stop) CALL cp_iterate(logger%iter_info, last=.TRUE., iter_nr=i_step)
424 344 : time_iter_stop = m_walltime()
425 344 : used_time = time_iter_stop - time_iter_start
426 344 : time_iter_start = time_iter_stop
427 344 : CALL rt_prop_output(qs_env, real_time_propagation, delta_iter=rtp%delta_iter, used_time=used_time)
428 344 : CALL rt_write_input_restart(force_env=force_env, qs_env=qs_env)
429 344 : IF (should_stop) EXIT
430 : ELSE
431 : EXIT
432 : END IF
433 : END DO
434 126 : CALL cp_rm_iter_level(logger%iter_info, "MD")
435 :
436 126 : IF (.NOT. rtp%converged) &
437 : CALL cp_abort(__LOCATION__, "propagation did not converge, "// &
438 0 : "either increase MAX_ITER or use a smaller TIMESTEP")
439 :
440 126 : CALL timestop(handle)
441 :
442 126 : END SUBROUTINE run_propagation
443 :
444 : ! **************************************************************************************************
445 : !> \brief overwrites some values in the input file such that the .restart
446 : !> file will contain the appropriate information
447 : !> \param md_env ...
448 : !> \param qs_env ...
449 : !> \param force_env ...
450 : !> \author Florian Schiffmann (02.09)
451 : ! **************************************************************************************************
452 :
453 344 : SUBROUTINE rt_write_input_restart(md_env, qs_env, force_env)
454 : TYPE(md_environment_type), OPTIONAL, POINTER :: md_env
455 : TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env
456 : TYPE(force_env_type), POINTER :: force_env
457 :
458 : CHARACTER(len=default_path_length) :: file_name
459 344 : REAL(KIND=dp), DIMENSION(:), POINTER :: tmp_vals
460 : TYPE(cp_logger_type), POINTER :: logger
461 : TYPE(dft_control_type), POINTER :: dft_control
462 : TYPE(section_vals_type), POINTER :: dft_section, efield_section, &
463 : motion_section, print_key, &
464 : root_section, rt_section
465 :
466 344 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
467 344 : root_section => force_env%root_section
468 344 : motion_section => section_vals_get_subs_vals(root_section, "MOTION")
469 344 : dft_section => section_vals_get_subs_vals(root_section, "FORCE_EVAL%DFT")
470 344 : rt_section => section_vals_get_subs_vals(root_section, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")
471 :
472 344 : CALL section_vals_val_set(rt_section, "INITIAL_WFN", i_val=use_rt_restart)
473 344 : CALL section_vals_val_set(rt_section, "APPLY_DELTA_PULSE", l_val=.FALSE.)
474 344 : CALL section_vals_val_set(rt_section, "APPLY_DELTA_PULSE_MAG", l_val=.FALSE.)
475 344 : CALL section_vals_val_set(rt_section, "APPLY_WFN_MIX_INIT_RESTART", l_val=.FALSE.)
476 :
477 344 : logger => cp_get_default_logger()
478 :
479 : ! to continue propagating the TD wavefunction we need to read from the new .rtpwfn
480 344 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
481 : rt_section, "PRINT%RESTART"), cp_p_file)) THEN
482 126 : print_key => section_vals_get_subs_vals(rt_section, "PRINT%RESTART")
483 : file_name = cp_print_key_generate_filename(logger, print_key, &
484 126 : extension=".rtpwfn", my_local=.FALSE.)
