Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : MODULE qs_tddfpt2_methods
9 : USE admm_methods, ONLY: admm_fit_mo_coeffs
10 : USE admm_types, ONLY: admm_type,&
11 : get_admm_env
12 : USE atomic_kind_types, ONLY: atomic_kind_type
13 : USE bibliography, ONLY: Grimme2013,&
14 : Grimme2016,&
15 : Iannuzzi2005,&
16 : cite_reference
17 : USE cell_types, ONLY: cell_type
18 : USE cp_blacs_env, ONLY: cp_blacs_env_type
19 : USE cp_control_types, ONLY: dft_control_type,&
20 : tddfpt2_control_type
21 : USE cp_dbcsr_api, ONLY: dbcsr_p_type
22 : USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
23 : USE cp_fm_pool_types, ONLY: fm_pool_create_fm
24 : USE cp_fm_struct, ONLY: cp_fm_struct_type
25 : USE cp_fm_types, ONLY: cp_fm_create,&
26 : cp_fm_get_info,&
27 : cp_fm_release,&
28 : cp_fm_to_fm,&
29 : cp_fm_type
30 : USE cp_log_handling, ONLY: cp_get_default_logger,&
31 : cp_logger_get_default_io_unit,&
32 : cp_logger_type
33 : USE cp_output_handling, ONLY: cp_add_iter_level,&
34 : cp_iterate,&
35 : cp_print_key_finished_output,&
36 : cp_print_key_unit_nr,&
37 : cp_rm_iter_level
38 : USE exstates_types, ONLY: excited_energy_type
39 : USE header, ONLY: tddfpt_header,&
40 : tddfpt_soc_header
41 : USE hfx_admm_utils, ONLY: aux_admm_init
42 : USE hfx_types, ONLY: compare_hfx_sections,&
43 : hfx_create
44 : USE input_constants, ONLY: &
45 : do_admm_aux_exch_func_none, do_admm_basis_projection, do_admm_exch_scaling_none, &
46 : do_admm_purify_none, do_potential_truncated, tddfpt_dipole_velocity, tddfpt_kernel_full, &
47 : tddfpt_kernel_none, tddfpt_kernel_stda
48 : USE input_section_types, ONLY: section_vals_get,&
49 : section_vals_get_subs_vals,&
50 : section_vals_type,&
51 : section_vals_val_get,&
52 : section_vals_val_set
53 : USE kinds, ONLY: dp
54 : USE lri_environment_methods, ONLY: lri_print_stat
55 : USE lri_environment_types, ONLY: lri_density_release,&
56 : lri_env_release
57 : USE machine, ONLY: m_flush
58 : USE message_passing, ONLY: mp_para_env_type
59 : USE min_basis_set, ONLY: create_minbas_set
60 : USE particle_types, ONLY: particle_type
61 : USE physcon, ONLY: evolt
62 : USE qs_environment_types, ONLY: get_qs_env,&
63 : qs_environment_type
64 : USE qs_kernel_methods, ONLY: create_fxc_kernel,&
65 : create_kernel_env
66 : USE qs_kernel_types, ONLY: full_kernel_env_type,&
67 : kernel_env_type,&
68 : release_kernel_env
69 : USE qs_kind_types, ONLY: qs_kind_type
70 : USE qs_mo_types, ONLY: mo_set_type
71 : USE qs_scf_methods, ONLY: eigensolver
72 : USE qs_scf_types, ONLY: qs_scf_env_type
73 : USE qs_tddfpt2_assign, ONLY: assign_state
74 : USE qs_tddfpt2_densities, ONLY: tddfpt_construct_aux_fit_density,&
75 : tddfpt_construct_ground_state_orb_density
76 : USE qs_tddfpt2_eigensolver, ONLY: tddfpt_davidson_solver,&
77 : tddfpt_orthogonalize_psi1_psi0,&
78 : tddfpt_orthonormalize_psi1_psi1
79 : USE qs_tddfpt2_forces, ONLY: tddfpt_forces_main
80 : USE qs_tddfpt2_fprint, ONLY: tddfpt_print_forces
81 : USE qs_tddfpt2_lri_utils, ONLY: tddfpt2_lri_init
82 : USE qs_tddfpt2_properties, ONLY: tddfpt_dipole_operator,&
83 : tddfpt_print_excitation_analysis,&
84 : tddfpt_print_nto_analysis,&
85 : tddfpt_print_summary
86 : USE qs_tddfpt2_restart, ONLY: tddfpt_read_restart,&
87 : tddfpt_write_newtonx_output,&
88 : tddfpt_write_restart
89 : USE qs_tddfpt2_soc, ONLY: tddfpt_soc
90 : USE qs_tddfpt2_stda_types, ONLY: allocate_stda_env,&
91 : deallocate_stda_env,&
92 : stda_env_type,&
93 : stda_init_param
94 : USE qs_tddfpt2_stda_utils, ONLY: get_lowdin_mo_coefficients,&
95 : stda_init_matrices
96 : USE qs_tddfpt2_subgroups, ONLY: tddfpt_sub_env_init,&
97 : tddfpt_sub_env_release,&
98 : tddfpt_subgroup_env_type
99 : USE qs_tddfpt2_types, ONLY: hfxsr_create_work_matrices,&
100 : stda_create_work_matrices,&
101 : tddfpt_create_work_matrices,&
102 : tddfpt_ground_state_mos,&
103 : tddfpt_release_work_matrices,&
104 : tddfpt_work_matrices
105 : USE qs_tddfpt2_utils, ONLY: tddfpt_guess_vectors,&
106 : tddfpt_init_mos,&
107 : tddfpt_oecorr,&
108 : tddfpt_release_ground_state_mos
109 : USE string_utilities, ONLY: integer_to_string
110 : USE xc_write_output, ONLY: xc_write
111 : #include "./base/base_uses.f90"
112 :
113 : IMPLICIT NONE
114 :
115 : PRIVATE
116 :
117 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_methods'
118 :
119 : LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .FALSE.
120 : ! number of first derivative components (3: d/dx, d/dy, d/dz)
121 : INTEGER, PARAMETER, PRIVATE :: nderivs = 3
122 : INTEGER, PARAMETER, PRIVATE :: maxspins = 2
123 :
124 : PUBLIC :: tddfpt, tddfpt_energies, tddfpt_input
125 :
126 : ! **************************************************************************************************
127 :
128 : CONTAINS
129 :
130 : ! **************************************************************************************************
131 : !> \brief Perform TDDFPT calculation.
132 : !> \param qs_env Quickstep environment
133 : !> \param calc_forces ...
134 : !> \par History
135 : !> * 05.2016 created [Sergey Chulkov]
136 : !> * 06.2016 refactored to be used with Davidson eigensolver [Sergey Chulkov]
137 : !> * 03.2017 cleaned and refactored [Sergey Chulkov]
138 : !> \note Based on the subroutines tddfpt_env_init(), and tddfpt_env_deallocate().
139 : ! **************************************************************************************************
140 1054 : SUBROUTINE tddfpt(qs_env, calc_forces)
141 : TYPE(qs_environment_type), POINTER :: qs_env
142 : LOGICAL, INTENT(IN) :: calc_forces
143 :
144 : CHARACTER(LEN=*), PARAMETER :: routineN = 'tddfpt'
145 :
146 : INTEGER :: handle, ispin, istate, log_unit, mult, &
147 : my_state, nao, nocc, nspins, &
148 : nstate_max, nstates, nvirt, old_state
149 : INTEGER, DIMENSION(maxspins) :: nactive
150 : LOGICAL :: do_admm, do_exck, do_hfx, do_hfxlr, &
151 : do_hfxsr, do_soc, lmult_tmp, &
152 : state_change
153 : REAL(kind=dp) :: gsmin, gsval, xsval
154 1054 : REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals, ostrength
155 1054 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
156 : TYPE(cell_type), POINTER :: cell
157 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
158 : TYPE(cp_fm_struct_type), POINTER :: matrix_struct
159 1054 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: my_mos
160 1054 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: dipole_op_mos_occ, evects, S_evects
161 : TYPE(cp_logger_type), POINTER :: logger
162 1054 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_ks_oep, matrix_s, &
163 1054 : matrix_s_aux_fit, &
164 1054 : matrix_s_aux_fit_vs_orb
165 : TYPE(dft_control_type), POINTER :: dft_control
166 : TYPE(excited_energy_type), POINTER :: ex_env
167 : TYPE(full_kernel_env_type), TARGET :: full_kernel_env, kernel_env_admm_aux
168 : TYPE(kernel_env_type) :: kernel_env
169 1054 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_aux_fit
170 : TYPE(mp_para_env_type), POINTER :: para_env
171 1054 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
172 1054 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
173 : TYPE(qs_scf_env_type), POINTER :: scf_env
174 : TYPE(section_vals_type), POINTER :: hfxsr_section, kernel_section, &
175 : lri_section, soc_section, &
176 : tddfpt_print_section, tddfpt_section, &
177 : xc_section
178 : TYPE(stda_env_type), TARGET :: stda_kernel
179 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
180 : TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
181 1054 : POINTER :: gs_mos
182 1054 : TYPE(tddfpt_subgroup_env_type) :: sub_env
183 1054 : TYPE(tddfpt_work_matrices) :: work_matrices
184 :
185 1054 : CALL timeset(routineN, handle)
186 :
187 1054 : NULLIFY (logger)
188 1054 : logger => cp_get_default_logger()
189 :
190 : ! input section print/xc
191 1054 : NULLIFY (tddfpt_section)
192 1054 : tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
193 :
194 : CALL tddfpt_input(qs_env, do_hfx, do_admm, do_exck, &
195 : do_hfxsr, do_hfxlr, xc_section, tddfpt_print_section, &
196 1054 : lri_section, hfxsr_section)
197 :
198 : log_unit = cp_print_key_unit_nr(logger, tddfpt_print_section, "PROGRAM_BANNER", &
199 1054 : extension=".tddfptLog")
200 :
201 : CALL get_qs_env(qs_env, &
202 : blacs_env=blacs_env, &
203 : cell=cell, &
204 : dft_control=dft_control, &
205 : matrix_ks=matrix_ks, &
206 : matrix_s=matrix_s, &
207 : mos=mos, &
208 1054 : scf_env=scf_env)
209 1054 : tddfpt_control => dft_control%tddfpt2_control
210 1054 : tddfpt_control%do_hfx = do_hfx
211 1054 : tddfpt_control%do_admm = do_admm
212 1054 : tddfpt_control%do_hfxsr = do_hfxsr
213 1054 : tddfpt_control%hfxsr_primbas = 0
214 1054 : tddfpt_control%hfxsr_re_int = .TRUE.
