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qs_tddfpt2_methods.F
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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
8MODULE 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 hernandez2025,&
16 iannuzzi2005,&
17 cite_reference
18 USE cell_types, ONLY: cell_type
19 USE cp_blacs_env, ONLY: cp_blacs_env_type
20 USE cp_control_types, ONLY: dft_control_type,&
21 rixs_control_type,&
22 tddfpt2_control_type
23 USE cp_dbcsr_api, ONLY: dbcsr_p_type
24 USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
25 USE cp_fm_pool_types, ONLY: fm_pool_create_fm
26 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
27 cp_fm_struct_release,&
28 cp_fm_struct_type
29 USE cp_fm_types, ONLY: cp_fm_create,&
30 cp_fm_get_info,&
31 cp_fm_release,&
32 cp_fm_to_fm,&
33 cp_fm_to_fm_submat,&
34 cp_fm_type
35 USE cp_log_handling, ONLY: cp_get_default_logger,&
36 cp_logger_get_default_io_unit,&
37 cp_logger_type
38 USE cp_output_handling, ONLY: cp_add_iter_level,&
39 cp_iterate,&
40 cp_print_key_finished_output,&
41 cp_print_key_unit_nr,&
42 cp_rm_iter_level
43 USE exstates_types, ONLY: excited_energy_type
44 USE header, ONLY: tddfpt_header,&
45 tddfpt_soc_header
46 USE hfx_admm_utils, ONLY: aux_admm_init
47 USE hfx_types, ONLY: compare_hfx_sections,&
48 hfx_create
49 USE input_constants, ONLY: &
50 do_admm_aux_exch_func_none, do_admm_basis_projection, do_admm_exch_scaling_none, &
51 do_admm_purify_none, do_potential_truncated, no_sf_tddfpt, tddfpt_dipole_velocity, &
52 tddfpt_kernel_full, tddfpt_kernel_none, tddfpt_kernel_stda, tddfpt_sf_col, tddfpt_sf_noncol
53 USE input_section_types, ONLY: section_vals_get,&
54 section_vals_get_subs_vals,&
55 section_vals_type,&
56 section_vals_val_get,&
57 section_vals_val_set
58 USE kinds, ONLY: dp
59 USE lri_environment_methods, ONLY: lri_print_stat
60 USE lri_environment_types, ONLY: lri_density_release,&
61 lri_env_release
62 USE machine, ONLY: m_flush
63 USE message_passing, ONLY: mp_para_env_type
64 USE min_basis_set, ONLY: create_minbas_set
65 USE particle_types, ONLY: particle_type
66 USE physcon, ONLY: evolt
67 USE qs_environment_types, ONLY: get_qs_env,&
68 qs_environment_type
69 USE qs_kernel_methods, ONLY: create_fxc_kernel,&
70 create_kernel_env
71 USE qs_kernel_types, ONLY: full_kernel_env_type,&
72 kernel_env_type,&
73 release_kernel_env
74 USE qs_kind_types, ONLY: qs_kind_type
75 USE qs_mo_types, ONLY: mo_set_type
76 USE qs_scf_methods, ONLY: eigensolver
77 USE qs_scf_types, ONLY: qs_scf_env_type
78 USE qs_tddfpt2_assign, ONLY: assign_state
79 USE qs_tddfpt2_densities, ONLY: tddfpt_construct_aux_fit_density,&
80 tddfpt_construct_ground_state_orb_density
81 USE qs_tddfpt2_eigensolver, ONLY: tddfpt_davidson_solver,&
82 tddfpt_orthogonalize_psi1_psi0,&
83 tddfpt_orthonormalize_psi1_psi1
84 USE qs_tddfpt2_forces, ONLY: tddfpt_forces_main
85 USE qs_tddfpt2_fprint, ONLY: tddfpt_print_forces
86 USE qs_tddfpt2_lri_utils, ONLY: tddfpt2_lri_init
87 USE qs_tddfpt2_properties, ONLY: tddfpt_dipole_operator,&
88 tddfpt_print_excitation_analysis,&
89 tddfpt_print_exciton_descriptors,&
90 tddfpt_print_nto_analysis,&
91 tddfpt_print_summary
92 USE qs_tddfpt2_restart, ONLY: tddfpt_read_restart,&
93 tddfpt_write_newtonx_output,&
94 tddfpt_write_restart
95 USE qs_tddfpt2_smearing_methods, ONLY: tddfpt_smeared_occupation
96 USE qs_tddfpt2_soc, ONLY: tddfpt_soc
97 USE qs_tddfpt2_stda_types, ONLY: allocate_stda_env,&
98 deallocate_stda_env,&
99 stda_env_type,&