485 126 : CALL section_vals_val_set(dft_section, "WFN_RESTART_FILE_NAME", c_val=TRIM(file_name))
486 : END IF
487 :
488 : ! coming from RTP
489 344 : IF (.NOT. PRESENT(md_env)) THEN
490 344 : CALL section_vals_val_set(motion_section, "MD%STEP_START_VAL", i_val=force_env%qs_env%sim_step)
491 : END IF
492 :
493 344 : IF (dft_control%apply_vector_potential) THEN
494 22 : efield_section => section_vals_get_subs_vals(root_section, "FORCE_EVAL%DFT%EFIELD")
495 : NULLIFY (tmp_vals)
496 22 : ALLOCATE (tmp_vals(3))
497 88 : tmp_vals = dft_control%efield_fields(1)%efield%vec_pot_initial
498 : CALL section_vals_val_set(efield_section, "VEC_POT_INITIAL", &
499 : r_vals_ptr=tmp_vals, &
500 22 : i_rep_section=1)
501 : END IF
502 :
503 344 : CALL write_restart(md_env=md_env, root_section=root_section)
504 :
505 344 : END SUBROUTINE rt_write_input_restart
506 :
507 : ! **************************************************************************************************
508 : !> \brief Creates the initial electronic states and allocates the necessary
509 : !> matrices
510 : !> \param qs_env ...
511 : !> \param force_env ...
512 : !> \param rtp_control ...
513 : !> \author Florian Schiffmann (02.09)
514 : ! **************************************************************************************************
515 :
516 198 : SUBROUTINE rt_initial_guess(qs_env, force_env, rtp_control)
517 : TYPE(qs_environment_type), POINTER :: qs_env
518 : TYPE(force_env_type), POINTER :: force_env
519 : TYPE(rtp_control_type), POINTER :: rtp_control
520 :
521 : INTEGER :: homo, ispin
522 : LOGICAL :: energy_consistency
523 : TYPE(cp_fm_type), POINTER :: mo_coeff
524 198 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
525 : TYPE(dft_control_type), POINTER :: dft_control
526 :
527 198 : NULLIFY (matrix_s, dft_control)
528 198 : CALL get_qs_env(qs_env, dft_control=dft_control)
529 198 : CPASSERT(ASSOCIATED(qs_env))
530 :
531 360 : SELECT CASE (rtp_control%initial_wfn)
532 : CASE (use_scf_wfn)
533 162 : qs_env%sim_time = 0.0_dp
534 162 : qs_env%sim_step = 0
535 162 : energy_consistency = .TRUE.
536 : !in the linear scaling case we need a correct kohn-sham matrix, which we cannot get with consistent energies
537 162 : IF (rtp_control%linear_scaling) energy_consistency = .FALSE.
538 : CALL force_env_calc_energy_force(force_env, calc_force=.FALSE., &
539 162 : consistent_energies=energy_consistency)
540 162 : qs_env%run_rtp = .TRUE.
541 162 : ALLOCATE (qs_env%rtp)
542 162 : CALL get_qs_env(qs_env, matrix_s=matrix_s)
543 162 : IF (dft_control%do_admm) THEN
544 6 : CALL hfx_admm_init(qs_env)
545 : CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &
546 6 : rtp_control%linear_scaling, qs_env%admm_env%mos_aux_fit)
547 : ELSE
548 : CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &
549 156 : rtp_control%linear_scaling)
550 : END IF
551 :
552 : CASE (use_restart_wfn, use_rt_restart)
553 36 : CALL qs_energies_init(qs_env, .FALSE.)
554 36 : IF (.NOT. rtp_control%linear_scaling .OR. rtp_control%initial_wfn == use_restart_wfn) THEN
555 86 : DO ispin = 1, SIZE(qs_env%mos)
556 52 : CALL get_mo_set(qs_env%mos(ispin), mo_coeff=mo_coeff, homo=homo)
557 86 : IF (.NOT. ASSOCIATED(mo_coeff)) THEN
558 : CALL init_mo_set(qs_env%mos(ispin), &
559 : qs_env%mpools%ao_mo_fm_pools(ispin)%pool, &
560 52 : name="qs_env%mo"//TRIM(ADJUSTL(cp_to_string(ispin))))
561 : END IF
562 : END DO
563 34 : IF (dft_control%do_admm) CALL hfx_admm_init(qs_env)
564 : END IF
565 36 : ALLOCATE (qs_env%rtp)
566 36 : CALL get_qs_env(qs_env, matrix_s=matrix_s)
567 : CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &
568 36 : rtp_control%linear_scaling, qs_env%admm_env%mos_aux_fit)
569 36 : CALL get_restart_wfn(qs_env)
570 36 : CPASSERT(ASSOCIATED(qs_env))
571 :
572 234 : qs_env%run_rtp = .TRUE.