215 1054 : tddfpt_control%do_hfxlr = do_hfxlr
216 1054 : tddfpt_control%do_exck = do_exck
217 1054 : IF (tddfpt_control%do_hfxlr) THEN
218 6 : kernel_section => section_vals_get_subs_vals(tddfpt_section, "XC%HFX_KERNEL%HFXLR")
219 6 : CALL section_vals_val_get(kernel_section, "RCUT", r_val=tddfpt_control%hfxlr_rcut)
220 6 : CALL section_vals_val_get(kernel_section, "SCALE", r_val=tddfpt_control%hfxlr_scale)
221 : END IF
222 :
223 1054 : soc_section => section_vals_get_subs_vals(tddfpt_section, "SOC")
224 1054 : CALL section_vals_get(soc_section, explicit=do_soc)
225 :
226 1054 : IF (do_soc) THEN
227 : ! start with multiplicity that is not specified in input
228 : ! so that excited-state gradient is for multiplicity given in input
229 8 : lmult_tmp = tddfpt_control%rks_triplets
230 8 : tddfpt_control%rks_triplets = .NOT. (tddfpt_control%rks_triplets)
231 : END IF
232 :
233 1054 : CALL cite_reference(Iannuzzi2005)
234 1054 : IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
235 402 : CALL cite_reference(Grimme2013)
236 402 : CALL cite_reference(Grimme2016)
237 : END IF
238 :
239 1054 : CALL tddfpt_header(log_unit)
240 1054 : CALL kernel_info(log_unit, dft_control, tddfpt_control, xc_section)
241 : ! obtain occupied and virtual (unoccupied) ground-state Kohn-Sham orbitals
242 1054 : NULLIFY (gs_mos)
243 :
244 1054 : CALL tddfpt_init_mos(qs_env, gs_mos, log_unit)
245 :
246 : ! obtain corrected KS-matrix
247 1054 : CALL tddfpt_oecorr(qs_env, gs_mos, matrix_ks_oep)
248 :
249 1054 : IF ((tddfpt_control%do_lrigpw) .AND. &
250 : (tddfpt_control%kernel /= tddfpt_kernel_full)) THEN
251 0 : CALL cp_abort(__LOCATION__, "LRI only implemented for full kernel")
252 : END IF
253 :
254 1054 : IF (ASSOCIATED(matrix_ks_oep)) matrix_ks => matrix_ks_oep
255 :
256 : ! components of the dipole operator
257 : CALL tddfpt_dipole_operator(dipole_op_mos_occ, &
258 : tddfpt_control, &
259 : gs_mos, &
260 1054 : qs_env)
261 :
262 1054 : nspins = SIZE(gs_mos)
263 : ! multiplicity of molecular system
264 1054 : IF (nspins > 1) THEN
265 124 : mult = ABS(SIZE(gs_mos(1)%evals_occ) - SIZE(gs_mos(2)%evals_occ)) + 1
266 124 : IF (mult > 2) &
267 0 : CALL cp_warn(__LOCATION__, "There is a convergence issue for multiplicity >= 3")
268 : ELSE
269 930 : IF (tddfpt_control%rks_triplets) THEN
270 174 : mult = 3
271 : ELSE
272 756 : mult = 1
273 : END IF
274 : END IF
275 :
276 : ! split mpi communicator
277 4340 : ALLOCATE (my_mos(nspins))
278 2232 : DO ispin = 1, nspins
279 2232 : my_mos(ispin) = gs_mos(ispin)%mos_occ
280 : END DO
281 : CALL tddfpt_sub_env_init(sub_env, qs_env, mos_occ=my_mos(:), &
282 1054 : kernel=tddfpt_control%kernel)
283 1054 : DEALLOCATE (my_mos)
284 :
285 1054 : IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
286 : ! create environment for Full Kernel
287 558 : IF (dft_control%qs_control%xtb) THEN
288 0 : CPABORT("TDDFPT: xTB only works with sTDA Kernel")
289 : END IF
290 :
291 558 : IF (tddfpt_control%do_hfxsr) THEN
292 4 : kernel_section => section_vals_get_subs_vals(tddfpt_section, "XC%HFX_KERNEL")
293 : CALL section_vals_val_get(kernel_section, "HFXSR_PRIMBAS", &
294 4 : i_val=tddfpt_control%hfxsr_primbas)
295 : ! basis set
296 : CALL create_minbas_set(qs_env, log_unit, basis_type="TDA_HFX", &
297 4 : primitive=tddfpt_control%hfxsr_primbas)
298 : ! admm control
299 20 : ALLOCATE (full_kernel_env%admm_control)
300 4 : full_kernel_env%admm_control%purification_method = do_admm_purify_none
301 : full_kernel_env%admm_control%method = do_admm_basis_projection
302 : full_kernel_env%admm_control%scaling_model = do_admm_exch_scaling_none
303 4 : full_kernel_env%admm_control%aux_exch_func = do_admm_aux_exch_func_none
304 : ! hfx section
305 4 : full_kernel_env%hfxsr_section => hfxsr_section
306 : !
307 : CALL aux_admm_init(qs_env, mos, full_kernel_env%admm_env, &
308 4 : full_kernel_env%admm_control, "TDA_HFX")
309 : CALL get_admm_env(full_kernel_env%admm_env, mos_aux_fit=mos_aux_fit, &
310 : matrix_s_aux_fit=matrix_s_aux_fit, &
311 4 : matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb)
312 : CALL admm_fit_mo_coeffs(full_kernel_env%admm_env, matrix_s_aux_fit, &
313 4 : matrix_s_aux_fit_vs_orb, mos, mos_aux_fit, .TRUE.)
314 : ! x_data
315 : CALL get_qs_env(qs_env, cell=cell, atomic_kind_set=atomic_kind_set, &
316 : qs_kind_set=qs_kind_set, particle_set=particle_set, &
317 4 : para_env=para_env)
318 : CALL hfx_create(full_kernel_env%x_data, para_env, hfxsr_section, atomic_kind_set, &
319 4 : qs_kind_set, particle_set, dft_control, cell, orb_basis="TDA_HFX")
320 : END IF
321 :
322 : ! allocate pools and work matrices
323 558 : nstates = tddfpt_control%nstates
324 : !! Too many states can lead to Problems
325 : !! You should be warned if there are more states
326 : !! then occ-virt Combinations!!
327 558 : CALL cp_fm_get_info(gs_mos(1)%mos_occ, ncol_global=nocc)
328 558 : CALL cp_fm_get_info(gs_mos(1)%mos_virt, ncol_global=nvirt)
329 558 : nstate_max = nocc*nvirt
330 558 : IF (nstates > nstate_max) THEN
331 0 : CPWARN("NUMBER OF EXCITED STATES COULD LEAD TO PROBLEMS!")
332 0 : CPWARN("Experimental: CHANGED NSTATES TO ITS MAXIMUM VALUE!")