100 stda_init_param
101 USE qs_tddfpt2_stda_utils, ONLY: get_lowdin_mo_coefficients,&
102 stda_init_matrices
103 USE qs_tddfpt2_subgroups, ONLY: tddfpt_sub_env_init,&
104 tddfpt_sub_env_release,&
105 tddfpt_subgroup_env_type
106 USE qs_tddfpt2_types, ONLY: hfxsr_create_work_matrices,&
107 stda_create_work_matrices,&
108 tddfpt_create_work_matrices,&
109 tddfpt_ground_state_mos,&
110 tddfpt_release_work_matrices,&
111 tddfpt_work_matrices
112 USE qs_tddfpt2_utils, ONLY: tddfpt_guess_vectors,&
113 tddfpt_init_mos,&
114 tddfpt_oecorr,&
115 tddfpt_release_ground_state_mos
116 USE rixs_types, ONLY: rixs_env_type,&
117 tddfpt2_valence_type
118 USE string_utilities, ONLY: integer_to_string
119 USE xc_write_output, ONLY: xc_write
120#include "./base/base_uses.f90"
121
122 IMPLICIT NONE
123
124 PRIVATE
125
126 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_methods'
127
128 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .false.
129 ! number of first derivative components (3: d/dx, d/dy, d/dz)
130 INTEGER, PARAMETER, PRIVATE :: nderivs = 3
131 INTEGER, PARAMETER, PRIVATE :: maxspins = 2
132
133 PUBLIC :: tddfpt, tddfpt_energies, tddfpt_input
134
135! **************************************************************************************************
136
137CONTAINS
138
139! **************************************************************************************************
140!> \brief Perform TDDFPT calculation. If calc_forces then it also builds the response vector for the
141!> Z-vector method and calculates some contributions to the force
142!> \param qs_env Quickstep environment
143!> \param calc_forces ...
144!> \param rixs_env ...
145!> \par History
146!> * 05.2016 created [Sergey Chulkov]
147!> * 06.2016 refactored to be used with Davidson eigensolver [Sergey Chulkov]
148!> * 03.2017 cleaned and refactored [Sergey Chulkov]
149!> \note Based on the subroutines tddfpt_env_init(), and tddfpt_env_deallocate().
150! **************************************************************************************************
151 SUBROUTINE tddfpt(qs_env, calc_forces, rixs_env)
152 TYPE(qs_environment_type), POINTER :: qs_env
153 LOGICAL, INTENT(IN) :: calc_forces
154 TYPE(rixs_env_type), OPTIONAL, POINTER :: rixs_env
155
156 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt'
157
158 INTEGER :: handle, ispin, istate, log_unit, mult, &
159 my_state, nao, nocc, nspins, &
160 nstate_max, nstates, nvirt, old_state
161 INTEGER, DIMENSION(maxspins) :: nactive
162 LOGICAL :: do_admm, do_exck, do_hfx, do_hfxlr, &
163 do_hfxsr, do_rixs, do_sf, do_soc, &
164 lmult_tmp, state_change
165 REAL(kind=dp) :: gsmin, gsval, xsval
166 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals, ostrength
167 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
168 TYPE(cell_type), POINTER :: cell
169 TYPE(cp_blacs_env_type), POINTER :: blacs_env
170 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
171 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: my_active, my_mos
172 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: dipole_op_mos_occ, evects, s_evects
173 TYPE(cp_logger_type), POINTER :: logger
174 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_ks_oep, matrix_s, &
175 matrix_s_aux_fit, &
176 matrix_s_aux_fit_vs_orb
177 TYPE(dft_control_type), POINTER :: dft_control
178 TYPE(excited_energy_type), POINTER :: ex_env
179 TYPE(full_kernel_env_type), TARGET :: full_kernel_env, kernel_env_admm_aux
180 TYPE(kernel_env_type) :: kernel_env