573 : END SELECT
574 :
575 198 : END SUBROUTINE rt_initial_guess
576 :
577 : ! **************************************************************************************************
578 : !> \brief ...
579 : !> \param qs_env ...
580 : !> \param imag_p ...
581 : !> \param imag_ks ...
582 : !> \param imag_h ...
583 : ! **************************************************************************************************
584 198 : SUBROUTINE rt_init_complex_quantities(qs_env, imag_p, imag_ks, imag_h)
585 : TYPE(qs_environment_type), POINTER :: qs_env
586 : LOGICAL, INTENT(in) :: imag_p, imag_ks, imag_h
587 :
588 : TYPE(dft_control_type), POINTER :: dft_control
589 : TYPE(qs_ks_env_type), POINTER :: ks_env
590 : TYPE(qs_rho_type), POINTER :: rho
591 : TYPE(rt_prop_type), POINTER :: rtp
592 :
593 198 : NULLIFY (ks_env, rho, dft_control)
594 :
595 : CALL get_qs_env(qs_env, &
596 : dft_control=dft_control, &
597 : ks_env=ks_env, &
598 : rho=rho, &
599 198 : rtp=rtp)
600 :
601 : ! rho
602 198 : CALL qs_rho_set(rho, complex_rho_ao=imag_p)
603 198 : IF (imag_p) CALL allocate_rho_ao_imag_from_real(rho, qs_env)
604 :
605 : ! ks
606 198 : CALL set_ks_env(ks_env, complex_ks=imag_ks)
607 198 : IF (imag_ks) THEN
608 40 : CALL qs_ks_allocate_basics(qs_env, is_complex=imag_ks)
609 40 : IF (.NOT. dft_control%rtp_control%fixed_ions) &
610 22 : CALL rtp_create_SinvH_imag(rtp, dft_control%nspins)
611 : END IF
612 :
613 : ! h
614 198 : IF (imag_h) CALL qs_matrix_h_allocate_imag_from_real(qs_env)
615 :
616 198 : END SUBROUTINE rt_init_complex_quantities
617 :
618 : ! **************************************************************************************************
619 : !> \brief Allocates and fills the local moment matrices (only available for linear scaling)
620 : !> \param rtp Real time propagtion properties - local moment matrices are stored there
621 : !> \param qs_env QS environment necessary for moment matrix calculation
622 : ! **************************************************************************************************
623 18 : SUBROUTINE rt_init_local_moments(rtp, qs_env)
624 : TYPE(rt_prop_type), POINTER :: rtp
625 : TYPE(qs_environment_type), POINTER :: qs_env
626 :
627 : INTEGER :: k, nspin, output_unit
628 : REAL(kind=dp), DIMENSION(3) :: reference_point
629 : TYPE(cp_logger_type), POINTER :: logger
630 18 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_old
631 : TYPE(dft_control_type), POINTER :: dft_control
632 : TYPE(rtp_control_type), POINTER :: rtc
633 : TYPE(section_vals_type), POINTER :: input, moments_section
634 :
635 36 : logger => cp_get_default_logger()
636 18 : output_unit = cp_logger_get_default_io_unit(logger)
637 :
638 18 : CALL get_qs_env(qs_env, dft_control=dft_control, matrix_s=matrix_s, input=input)
639 18 : rtc => dft_control%rtp_control
640 : moments_section => section_vals_get_subs_vals(input, &
641 18 : "DFT%REAL_TIME_PROPAGATION%PRINT%MOMENTS")
642 :
643 : ! Construct the local moments matrix - copy from matrix_s structure
644 : ! NOTE : construction where blocks are allocated by neighbour lists does not seem to work,
645 : ! so doing a copy instead of:
646 : ! CALL dbcsr_create(rtp%local_moments(k)%matrix, template=matrix_s(1)%matrix, &
647 : ! name="Local moment")