333 0 : nstates = nstate_max
334 0 : tddfpt_control%nstates = nstate_max
335 : END IF
336 : CALL tddfpt_create_work_matrices(work_matrices, gs_mos, nstates, do_hfx, do_admm, &
337 558 : do_hfxlr, do_exck, qs_env, sub_env)
338 :
339 : ! create full_kernel and admm_kernel within tddfpt_energies
340 558 : kernel_env%full_kernel => full_kernel_env
341 558 : kernel_env%admm_kernel => kernel_env_admm_aux
342 558 : NULLIFY (kernel_env%stda_kernel)
343 558 : IF (do_hfxsr) THEN
344 : ! work matrices for SR HFX
345 4 : CALL hfxsr_create_work_matrices(work_matrices, qs_env, full_kernel_env%admm_env)
346 : END IF
347 558 : IF (do_hfxlr) THEN
348 : ! calculate S_half and Lowdin MO coefficients
349 6 : CALL get_lowdin_mo_coefficients(qs_env, sub_env, work_matrices)
350 : END IF
351 496 : ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
352 : ! setup for kernel_stda outside tddfpt_energies
353 402 : nactive = 0
354 402 : CALL cp_fm_get_info(gs_mos(1)%mos_occ, nrow_global=nao)
355 836 : DO ispin = 1, SIZE(gs_mos)
356 : CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, &
357 836 : ncol_global=nactive(ispin))
358 : END DO
359 402 : CALL allocate_stda_env(qs_env, stda_kernel, nao, nactive)
360 : ! sTDA parameters
361 402 : CALL stda_init_param(qs_env, stda_kernel, tddfpt_control%stda_control)
362 : ! allocate pools and work matrices
363 402 : nstates = tddfpt_control%nstates
364 : CALL stda_create_work_matrices(work_matrices, gs_mos, nstates, &
365 402 : qs_env, sub_env)
366 : !
367 : CALL stda_init_matrices(qs_env, stda_kernel, sub_env, &
368 402 : work_matrices, tddfpt_control)
369 : !
370 402 : kernel_env%stda_kernel => stda_kernel
371 402 : NULLIFY (kernel_env%full_kernel)
372 402 : NULLIFY (kernel_env%admm_kernel)
373 94 : ELSE IF (tddfpt_control%kernel == tddfpt_kernel_none) THEN
374 : ! allocate pools and work matrices
375 94 : nstates = tddfpt_control%nstates
376 : CALL stda_create_work_matrices(work_matrices, gs_mos, nstates, &
377 94 : qs_env, sub_env)
378 94 : NULLIFY (kernel_env%full_kernel)
379 94 : NULLIFY (kernel_env%admm_kernel)
380 94 : NULLIFY (kernel_env%stda_kernel)
381 : END IF
382 :
383 10298 : ALLOCATE (evects(nspins, nstates))
384 3162 : ALLOCATE (evals(nstates))
385 :
386 10298 : ALLOCATE (S_evects(nspins, nstates))
387 3906 : DO istate = 1, nstates
388 7136 : DO ispin = 1, nspins
389 : CALL fm_pool_create_fm( &
390 : work_matrices%fm_pool_ao_mo_occ(ispin)%pool, &
391 6082 : S_evects(ispin, istate))
392 : END DO
393 : END DO
394 :
395 1054 : IF (.NOT. do_soc) THEN
396 : ! compute tddfpt excitation energies of multiplicity mult
397 : CALL tddfpt_energies(qs_env, nstates, work_matrices, &
398 : tddfpt_control, logger, tddfpt_print_section, evects, evals, &
399 : gs_mos, tddfpt_section, S_evects, matrix_s, kernel_env, matrix_ks, &
400 : sub_env, ostrength, dipole_op_mos_occ, mult, xc_section, full_kernel_env, &
401 1046 : kernel_env_admm_aux)
402 : ELSE
403 : CALL tddfpt_soc_energies(qs_env, nstates, work_matrices, &
404 : tddfpt_control, logger, tddfpt_print_section, &
405 : evects, evals, ostrength, &
406 : gs_mos, tddfpt_section, S_evects, matrix_s, kernel_env, matrix_ks, &
407 : sub_env, dipole_op_mos_occ, lmult_tmp, xc_section, full_kernel_env, &
408 8 : kernel_env_admm_aux)
409 : END IF
410 :
411 : !print forces for selected states
412 1054 : IF (calc_forces) THEN
413 : CALL tddfpt_print_forces(qs_env, evects, evals, ostrength, &
414 : tddfpt_print_section, gs_mos, &
415 552 : kernel_env, sub_env, work_matrices)
416 : END IF
417 :
418 : ! excited state potential energy surface
419 1054 : IF (qs_env%excited_state) THEN
420 916 : IF (sub_env%is_split) THEN
421 : CALL cp_abort(__LOCATION__, &
422 : "Excited state forces not possible when states"// &
423 0 : " are distributed to different CPU pools.")
424 : END IF
425 : ! for gradients unshifted KS matrix
426 916 : IF (ASSOCIATED(matrix_ks_oep)) CALL get_qs_env(qs_env, matrix_ks=matrix_ks)
427 916 : CALL get_qs_env(qs_env, exstate_env=ex_env)
428 916 : state_change = .FALSE.
429 916 : IF (ex_env%state > 0) THEN
430 908 : my_state = ex_env%state
431 8 : ELSEIF (ex_env%state < 0) THEN
432 : ! state following
433 32 : ALLOCATE (my_mos(nspins))
434 16 : DO ispin = 1, nspins
435 16 : my_mos(ispin) = gs_mos(ispin)%mos_occ
436 : END DO
437 8 : my_state = ABS(ex_env%state)
438 8 : CALL assign_state(qs_env, matrix_s, evects, my_mos, ex_env%wfn_history, my_state)
439 8 : DEALLOCATE (my_mos)
440 8 : IF (my_state /= ABS(ex_env%state)) THEN
441 0 : state_change = .TRUE.
442 0 : old_state = ABS(ex_env%state)
443 : END IF
444 8 : ex_env%state = -my_state
445 : ELSE
446 : CALL cp_warn(__LOCATION__, &
447 0 : "Active excited state not assigned. Use the first state.")
448 0 : my_state = 1
449 : END IF
450 916 : CPASSERT(my_state > 0)
451 916 : IF (my_state > nstates) THEN
452 : CALL cp_warn(__LOCATION__, &
453 0 : "There were not enough excited states calculated.")
454 0 : CPABORT("excited state potential energy surface")
455 : END IF
456 : !
457 : ! energy
458 916 : ex_env%evalue = evals(my_state)
459 : ! excitation vector
460 916 : CALL cp_fm_release(ex_env%evect)
461 3760 : ALLOCATE (ex_env%evect(nspins))
462 1928 : DO ispin = 1, nspins
463 : CALL cp_fm_get_info(matrix=evects(ispin, 1), &
464 1012 : matrix_struct=matrix_struct)
465 1012 : CALL cp_fm_create(ex_env%evect(ispin), matrix_struct)
466 1928 : CALL cp_fm_to_fm(evects(ispin, my_state), ex_env%evect(ispin))
467 : END DO
468 :
469 916 : IF (log_unit > 0) THEN
470 458 : gsval = ex_env%wfn_history%gsval
471 458 : gsmin = ex_env%wfn_history%gsmin
472 458 : xsval = ex_env%wfn_history%xsval
473 458 : WRITE (log_unit, "(1X,A,T40,F10.6,A,T62,F10.6,A)") "Ground state orbital alignment:", &
474 916 : gsmin, "[MinVal]", gsval, "[Average]"
475 458 : WRITE (log_unit, "(1X,A,T71,F10.6)") "Excitation vector alignment:", xsval
476 458 : IF (state_change) THEN
477 : WRITE (log_unit, "(1X,A,I5,T60,A14,T76,I5)") &
478 0 : "Target state has been changed from state ", &
479 0 : old_state, " to new state ", my_state
480 : END IF
481 458 : WRITE (log_unit, "(1X,A,I4,A,F12.5,A)") "Calculate properties for state:", &
482 916 : my_state, " with excitation energy ", ex_env%evalue*evolt, " eV"
483 : END IF
484 :
485 916 : IF (calc_forces) THEN
486 : CALL tddfpt_forces_main(qs_env, gs_mos, ex_env, kernel_env, &
487 550 : sub_env, work_matrices)
488 : END IF
489 : END IF
490 :
491 : ! clean up
492 1054 : CALL cp_fm_release(evects)
493 1054 : CALL cp_fm_release(S_evects)
494 :
495 : CALL cp_print_key_finished_output(log_unit, &
496 : logger, &
497 : tddfpt_print_section, &
498 1054 : "PROGRAM_BANNER")
499 :
500 1054 : DEALLOCATE (evals, ostrength)
501 :
502 1054 : IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
503 558 : IF (do_admm) CALL release_kernel_env(kernel_env%admm_kernel)
504 558 : IF (tddfpt_control%do_lrigpw) THEN
505 10 : CALL lri_env_release(kernel_env%full_kernel%lri_env)
506 10 : DEALLOCATE (kernel_env%full_kernel%lri_env)
507 10 : CALL lri_density_release(kernel_env%full_kernel%lri_density)
508 10 : DEALLOCATE (kernel_env%full_kernel%lri_density)
509 : END IF
510 558 : CALL release_kernel_env(kernel_env%full_kernel)
511 496 : ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
512 402 : CALL deallocate_stda_env(stda_kernel)
513 94 : ELSE IF (tddfpt_control%kernel == tddfpt_kernel_none) THEN
514 : !