181 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_aux_fit
182 TYPE(mp_para_env_type), POINTER :: para_env
183 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
184 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
185 TYPE(qs_scf_env_type), POINTER :: scf_env
186 TYPE(rixs_control_type), POINTER :: rixs_control
187 TYPE(section_vals_type), POINTER :: hfxsr_section, kernel_section, &
188 lri_section, soc_section, &
189 tddfpt_print_section, tddfpt_section, &
190 xc_section
191 TYPE(stda_env_type), TARGET :: stda_kernel
192 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
193 TYPE(tddfpt2_valence_type), POINTER :: valence_state
194 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
195 POINTER :: gs_mos
196 TYPE(tddfpt_subgroup_env_type) :: sub_env
197 TYPE(tddfpt_work_matrices) :: work_matrices
198
199 CALL timeset(routinen, handle)
200
201 NULLIFY (logger)
202 logger => cp_get_default_logger()
203
204 ! input section print/xc
205 NULLIFY (tddfpt_section, tddfpt_control)
206
207 CALL tddfpt_input(qs_env, do_hfx, do_admm, do_exck, &
208 do_hfxsr, do_hfxlr, xc_section, tddfpt_print_section, &
209 lri_section, hfxsr_section)
210
211 log_unit = cp_print_key_unit_nr(logger, tddfpt_print_section, "PROGRAM_BANNER", &
212 extension=".tddfptLog")
213
214 CALL get_qs_env(qs_env, &
215 blacs_env=blacs_env, &
216 cell=cell, &
217 dft_control=dft_control, &
218 matrix_ks=matrix_ks, &
219 matrix_s=matrix_s, &
220 mos=mos, &
221 scf_env=scf_env, &
222 do_rixs=do_rixs)
223
224 IF (do_rixs) THEN
225 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%RIXS%TDDFPT")
226 NULLIFY (rixs_control, valence_state)
227 rixs_control => dft_control%rixs_control
228 tddfpt_control => rixs_control%tddfpt2_control
229 valence_state => rixs_env%valence_state
230 ELSE
231 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
232 tddfpt_control => dft_control%tddfpt2_control
233 END IF
234
235 tddfpt_control%do_hfx = do_hfx
236 tddfpt_control%do_admm = do_admm
237 tddfpt_control%do_hfxsr = do_hfxsr
238 tddfpt_control%hfxsr_primbas = 0
239 tddfpt_control%hfxsr_re_int = .true.
240 tddfpt_control%do_hfxlr = do_hfxlr
241 tddfpt_control%do_exck = do_exck
242 do_sf = tddfpt_control%spinflip /= no_sf_tddfpt
243 IF (do_sf) CALL cite_reference(hernandez2025)
244 IF (tddfpt_control%do_hfxlr) THEN
245 kernel_section => section_vals_get_subs_vals(tddfpt_section, "XC%HFX_KERNEL%HFXLR")
246 CALL section_vals_val_get(kernel_section, "RCUT", r_val=tddfpt_control%hfxlr_rcut)
247 CALL section_vals_val_get(kernel_section, "SCALE", r_val=tddfpt_control%hfxlr_scale)
248 END IF
249
250 soc_section => section_vals_get_subs_vals(tddfpt_section, "SOC")
251 CALL section_vals_get(soc_section, explicit=do_soc)
252
253 IF (do_soc) THEN
254 ! start with multiplicity that is not specified in input
255 ! so that excited-state gradient is for multiplicity given in input
256 lmult_tmp = tddfpt_control%rks_triplets
257 tddfpt_control%rks_triplets = .NOT. (tddfpt_control%rks_triplets)
258 END IF
259
260 CALL cite_reference(iannuzzi2005)
261 IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
262 CALL cite_reference(grimme2013)
263 CALL cite_reference(grimme2016)
264 END IF
265
266 CALL tddfpt_header(log_unit)
267 CALL kernel_info(log_unit, dft_control, tddfpt_control, xc_section)
268
269 ! obtain occupied and virtual (unoccupied) ground-state Kohn-Sham orbitals
270 NULLIFY (gs_mos)
271 CALL tddfpt_init_mos(qs_env, gs_mos, log_unit)
272
273 ! obtain smeared occupation numbers