648 : ! CALL cp_dbcsr_alloc_block_from_nbl(rtp%local_moments(k)%matrix, sab_all)
649 18 : NULLIFY (rtp%local_moments)
650 72 : ALLOCATE (rtp%local_moments(3))
651 72 : DO k = 1, 3
652 54 : NULLIFY (rtp%local_moments(k)%matrix)
653 54 : ALLOCATE (rtp%local_moments(k)%matrix)
654 54 : CALL dbcsr_create(rtp%local_moments(k)%matrix, template=matrix_s(1)%matrix, name="Local moment")
655 54 : CALL dbcsr_copy(rtp%local_moments(k)%matrix, matrix_s(1)%matrix)
656 72 : CALL dbcsr_set(rtp%local_moments(k)%matrix, 0.0_dp)
657 : END DO
658 : ! Workspace allocation
659 18 : NULLIFY (rtp%local_moments_work)
660 18 : ALLOCATE (rtp%local_moments_work)
661 18 : CALL dbcsr_create(rtp%local_moments_work, template=rtp%local_moments(1)%matrix, name="tmp")
662 18 : CALL dbcsr_copy(rtp%local_moments_work, rtp%local_moments(1)%matrix)
663 :
664 : CALL get_reference_point(rpoint=reference_point, qs_env=qs_env, &
665 18 : reference=rtc%moment_trace_ref_type, ref_point=rtc%moment_trace_user_ref_point)
666 :
667 18 : CALL build_local_moment_matrix(qs_env, rtp%local_moments, 1, reference_point)
668 :
669 : ! Allocate the moments trace and output start moments
670 18 : CALL get_rtp(rtp, rho_old=rho_old)
671 18 : nspin = SIZE(rho_old)/2
672 576 : ALLOCATE (rtp%moments(SIZE(rho_old)/2, 3, rtp%nsteps + 1), source=CMPLX(0.0, 0.0, kind=dp))
673 18 : NULLIFY (rtp%times)
674 54 : ALLOCATE (rtp%times(rtp%nsteps + 1))
675 18 : NULLIFY (rtp%fields)
676 270 : ALLOCATE (rtp%fields(3, rtp%nsteps + 1), source=CMPLX(0.0, 0.0, kind=dp))
677 :
678 18 : END SUBROUTINE rt_init_local_moments
679 :
680 : ! **************************************************************************************************
681 : !> \brief Allocates and fills the local moment matrices (only available for linear scaling)
682 : !> \param qs_env QS environment necessary for moment matrix calculation
683 : ! **************************************************************************************************
684 18 : SUBROUTINE final_ft_output(qs_env)
685 : TYPE(qs_environment_type), POINTER :: qs_env
686 :
687 : INTEGER :: k, unit_nr
688 : TYPE(cell_type), POINTER :: cell
689 : TYPE(cp_logger_type), POINTER :: logger
690 : TYPE(dft_control_type), POINTER :: dft_control
691 : TYPE(rt_prop_type), POINTER :: rtp
692 : TYPE(section_vals_type), POINTER :: input, rtp_section
693 :
694 18 : CALL get_qs_env(qs_env, cell=cell, rtp=rtp, input=input, dft_control=dft_control)
695 18 : rtp_section => section_vals_get_subs_vals(input, "DFT%REAL_TIME_PROPAGATION")
696 18 : logger => cp_get_default_logger()
697 18 : unit_nr = cp_logger_get_default_io_unit(logger)
698 : CALL print_ft(rtp_section, rtp%moments, rtp%times, rtp%fields, dft_control%rtp_control, &
699 18 : info_opt=unit_nr, cell=cell)
700 : ! Deallocating the local moments matrices and array
701 72 : DO k = 1, 3
702 54 : CALL dbcsr_release(rtp%local_moments(k)%matrix)
703 72 : DEALLOCATE (rtp%local_moments(k)%matrix)
704 : END DO
705 18 : DEALLOCATE (rtp%local_moments)
706 18 : CALL dbcsr_release(rtp%local_moments_work)
707 18 : DEALLOCATE (rtp%local_moments_work)
708 18 : DEALLOCATE (rtp%moments)
709 18 : DEALLOCATE (rtp%times)
710 18 : DEALLOCATE (rtp%fields)
711 18 : END SUBROUTINE final_ft_output
712 :
713 : END MODULE rt_propagation
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