515 : ELSE
516 0 : CPABORT('Unknown kernel type')
517 : END IF
518 1054 : CALL tddfpt_release_work_matrices(work_matrices, sub_env)
519 1054 : CALL tddfpt_sub_env_release(sub_env)
520 :
521 1054 : CALL cp_fm_release(dipole_op_mos_occ)
522 :
523 2232 : DO ispin = nspins, 1, -1
524 2232 : CALL tddfpt_release_ground_state_mos(gs_mos(ispin))
525 : END DO
526 1054 : DEALLOCATE (gs_mos)
527 :
528 1054 : IF (ASSOCIATED(matrix_ks_oep)) &
529 30 : CALL dbcsr_deallocate_matrix_set(matrix_ks_oep)
530 :
531 1054 : CALL timestop(handle)
532 :
533 8432 : END SUBROUTINE tddfpt
534 :
535 : ! **************************************************************************************************
536 : !> \brief TDDFPT input
537 : !> \param qs_env Quickstep environment
538 : !> \param do_hfx ...
539 : !> \param do_admm ...
540 : !> \param do_exck ...
541 : !> \param do_hfxsr ...
542 : !> \param do_hfxlr ...
543 : !> \param xc_section ...
544 : !> \param tddfpt_print_section ...
545 : !> \param lri_section ...
546 : !> \param hfxsr_section ...
547 : ! **************************************************************************************************
548 1054 : SUBROUTINE tddfpt_input(qs_env, do_hfx, do_admm, do_exck, do_hfxsr, do_hfxlr, &
549 : xc_section, tddfpt_print_section, lri_section, hfxsr_section)
550 : TYPE(qs_environment_type), POINTER :: qs_env
551 : LOGICAL, INTENT(INOUT) :: do_hfx, do_admm, do_exck, do_hfxsr, &
552 : do_hfxlr
553 : TYPE(section_vals_type), POINTER :: xc_section, tddfpt_print_section, &
554 : lri_section, hfxsr_section
555 :
556 : CHARACTER(len=20) :: nstates_str
557 : LOGICAL :: exar, exf, exgcp, exhf, exhfxk, exk, &
558 : explicit_root, expot, exvdw, exwfn, &
559 : found, same_hfx
560 : REAL(kind=dp) :: C_hf
561 : TYPE(dft_control_type), POINTER :: dft_control
562 : TYPE(section_vals_type), POINTER :: hfx_section, hfx_section_gs, input, &
563 : tddfpt_section, xc_root, xc_sub
564 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
565 :
566 1054 : NULLIFY (dft_control, input)
567 1054 : CALL get_qs_env(qs_env, dft_control=dft_control, input=input)
568 1054 : tddfpt_control => dft_control%tddfpt2_control
569 :
570 : ! no k-points
571 1054 : CPASSERT(dft_control%nimages <= 1)
572 :
573 1054 : IF (tddfpt_control%nstates <= 0) THEN
574 0 : CALL integer_to_string(tddfpt_control%nstates, nstates_str)
575 : CALL cp_warn(__LOCATION__, "TDDFPT calculation was requested for "// &
576 0 : TRIM(nstates_str)//" excited states: nothing to do.")
577 0 : RETURN
578 : END IF
579 :
580 1054 : NULLIFY (tddfpt_section, tddfpt_print_section)
581 1054 : tddfpt_section => section_vals_get_subs_vals(input, "PROPERTIES%TDDFPT")
582 1054 : tddfpt_print_section => section_vals_get_subs_vals(tddfpt_section, "PRINT")
583 :
584 1054 : IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
585 558 : NULLIFY (xc_root)
586 558 : xc_root => section_vals_get_subs_vals(tddfpt_section, "XC")
587 558 : CALL section_vals_get(xc_root, explicit=explicit_root)
588 558 : NULLIFY (xc_section)
589 558 : IF (explicit_root) THEN
590 : ! No ADIABATIC_RESCALING option possible
591 334 : NULLIFY (xc_sub)
592 334 : xc_sub => section_vals_get_subs_vals(xc_root, "ADIABATIC_RESCALING")
593 334 : CALL section_vals_get(xc_sub, explicit=exar)
594 334 : IF (exar) THEN
595 0 : CALL cp_warn(__LOCATION__, "TDDFPT Kernel with ADIABATIC_RESCALING not possible.")
596 0 : CPABORT("TDDFPT Input")
597 : END IF
598 : ! No GCP_POTENTIAL option possible
599 334 : NULLIFY (xc_sub)
600 334 : xc_sub => section_vals_get_subs_vals(xc_root, "GCP_POTENTIAL")
601 334 : CALL section_vals_get(xc_sub, explicit=exgcp)
602 334 : IF (exgcp) THEN
603 0 : CALL cp_warn(__LOCATION__, "TDDFPT Kernel with GCP_POTENTIAL not possible.")
604 0 : CPABORT("TDDFPT Input")
605 : END IF
606 : ! No VDW_POTENTIAL option possible
607 334 : NULLIFY (xc_sub)
608 334 : xc_sub => section_vals_get_subs_vals(xc_root, "VDW_POTENTIAL")
609 334 : CALL section_vals_get(xc_sub, explicit=exvdw)
610 334 : IF (exvdw) THEN
611 0 : CALL cp_warn(__LOCATION__, "TDDFPT Kernel with VDW_POTENTIAL not possible.")
612 0 : CPABORT("TDDFPT Input")
613 : END IF
614 : ! No WF_CORRELATION option possible
615 334 : NULLIFY (xc_sub)
616 334 : xc_sub => section_vals_get_subs_vals(xc_root, "WF_CORRELATION")
617 334 : CALL section_vals_get(xc_sub, explicit=exwfn)
618 334 : IF (exwfn) THEN
619 0 : CALL cp_warn(__LOCATION__, "TDDFPT Kernel with WF_CORRELATION not possible.")
620 0 : CPABORT("TDDFPT Input")
621 : END IF
622 : ! No XC_POTENTIAL option possible
623 334 : NULLIFY (xc_sub)
624 334 : xc_sub => section_vals_get_subs_vals(xc_root, "XC_POTENTIAL")
625 334 : CALL section_vals_get(xc_sub, explicit=expot)
626 334 : IF (expot) THEN
627 0 : CALL cp_warn(__LOCATION__, "TDDFPT Kernel with XC_POTENTIAL not possible.")
628 0 : CPABORT("TDDFPT Input")
629 : END IF
630 : !
631 334 : NULLIFY (xc_sub)
632 334 : xc_sub => section_vals_get_subs_vals(xc_root, "XC_FUNCTIONAL")
633 334 : CALL section_vals_get(xc_sub, explicit=exf)
634 334 : NULLIFY (xc_sub)
635 334 : xc_sub => section_vals_get_subs_vals(xc_root, "XC_KERNEL")
636 334 : CALL section_vals_get(xc_sub, explicit=exk)
637 334 : IF ((exf .AND. exk) .OR. .NOT. (exf .OR. exk)) THEN
638 0 : CALL cp_warn(__LOCATION__, "TDDFPT Kernel needs XC_FUNCTIONAL or XC_KERNEL section.")
639 0 : CPABORT("TDDFPT Input")
640 : END IF
641 334 : NULLIFY (xc_sub)
642 334 : xc_sub => section_vals_get_subs_vals(xc_root, "HF")
643 334 : CALL section_vals_get(xc_sub, explicit=exhf)
644 334 : NULLIFY (xc_sub)
645 334 : xc_sub => section_vals_get_subs_vals(xc_root, "HFX_KERNEL")
646 334 : CALL section_vals_get(xc_sub, explicit=exhfxk)
647 : !
648 334 : xc_section => xc_root
649 334 : hfx_section => section_vals_get_subs_vals(xc_section, "HF")
650 334 : CALL section_vals_get(hfx_section, explicit=do_hfx)
651 334 : IF (do_hfx) THEN
652 12 : CALL section_vals_val_get(hfx_section, "FRACTION", r_val=C_hf)
653 12 : do_hfx = (C_hf /= 0.0_dp)
654 : END IF
655 : !TDDFPT only works if the kernel has the same HF section as the DFT%XC one
656 334 : IF (do_hfx) THEN
657 12 : hfx_section_gs => section_vals_get_subs_vals(input, "DFT%XC%HF")
658 12 : CALL compare_hfx_sections(hfx_section, hfx_section_gs, same_hfx)
659 12 : IF (.NOT. same_hfx) THEN
660 0 : CPABORT("TDDFPT Kernel must use the same HF section as DFT%XC or no HF at all.")