274 IF (tddfpt_control%do_smearing) THEN
275 CALL tddfpt_smeared_occupation(qs_env, gs_mos, log_unit)
276 END IF
277
278 ! obtain corrected KS-matrix
279 CALL tddfpt_oecorr(qs_env, gs_mos, matrix_ks_oep)
280
281 IF ((tddfpt_control%do_lrigpw) .AND. &
282 (tddfpt_control%kernel /= tddfpt_kernel_full)) THEN
283 CALL cp_abort(__location__, "LRI only implemented for full kernel")
284 END IF
285
286 IF (ASSOCIATED(matrix_ks_oep)) matrix_ks => matrix_ks_oep
287
288 ! determine active orbitals
289 ! default is all occupied MOs
290 CALL init_res_method(qs_env, gs_mos, tddfpt_control, tddfpt_section, log_unit)
291
292 ! components of the dipole operator
293 CALL tddfpt_dipole_operator(dipole_op_mos_occ, &
294 tddfpt_control, &
295 gs_mos, &
296 qs_env)
297
298 nspins = SIZE(gs_mos)
299 ! multiplicity of molecular system
300 IF (nspins > 1) THEN
301 mult = abs(SIZE(gs_mos(1)%evals_occ) - SIZE(gs_mos(2)%evals_occ)) + 1
302 IF (mult > 2) &
303 CALL cp_warn(__location__, "There is a convergence issue for multiplicity >= 3")
304 ELSE
305 IF (tddfpt_control%rks_triplets) THEN
306 mult = 3
307 ELSE
308 mult = 1
309 END IF
310 END IF
311
312 ! split mpi communicator
313 ALLOCATE (my_mos(nspins), my_active(nspins))
314 DO ispin = 1, nspins
315 my_mos(ispin) = gs_mos(ispin)%mos_occ
316 my_active(ispin) = gs_mos(ispin)%mos_active
317 END DO
318 CALL tddfpt_sub_env_init(sub_env, qs_env, &
319 mos_occ=my_mos(:), mos_active=my_active(:), &
320 kernel=tddfpt_control%kernel)
321 DEALLOCATE (my_mos, my_active)
322
323 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
324 ! create environment for Full Kernel
325 IF (dft_control%qs_control%xtb) THEN
326 cpabort("TDDFPT: xTB only works with sTDA Kernel")
327 END IF
328
329 IF (tddfpt_control%do_hfxsr) THEN
330 kernel_section => section_vals_get_subs_vals(tddfpt_section, "XC%HFX_KERNEL")
331 CALL section_vals_val_get(kernel_section, "HFXSR_PRIMBAS", &
332 i_val=tddfpt_control%hfxsr_primbas)
333 ! basis set
334 CALL create_minbas_set(qs_env, log_unit, basis_type="TDA_HFX", &
335 primitive=tddfpt_control%hfxsr_primbas)
336 ! admm control
337 ALLOCATE (full_kernel_env%admm_control)
338 full_kernel_env%admm_control%purification_method = do_admm_purify_none
339 full_kernel_env%admm_control%method = do_admm_basis_projection
340 full_kernel_env%admm_control%scaling_model = do_admm_exch_scaling_none
341 full_kernel_env%admm_control%aux_exch_func = do_admm_aux_exch_func_none
342 ! hfx section
343 full_kernel_env%hfxsr_section => hfxsr_section
344 !
345 CALL aux_admm_init(qs_env, mos, full_kernel_env%admm_env, &
346 full_kernel_env%admm_control, "TDA_HFX")
347 CALL get_admm_env(full_kernel_env%admm_env, mos_aux_fit=mos_aux_fit, &
348 matrix_s_aux_fit=matrix_s_aux_fit, &
349 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb)
350 CALL admm_fit_mo_coeffs(full_kernel_env%admm_env, matrix_s_aux_fit, &
351 matrix_s_aux_fit_vs_orb, mos, mos_aux_fit, .true.)
352 ! x_data
353 CALL get_qs_env(qs_env, cell=cell, atomic_kind_set=atomic_kind_set, &
354 qs_kind_set=qs_kind_set, particle_set=particle_set, &
355 para_env=para_env)
356 CALL hfx_create(full_kernel_env%x_data, para_env, hfxsr_section, atomic_kind_set, &
357 qs_kind_set, particle_set, dft_control, cell, orb_basis="TDA_HFX")
358 END IF
359
360 ! allocate pools and work matrices
361 nstates = tddfpt_control%nstates
362 !! Too many states can lead to Problems
363 !! You should be warned if there are more states
364 !! than occ-virt Combinations!!