661 : END IF
662 : END IF
663 :
664 334 : do_admm = do_hfx .AND. dft_control%do_admm
665 334 : IF (do_admm) THEN
666 : ! 'admm_env%xc_section_primary' and 'admm_env%xc_section_aux' need to be redefined
667 : CALL cp_abort(__LOCATION__, &
668 : "ADMM is not implemented for a TDDFT kernel XC-functional which is different from "// &
669 0 : "the one used for the ground-state calculation. A ground-state 'admm_env' cannot be reused.")
670 : END IF
671 : ! SET HFX_KERNEL and/or XC_KERNEL
672 334 : IF (exk) THEN
673 12 : do_exck = .TRUE.
674 : ELSE
675 322 : do_exck = .FALSE.
676 : END IF
677 334 : IF (exhfxk) THEN
678 6 : xc_sub => section_vals_get_subs_vals(xc_root, "HFX_KERNEL")
679 6 : CALL section_vals_val_get(xc_sub, "DO_HFXSR", l_val=do_hfxsr)
680 6 : xc_sub => section_vals_get_subs_vals(xc_root, "HFX_KERNEL%HFXLR")
681 6 : CALL section_vals_get(xc_sub, explicit=do_hfxlr)
682 : ELSE
683 328 : do_hfxsr = .FALSE.
684 328 : do_hfxlr = .FALSE.
685 : END IF
686 : ELSE
687 224 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
688 224 : hfx_section => section_vals_get_subs_vals(xc_section, "HF")
689 224 : CALL section_vals_get(hfx_section, explicit=do_hfx)
690 224 : IF (do_hfx) THEN
691 194 : CALL section_vals_val_get(hfx_section, "FRACTION", r_val=C_hf)
692 194 : do_hfx = (C_hf /= 0.0_dp)
693 : END IF
694 224 : do_admm = do_hfx .AND. dft_control%do_admm
695 224 : do_exck = .FALSE.
696 224 : do_hfxsr = .FALSE.
697 224 : do_hfxlr = .FALSE.
698 : END IF
699 : ELSE
700 496 : do_hfx = .FALSE.
701 496 : do_admm = .FALSE.
702 496 : do_exck = .FALSE.
703 496 : do_hfxsr = .FALSE.
704 496 : do_hfxlr = .FALSE.
705 : END IF
706 :
707 : ! reset rks_triplets if UKS is in use
708 1054 : IF (tddfpt_control%rks_triplets .AND. dft_control%nspins > 1) THEN
709 8 : tddfpt_control%rks_triplets = .FALSE.
710 8 : CALL cp_warn(__LOCATION__, "Keyword RKS_TRIPLETS has been ignored for spin-polarised calculations")
711 : END IF
712 :
713 : ! lri input
714 1054 : IF (tddfpt_control%do_lrigpw) THEN
715 10 : lri_section => section_vals_get_subs_vals(tddfpt_section, "LRIGPW")
716 : END IF
717 :
718 : ! set defaults for short range HFX
719 1054 : NULLIFY (hfxsr_section)
720 1054 : IF (do_hfxsr) THEN
721 4 : hfxsr_section => section_vals_get_subs_vals(tddfpt_section, "XC%HFX_KERNEL%HF")
722 4 : CALL section_vals_get(hfxsr_section, explicit=found)
723 4 : IF (.NOT. found) THEN
724 0 : CPABORT("HFXSR option needs &HF section defined")
725 : END IF
726 4 : CALL section_vals_val_get(hfxsr_section, "INTERACTION_POTENTIAL%POTENTIAL_TYPE", explicit=found)
727 4 : IF (.NOT. found) THEN
728 : CALL section_vals_val_set(hfxsr_section, "INTERACTION_POTENTIAL%POTENTIAL_TYPE", &
729 4 : i_val=do_potential_truncated)
730 : END IF
731 4 : CALL section_vals_val_get(hfxsr_section, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", explicit=found)
732 4 : IF (.NOT. found) THEN
733 4 : CALL section_vals_val_set(hfxsr_section, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", r_val=7.5589_dp)
734 : END IF
735 4 : CALL section_vals_val_get(hfxsr_section, "RI%_SECTION_PARAMETERS_", l_val=found)
736 4 : IF (found) THEN
737 0 : CALL cp_abort(__LOCATION__, "Short range TDA kernel with RI not possible")
738 : END IF
739 : END IF
740 :
741 : END SUBROUTINE tddfpt_input
742 :
743 : ! **************************************************************************************************
744 : !> \brief ...
745 : !> \param log_unit ...
746 : !> \param dft_control ...
747 : !> \param tddfpt_control ...
748 : !> \param xc_section ...
749 : ! **************************************************************************************************
750 1054 : SUBROUTINE kernel_info(log_unit, dft_control, tddfpt_control, xc_section)
751 : INTEGER, INTENT(IN) :: log_unit
752 : TYPE(dft_control_type), POINTER :: dft_control
753 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
754 : TYPE(section_vals_type), POINTER :: xc_section
755 :
756 : CHARACTER(LEN=4) :: ktype
757 : LOGICAL :: lsd
758 :
759 1054 : lsd = (dft_control%nspins > 1)
760 1054 : IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
761 558 : ktype = "FULL"
762 558 : IF (log_unit > 0) THEN
763 279 : WRITE (log_unit, "(T2,A,T77,A4)") "KERNEL|", TRIM(ktype)
764 279 : CALL xc_write(log_unit, xc_section, lsd)
765 279 : IF (tddfpt_control%do_hfx) THEN
766 103 : IF (tddfpt_control%do_admm) THEN
767 60 : WRITE (log_unit, "(T2,A,T62,A19)") "KERNEL|", "ADMM Exact Exchange"
768 60 : IF (tddfpt_control%admm_xc_correction) THEN
769 46 : WRITE (log_unit, "(T2,A,T60,A21)") "KERNEL|", "Apply ADMM Kernel XC Correction"
770 : END IF
771 60 : IF (tddfpt_control%admm_symm) THEN
772 60 : WRITE (log_unit, "(T2,A,T60,A21)") "KERNEL|", "Symmetric ADMM Kernel"
773 : END IF
774 : ELSE
775 43 : WRITE (log_unit, "(T2,A,T67,A14)") "KERNEL|", "Exact Exchange"
776 : END IF
777 : END IF
778 279 : IF (tddfpt_control%do_hfxsr) THEN
779 2 : WRITE (log_unit, "(T2,A,T43,A38)") "KERNEL|", "Short range HFX approximation"
780 : END IF
781 279 : IF (tddfpt_control%do_hfxlr) THEN
782 3 : WRITE (log_unit, "(T2,A,T43,A38)") "KERNEL|", "Long range HFX approximation"
783 : END IF
784 279 : IF (tddfpt_control%do_lrigpw) THEN
785 5 : WRITE (log_unit, "(T2,A,T42,A39)") "KERNEL|", "LRI approximation of transition density"
786 : END IF
787 : END IF
788 496 : ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
789 402 : ktype = "sTDA"
790 402 : IF (log_unit > 0) THEN
791 201 : WRITE (log_unit, "(T2,A,T77,A4)") "KERNEL|", TRIM(ktype)
792 201 : IF (tddfpt_control%stda_control%do_ewald) THEN
793 47 : WRITE (log_unit, "(T2,A,T78,A3)") "KERNEL| Coulomb term uses Ewald summation"
794 : ELSE
795 154 : WRITE (log_unit, "(T2,A,T78,A3)") "KERNEL| Coulomb term uses direct summation (MIC)"
796 : END IF
797 201 : IF (tddfpt_control%stda_control%do_exchange) THEN
798 185 : WRITE (log_unit, "(T2,A,T78,A3)") "KERNEL| Exact exchange term", "YES"
799 185 : WRITE (log_unit, "(T2,A,T71,F10.3)") "KERNEL| Short range HFX fraction:", &
800 370 : tddfpt_control%stda_control%hfx_fraction
801 : ELSE
802 16 : WRITE (log_unit, "(T2,A,T79,A2)") "KERNEL| Exact exchange term", "NO"
803 : END IF
804 201 : WRITE (log_unit, "(T2,A,T66,E15.3)") "KERNEL| Transition density filter", &
805 402 : tddfpt_control%stda_control%eps_td_filter
806 : END IF
807 94 : ELSE IF (tddfpt_control%kernel == tddfpt_kernel_none) THEN
808 94 : ktype = "NONE"
809 94 : IF (log_unit > 0) THEN
810 47 : WRITE (log_unit, "(T2,A,T77,A4)") "KERNEL|", TRIM(ktype)
811 : END IF
812 : ELSE
813 : !CPABORT("Unknown kernel")
814 : END IF
815 : !
816 1054 : IF (log_unit > 0) THEN
817 527 : IF (tddfpt_control%rks_triplets) THEN
818 87 : WRITE (log_unit, "(T2,A,T74,A7)") "KERNEL| Spin symmetry of excitations", "Triplet"
819 440 : ELSE IF (lsd) THEN
820 62 : WRITE (log_unit, "(T2,A,T69,A12)") "KERNEL| Spin symmetry of excitations", "Unrestricted"
821 : ELSE
822 378 : WRITE (log_unit, "(T2,A,T74,A7)") "KERNEL| Spin symmetry of excitations", "Singlet"
823 : END IF
824 527 : WRITE (log_unit, "(T2,A,T73,I8)") "TDDFPT| Number of states calculated", tddfpt_control%nstates
825 527 : WRITE (log_unit, "(T2,A,T73,I8)") "TDDFPT| Number of Davidson iterations", tddfpt_control%niters
826 527 : WRITE (log_unit, "(T2,A,T66,E15.3)") "TDDFPT| Davidson iteration convergence", tddfpt_control%conv
827 527 : WRITE (log_unit, "(T2,A,T73,I8)") "TDDFPT| Max. number of Krylov space vectors", tddfpt_control%nkvs
828 : END IF
829 :
830 1054 : END SUBROUTINE kernel_info
831 :
832 : ! **************************************************************************************************
833 : !> \brief The energy calculation has been moved to its own subroutine
834 : !> \param qs_env ...
835 : !> \param nstates ...
836 : !> \param work_matrices ...
837 : !> \param tddfpt_control ...
838 : !> \param logger ...
839 : !> \param tddfpt_print_section ...
840 : !> \param evects ...
841 : !> \param evals ...
842 : !> \param gs_mos ...
843 : !> \param tddfpt_section ...
844 : !> \param S_evects ...
845 : !> \param matrix_s ...
846 : !> \param kernel_env ...
847 : !> \param matrix_ks ...
848 : !> \param sub_env ...
849 : !> \param ostrength ...
850 : !> \param dipole_op_mos_occ ...
851 : !> \param mult ...
852 : !> \param xc_section ...
853 : !> \param full_kernel_env ...
854 : !> \param kernel_env_admm_aux ...
855 : ! **************************************************************************************************
856 1062 : SUBROUTINE tddfpt_energies(qs_env, nstates, work_matrices, &
857 : tddfpt_control, logger, tddfpt_print_section, evects, evals, &
858 : gs_mos, tddfpt_section, S_evects, matrix_s, kernel_env, matrix_ks, &
859 : sub_env, ostrength, dipole_op_mos_occ, mult, xc_section, full_kernel_env, &
860 : kernel_env_admm_aux)
861 :
862 : TYPE(qs_environment_type), POINTER :: qs_env
863 : INTEGER :: nstates
864 : TYPE(tddfpt_work_matrices) :: work_matrices
865 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
866 : TYPE(cp_logger_type), POINTER :: logger
867 : TYPE(section_vals_type), POINTER :: tddfpt_print_section
868 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: evects
869 : REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals
870 : TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
871 : POINTER :: gs_mos
872 : TYPE(section_vals_type), POINTER :: tddfpt_section
873 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: S_evects
874 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
875 : TYPE(kernel_env_type) :: kernel_env
876 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
877 : TYPE(tddfpt_subgroup_env_type) :: sub_env
878 : REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ostrength
879 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: dipole_op_mos_occ
880 : INTEGER :: mult
881 : TYPE(section_vals_type), POINTER :: xc_section
882 : TYPE(full_kernel_env_type), TARGET :: full_kernel_env, kernel_env_admm_aux
883 :
884 : CHARACTER(LEN=*), PARAMETER :: routineN = 'tddfpt_energies'
885 :
886 : CHARACTER(len=20) :: nstates_str
887 : INTEGER :: energy_unit, handle, iter, log_unit, &
888 : niters, nocc, nstate_max, &
889 : nstates_read, nvirt
890 : LOGICAL :: do_admm, do_exck, do_soc, explicit
891 : REAL(kind=dp) :: conv
892 : TYPE(admm_type), POINTER :: admm_env
893 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
894 1062 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_oep
895 : TYPE(section_vals_type), POINTER :: lri_section, namd_print_section, &
896 : soc_section
897 :
898 1062 : CALL timeset(routineN, handle)
899 :
900 1062 : NULLIFY (admm_env, matrix_ks_oep)
901 1062 : do_admm = tddfpt_control%do_admm
902 1062 : IF (do_admm) CALL get_qs_env(qs_env, admm_env=admm_env)
903 :
904 : ! setup for full_kernel and admm_kernel within tddfpt_energies due to dependence on multiplicity
905 1062 : IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
906 :
907 : CALL tddfpt_construct_ground_state_orb_density( &
908 : rho_orb_struct=work_matrices%rho_orb_struct_sub, &
909 : rho_xc_struct=work_matrices%rho_xc_struct_sub, &
910 : is_rks_triplets=tddfpt_control%rks_triplets, &
911 : qs_env=qs_env, sub_env=sub_env, &
912 566 : wfm_rho_orb=work_matrices%rho_ao_orb_fm_sub)
913 :
914 566 : IF (do_admm) THEN
915 : ! Full kernel with ADMM
916 120 : IF (tddfpt_control%admm_xc_correction) THEN
917 : CALL create_kernel_env(kernel_env=full_kernel_env, &
918 : rho_struct_sub=work_matrices%rho_orb_struct_sub, &
919 : xc_section=admm_env%xc_section_primary, &
920 : is_rks_triplets=tddfpt_control%rks_triplets, &
921 92 : sub_env=sub_env)
922 : ELSE
923 : CALL create_kernel_env(kernel_env=full_kernel_env, &
924 : rho_struct_sub=work_matrices%rho_orb_struct_sub, &
925 : xc_section=xc_section, &
926 : is_rks_triplets=tddfpt_control%rks_triplets, &
927 28 : sub_env=sub_env)
928 : END IF
929 :
930 : CALL tddfpt_construct_aux_fit_density( &
931 : rho_orb_struct=work_matrices%rho_orb_struct_sub, &
932 : rho_aux_fit_struct=work_matrices%rho_aux_fit_struct_sub, &
933 : local_rho_set=sub_env%local_rho_set_admm, &
934 : qs_env=qs_env, sub_env=sub_env, &
935 : wfm_rho_orb=work_matrices%rho_ao_orb_fm_sub, &
936 : wfm_rho_aux_fit=work_matrices%rho_ao_aux_fit_fm_sub, &
937 120 : wfm_aux_orb=work_matrices%wfm_aux_orb_sub)
938 :
939 : CALL create_kernel_env(kernel_env=kernel_env_admm_aux, &
940 : rho_struct_sub=work_matrices%rho_aux_fit_struct_sub, &
941 : xc_section=admm_env%xc_section_aux, &
942 : is_rks_triplets=tddfpt_control%rks_triplets, &
943 120 : sub_env=sub_env)
944 120 : kernel_env%full_kernel => full_kernel_env
945 120 : kernel_env%admm_kernel => kernel_env_admm_aux
946 : ELSE
947 : ! Full kernel
948 : CALL create_kernel_env(kernel_env=full_kernel_env, &
949 : rho_struct_sub=work_matrices%rho_orb_struct_sub, &
950 : xc_section=xc_section, &
951 : is_rks_triplets=tddfpt_control%rks_triplets, &
952 446 : sub_env=sub_env)
953 446 : kernel_env%full_kernel => full_kernel_env
954 446 : NULLIFY (kernel_env%admm_kernel)
955 : END IF
956 : ! Fxc from kernel definition
957 566 : do_exck = tddfpt_control%do_exck
958 566 : kernel_env%full_kernel%do_exck = do_exck
959 : ! initilize xc kernel
960 566 : IF (do_exck) THEN
961 : CALL create_fxc_kernel(work_matrices%rho_orb_struct_sub, work_matrices%fxc_rspace_sub, &
962 12 : xc_section, tddfpt_control%rks_triplets, sub_env, qs_env)
963 : END IF
964 : END IF
965 :
966 : ! lri input
967 1062 : IF (tddfpt_control%do_lrigpw) THEN
968 10 : lri_section => section_vals_get_subs_vals(tddfpt_section, "LRIGPW")
969 : CALL tddfpt2_lri_init(qs_env, kernel_env, lri_section, &
970 10 : tddfpt_print_section)
971 : END IF
972 :
973 : !! Too many states can lead to problems
974 : !! You should be warned if there are more states
975 : !! then occ-virt combinations!!
976 1062 : CALL cp_fm_get_info(gs_mos(1)%mos_occ, ncol_global=nocc)
977 1062 : CALL cp_fm_get_info(gs_mos(1)%mos_virt, ncol_global=nvirt)
978 1062 : nstate_max = nocc*nvirt
979 1062 : IF (nstates > nstate_max) THEN
980 0 : CPWARN("NUMBER OF EXCITED STATES COULD LEAD TO PROBLEMS!")
981 0 : CPWARN("Experimental: CHANGED NSTATES TO ITS MAXIMUM VALUE!")
982 0 : nstates = nstate_max
983 : END IF
984 :
985 1062 : soc_section => section_vals_get_subs_vals(tddfpt_section, "SOC")
986 1062 : CALL section_vals_get(soc_section, explicit=do_soc)
987 :
988 : ! reuse Ritz vectors from the previous calculation if available
989 1062 : IF (tddfpt_control%is_restart .AND. .NOT. do_soc) THEN
990 2 : CALL get_qs_env(qs_env, blacs_env=blacs_env)
991 :
992 : nstates_read = tddfpt_read_restart( &
993 : evects=evects, &
994 : evals=evals, &
995 : gs_mos=gs_mos, &
996 : logger=logger, &
997 : tddfpt_section=tddfpt_section, &
998 : tddfpt_print_section=tddfpt_print_section, &
999 : fm_pool_ao_mo_occ=work_matrices%fm_pool_ao_mo_occ, &
1000 2 : blacs_env_global=blacs_env)
1001 : ELSE
1002 : nstates_read = 0
1003 : END IF
1004 :
1005 : ! build the list of missed singly excited states and sort them in ascending order
1006 : ! according to their excitation energies
1007 : log_unit = cp_print_key_unit_nr(logger, tddfpt_print_section, &
1008 1062 : "GUESS_VECTORS", extension=".tddfptLog")
1009 : CALL tddfpt_guess_vectors(evects=evects, evals=evals, &
1010 1062 : gs_mos=gs_mos, log_unit=log_unit)
1011 : CALL cp_print_key_finished_output(log_unit, logger, &
1012 1062 : tddfpt_print_section, "GUESS_VECTORS")
1013 :
1014 1062 : CALL tddfpt_orthogonalize_psi1_psi0(evects, work_matrices%S_C0_C0T)
1015 : CALL tddfpt_orthonormalize_psi1_psi1(evects, &
1016 : nstates, &
1017 : S_evects, &
1018 1062 : matrix_s(1)%matrix)
1019 :
1020 1062 : niters = tddfpt_control%niters
1021 1062 : IF (niters > 0) THEN
1022 : log_unit = cp_print_key_unit_nr(logger, tddfpt_print_section, &
1023 1062 : "ITERATION_INFO", extension=".tddfptLog")
1024 : energy_unit = cp_print_key_unit_nr(logger, &
1025 : tddfpt_print_section, &
1026 : "DETAILED_ENERGY", &
1027 1062 : extension=".tddfptLog")
1028 :
1029 1062 : IF (log_unit > 0) THEN
1030 531 : WRITE (log_unit, "(1X,A)") "", &
1031 531 : "-------------------------------------------------------------------------------", &
1032 531 : "- TDDFPT WAVEFUNCTION OPTIMIZATION -", &
1033 1062 : "-------------------------------------------------------------------------------"
1034 :
1035 531 : WRITE (log_unit, '(/,T11,A,T27,A,T40,A,T62,A)') "Step", "Time", "Convergence", "Conv. states"
1036 531 : WRITE (log_unit, '(1X,79("-"))')
1037 : END IF
1038 :
1039 1062 : CALL cp_add_iter_level(logger%iter_info, "TDDFT_SCF")
1040 :
1041 : DO
1042 : ! *** perform Davidson iterations ***
1043 : conv = tddfpt_davidson_solver( &
1044 : evects=evects, &
1045 : evals=evals, &
1046 : S_evects=S_evects, &
1047 : gs_mos=gs_mos, &
1048 : tddfpt_control=tddfpt_control, &
1049 : matrix_ks=matrix_ks, &
1050 : qs_env=qs_env, &
1051 : kernel_env=kernel_env, &
1052 : sub_env=sub_env, &
1053 : logger=logger, &
1054 : iter_unit=log_unit, &
1055 : energy_unit=energy_unit, &
1056 : tddfpt_print_section=tddfpt_print_section, &
1057 1146 : work_matrices=work_matrices)
1058 :
1059 : ! at this point at least one of the following conditions are met:
1060 : ! a) convergence criteria has been achieved;
1061 : ! b) maximum number of iterations has been reached;
1062 : ! c) Davidson iterations must be restarted due to lack of Krylov vectors
1063 :
1064 1146 : CALL cp_iterate(logger%iter_info, increment=0, iter_nr_out=iter)
1065 : ! terminate the loop if either (a) or (b) is true ...
1066 1146 : IF ((conv <= tddfpt_control%conv) .OR. iter >= niters) EXIT
1067 :
1068 : ! ... otherwise restart Davidson iterations
1069 498 : evals = 0.0_dp
1070 1146 : IF (log_unit > 0) THEN
1071 42 : WRITE (log_unit, '(1X,25("-"),1X,A,1X,25("-"))') "Restart Davidson iterations"
1072 42 : CALL m_flush(log_unit)
1073 : END IF
1074 : END DO
1075 :
1076 : ! write TDDFPT restart file at the last iteration if requested to do so
1077 1062 : CALL cp_iterate(logger%iter_info, increment=0, last=.TRUE.)
1078 : CALL tddfpt_write_restart(evects=evects, &
1079 : evals=evals, &
1080 : gs_mos=gs_mos, &
1081 : logger=logger, &
1082 1062 : tddfpt_print_section=tddfpt_print_section)
1083 :
1084 1062 : CALL cp_rm_iter_level(logger%iter_info, "TDDFT_SCF")
1085 :
1086 : ! print convergence summary
1087 1062 : IF (log_unit > 0) THEN
1088 531 : CALL integer_to_string(iter, nstates_str)
1089 531 : IF (conv <= tddfpt_control%conv) THEN
1090 531 : WRITE (log_unit, "(1X,A)") "", &
1091 531 : "-------------------------------------------------------------------------------", &
1092 531 : "- TDDFPT run converged in "//TRIM(nstates_str)//" iteration(s) ", &
1093 1062 : "-------------------------------------------------------------------------------"
1094 : ELSE
1095 0 : WRITE (log_unit, "(1X,A)") "", &
1096 0 : "-------------------------------------------------------------------------------", &
1097 0 : "- TDDFPT run did NOT converge after "//TRIM(nstates_str)//" iteration(s) ", &
1098 0 : "-------------------------------------------------------------------------------"
1099 : END IF
1100 : END IF
1101 :
1102 : CALL cp_print_key_finished_output(energy_unit, logger, &
1103 1062 : tddfpt_print_section, "DETAILED_ENERGY")
1104 : CALL cp_print_key_finished_output(log_unit, logger, &
1105 1062 : tddfpt_print_section, "ITERATION_INFO")
1106 : ELSE
1107 : CALL cp_warn(__LOCATION__, &
1108 0 : "Skipping TDDFPT wavefunction optimization")
1109 : END IF
1110 :
1111 : IF (ASSOCIATED(matrix_ks_oep)) THEN
1112 : IF (tddfpt_control%dipole_form == tddfpt_dipole_velocity) THEN
1113 : CALL cp_warn(__LOCATION__, &
1114 : "Transition dipole moments and oscillator strengths are likely to be incorrect "// &
1115 : "when computed using an orbital energy correction XC-potential together with "// &
1116 : "the velocity form of dipole transition integrals")
1117 : END IF
1118 : END IF
1119 :
1120 : ! *** print summary information ***
1121 1062 : log_unit = cp_logger_get_default_io_unit(logger)
1122 :
1123 : namd_print_section => section_vals_get_subs_vals( &
1124 : tddfpt_print_section, &
1125 1062 : "NAMD_PRINT")
1126 1062 : CALL section_vals_get(namd_print_section, explicit=explicit)
1127 1062 : IF (explicit) THEN
1128 : CALL tddfpt_write_newtonx_output(evects, &
1129 : evals, &
1130 : gs_mos, &
1131 : logger, &
1132 : tddfpt_print_section, &
1133 : matrix_s(1)%matrix, &
1134 : S_evects, &
1135 2 : sub_env)
1136 : END IF
1137 3186 : ALLOCATE (ostrength(nstates))
1138 3936 : ostrength = 0.0_dp
1139 : CALL tddfpt_print_summary(log_unit, &
1140 : evects, &
1141 : evals, &
1142 : ostrength, &
1143 : mult, &
1144 : dipole_op_mos_occ, &
1145 1062 : tddfpt_control%dipole_form)
1146 : CALL tddfpt_print_excitation_analysis( &
1147 : log_unit, &
1148 : evects, &
1149 : evals, &
1150 : gs_mos, &
1151 : matrix_s(1)%matrix, &
1152 1062 : min_amplitude=tddfpt_control%min_excitation_amplitude)
1153 : CALL tddfpt_print_nto_analysis(qs_env, &
1154 : evects, evals, &
1155 : ostrength, &
1156 : gs_mos, &
1157 : matrix_s(1)%matrix, &
1158 1062 : tddfpt_print_section)
1159 :
1160 1062 : IF (tddfpt_control%do_lrigpw) THEN
1161 : CALL lri_print_stat(qs_env, &
1162 : ltddfpt=.TRUE., &
1163 10 : tddfpt_lri_env=kernel_env%full_kernel%lri_env)
1164 : END IF
1165 :
1166 1062 : CALL timestop(handle)
1167 4248 : END SUBROUTINE tddfpt_energies
1168 :
1169 : ! **************************************************************************************************
1170 : !> \brief Perform singlet and triplet computations for subsequent TDDFPT-SOC calculation.
1171 : !> \param qs_env Quickstep environment
1172 : !> \param nstates number of requested exited states
1173 : !> \param work_matrices ...
1174 : !> \param tddfpt_control ...
1175 : !> \param logger ...
1176 : !> \param tddfpt_print_section ...
1177 : !> \param evects Eigenvector of the requested multiplicity
1178 : !> \param evals Eigenvalue of the requested multiplicity
1179 : !> \param ostrength Oscillatorstrength
1180 : !> \param gs_mos ...
1181 : !> \param tddfpt_section ...
1182 : !> \param S_evects ...
1183 : !> \param matrix_s ...
1184 : !> \param kernel_env ...
1185 : !> \param matrix_ks ...
1186 : !> \param sub_env ...
1187 : !> \param dipole_op_mos_occ ...
1188 : !> \param lmult_tmp ...
1189 : !> \param xc_section ...
1190 : !> \param full_kernel_env ...
1191 : !> \param kernel_env_admm_aux ...
1192 : !> \par History
1193 : !> * 02.2023 created [Jan-Robert Vogt]
1194 : !> \note Based on tddfpt2_methods and xas_tdp_utils.
1195 : !> \note only the values of one multiplicity will be passed back for force calculations!
1196 : ! **************************************************************************************************
1197 :
1198 8 : SUBROUTINE tddfpt_soc_energies(qs_env, nstates, work_matrices, &
1199 : tddfpt_control, logger, tddfpt_print_section, &
1200 : evects, evals, ostrength, &
1201 : gs_mos, tddfpt_section, S_evects, matrix_s, kernel_env, matrix_ks, &
1202 : sub_env, dipole_op_mos_occ, lmult_tmp, xc_section, full_kernel_env, &
1203 : kernel_env_admm_aux)
1204 :
1205 : TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
1206 : INTEGER, INTENT(in) :: nstates
1207 : TYPE(tddfpt_work_matrices) :: work_matrices
1208 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1209 : TYPE(cp_logger_type), POINTER :: logger
1210 : TYPE(section_vals_type), POINTER :: tddfpt_print_section
1211 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: evects
1212 : REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals, ostrength
1213 : TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
1214 : POINTER :: gs_mos
1215 : TYPE(section_vals_type), POINTER :: tddfpt_section
1216 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: S_evects
1217 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1218 : TYPE(kernel_env_type) :: kernel_env
1219 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1220 : TYPE(tddfpt_subgroup_env_type) :: sub_env
1221 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: dipole_op_mos_occ
1222 : LOGICAL, INTENT(in) :: lmult_tmp
1223 : TYPE(section_vals_type), POINTER :: xc_section
1224 : TYPE(full_kernel_env_type), TARGET :: full_kernel_env, kernel_env_admm_aux
1225 :
1226 : CHARACTER(LEN=*), PARAMETER :: routineN = 'tddfpt_soc_energies'
1227 :
1228 : INTEGER :: handle, ispin, istate, log_unit, mult, &
1229 : nspins
1230 8 : REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals_mult, ostrength_mult
1231 8 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: evects_mult
1232 :
1233 8 : CALL timeset(routineN, handle)
1234 :
1235 : log_unit = cp_print_key_unit_nr(logger, tddfpt_print_section, &
1236 : "PROGRAM_BANNER", &
1237 8 : extension=".tddfptLog")
1238 8 : CALL tddfpt_soc_header(log_unit)
1239 :
1240 8 : nspins = SIZE(gs_mos)
1241 76 : ALLOCATE (evects_mult(nspins, nstates))
1242 24 : ALLOCATE (evals_mult(nstates))
1243 :
1244 : ! First multiplicity
1245 8 : IF (lmult_tmp) THEN
1246 2 : IF (log_unit > 0) THEN
1247 1 : WRITE (log_unit, "(1X,A)") "", &
1248 1 : "-------------------------------------------------------------------------------", &
1249 1 : "- TDDFPT SINGLET ENERGIES -", &
1250 2 : "-------------------------------------------------------------------------------"
1251 : END IF
1252 2 : mult = 1
1253 : ELSE
1254 6 : IF (log_unit > 0) THEN
1255 3 : WRITE (log_unit, "(1X,A)") "", &
1256 3 : "-------------------------------------------------------------------------------", &
1257 3 : "- TDDFPT TRIPLET ENERGIES -", &
1258 6 : "-------------------------------------------------------------------------------"
1259 : END IF
1260 6 : mult = 3
1261 : END IF
1262 :
1263 : CALL tddfpt_energies(qs_env, nstates, work_matrices, tddfpt_control, logger, &
1264 : tddfpt_print_section, evects_mult, evals_mult, &
1265 : gs_mos, tddfpt_section, S_evects, matrix_s, &
1266 : kernel_env, matrix_ks, sub_env, ostrength_mult, &
1267 : dipole_op_mos_occ, mult, xc_section, full_kernel_env, &
1268 8 : kernel_env_admm_aux)
1269 :
1270 : ! Clean up in between for full kernel
1271 8 : IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
1272 8 : IF (tddfpt_control%do_admm) CALL release_kernel_env(kernel_env%admm_kernel)
1273 8 : CALL release_kernel_env(kernel_env%full_kernel)
1274 8 : CALL tddfpt_release_work_matrices(work_matrices, sub_env)
1275 : CALL tddfpt_create_work_matrices(work_matrices, gs_mos, nstates, tddfpt_control%do_hfx, &
1276 : tddfpt_control%do_admm, tddfpt_control%do_hfxlr, &
1277 8 : tddfpt_control%do_exck, qs_env, sub_env)
1278 : END IF
1279 :
1280 30 : DO istate = 1, nstates
1281 52 : DO ispin = 1, nspins
1282 44 : CALL cp_fm_release(S_evects(ispin, istate))
1283 : END DO
1284 : END DO
1285 :
1286 30 : DO istate = 1, nstates
1287 52 : DO ispin = 1, nspins
1288 : CALL fm_pool_create_fm( &
1289 : work_matrices%fm_pool_ao_mo_occ(ispin)%pool, &
1290 44 : S_evects(ispin, istate))
1291 : END DO
1292 : END DO
1293 :
1294 8 : tddfpt_control%rks_triplets = lmult_tmp
1295 :
1296 : ! Second multiplicity
1297 8 : IF (lmult_tmp) THEN
1298 2 : IF (log_unit > 0) THEN
1299 1 : WRITE (log_unit, "(1X,A)") "", &
1300 1 : " singlet excitations finished ", &
1301 1 : " ", &
1302 1 : "-------------------------------------------------------------------------------", &
1303 1 : "- TDDFPT TRIPLET ENERGIES -", &
1304 2 : "-------------------------------------------------------------------------------"
1305 : END IF !log_unit
1306 2 : mult = 3
1307 : ELSE
1308 6 : IF (log_unit > 0) THEN
1309 3 : WRITE (log_unit, "(1X,A)") "", &
1310 3 : " triplet excitations finished ", &
1311 3 : " ", &
1312 3 : "-------------------------------------------------------------------------------", &
1313 3 : "- TDDFPT SINGLET ENERGIES -", &
1314 6 : "-------------------------------------------------------------------------------"
1315 : END IF !log_unit
1316 6 : mult = 1
1317 : END IF
1318 :
1319 : CALL tddfpt_energies(qs_env, nstates, work_matrices, tddfpt_control, logger, &
1320 : tddfpt_print_section, evects, evals, &
1321 : gs_mos, tddfpt_section, S_evects, matrix_s, &
1322 : kernel_env, matrix_ks, sub_env, ostrength, &
1323 : dipole_op_mos_occ, mult, xc_section, full_kernel_env, &
1324 8 : kernel_env_admm_aux)
1325 :
1326 : ! Compute perturbative SOC correction
1327 : ! Order should always be singlet triplet in tddfpt_soc
1328 8 : IF (lmult_tmp) THEN
1329 2 : CALL tddfpt_soc(qs_env, evals_mult, evals, evects_mult, evects, gs_mos) !mult=singlet
1330 : ELSE
1331 6 : CALL tddfpt_soc(qs_env, evals, evals_mult, evects, evects_mult, gs_mos) !mult=triplet
1332 : END IF
1333 :
1334 : ! deallocate the additional multiplicity
1335 16 : DO ispin = 1, SIZE(evects_mult, 1)
1336 38 : DO istate = 1, SIZE(evects_mult, 2)
1337 30 : CALL cp_fm_release(evects_mult(ispin, istate))
1338 : END DO
1339 : END DO
1340 8 : DEALLOCATE (evects_mult, evals_mult, ostrength_mult)
1341 :
1342 8 : CALL timestop(handle)
1343 :
1344 16 : END SUBROUTINE tddfpt_soc_energies
1345 :
1346 : END MODULE qs_tddfpt2_methods
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