365 CALL cp_fm_get_info(gs_mos(1)%mos_occ, ncol_global=nocc)
366 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
367 CALL cp_fm_get_info(gs_mos(1)%mos_virt, ncol_global=nvirt)
368 ELSE
369 CALL cp_fm_get_info(gs_mos(2)%mos_virt, ncol_global=nvirt)
370 END IF
371 nstate_max = nocc*nvirt
372 IF (nstates > nstate_max) THEN
373 cpwarn("NUMBER OF EXCITED STATES COULD LEAD TO PROBLEMS!")
374 cpwarn("Experimental: CHANGED NSTATES TO ITS MAXIMUM VALUE!")
375 nstates = nstate_max
376 tddfpt_control%nstates = nstate_max
377 END IF
378 CALL tddfpt_create_work_matrices(work_matrices, gs_mos, nstates, &
379 do_hfx, do_admm, do_hfxlr, do_exck, do_sf, qs_env, sub_env)
380
381 ! create full_kernel and admm_kernel within tddfpt_energies
382 kernel_env%full_kernel => full_kernel_env
383 kernel_env%admm_kernel => kernel_env_admm_aux
384 NULLIFY (kernel_env%stda_kernel)
385 IF (do_hfxsr) THEN
386 ! work matrices for SR HFX
387 CALL hfxsr_create_work_matrices(work_matrices, qs_env, full_kernel_env%admm_env)
388 END IF
389 IF (do_hfxlr) THEN
390 ! calculate S_half and Lowdin MO coefficients
391 CALL get_lowdin_mo_coefficients(qs_env, sub_env, work_matrices)
392 END IF
393 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
394 ! setup for kernel_stda outside tddfpt_energies
395 CALL cp_fm_get_info(gs_mos(1)%mos_occ, nrow_global=nao)
396 nactive = tddfpt_control%nactive
397 CALL allocate_stda_env(qs_env, stda_kernel, nao, nactive)
398 ! sTDA parameters
399 CALL stda_init_param(qs_env, stda_kernel, tddfpt_control%stda_control)
400 ! allocate pools and work matrices
401 nstates = tddfpt_control%nstates
402 CALL stda_create_work_matrices(work_matrices, gs_mos, nstates, qs_env, sub_env)
403 !
404 CALL stda_init_matrices(qs_env, stda_kernel, sub_env, &
405 work_matrices, tddfpt_control)
406 !
407 kernel_env%stda_kernel => stda_kernel
408 NULLIFY (kernel_env%full_kernel)
409 NULLIFY (kernel_env%admm_kernel)
410 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_none) THEN
411 ! allocate pools and work matrices
412 nstates = tddfpt_control%nstates
413 CALL stda_create_work_matrices(work_matrices, gs_mos, nstates, qs_env, sub_env)
414 NULLIFY (kernel_env%full_kernel)
415 NULLIFY (kernel_env%admm_kernel)
416 NULLIFY (kernel_env%stda_kernel)
417 END IF
418
419 IF (do_sf) THEN
420 ! only alpha -> beta excitations are considered in spin-flip TDDFT
421 ALLOCATE (evects(1, nstates))
422 ELSE
423 ALLOCATE (evects(nspins, nstates))
424 END IF
425 ALLOCATE (evals(nstates))
426 ALLOCATE (s_evects(SIZE(evects, 1), nstates))
427
428 DO istate = 1, nstates
429 DO ispin = 1, SIZE(evects, 1)
430 CALL fm_pool_create_fm( &
431 work_matrices%fm_pool_ao_mo_active(ispin)%pool, &
432 s_evects(ispin, istate))
433 END DO
434 END DO
435
436 IF (.NOT. do_soc) THEN
437 ! compute tddfpt excitation energies of multiplicity mult
438 CALL tddfpt_energies(qs_env, nstates, nspins, work_matrices, &
439 tddfpt_control, logger, tddfpt_print_section, evects, evals, &
440 gs_mos, tddfpt_section, s_evects, matrix_s, kernel_env, matrix_ks, &
441 sub_env, ostrength, dipole_op_mos_occ, mult, xc_section, full_kernel_env, &
442 kernel_env_admm_aux)
443 ELSE
444 CALL tddfpt_soc_energies(qs_env, nstates, work_matrices, &
445 tddfpt_control, logger, tddfpt_print_section, &
446 evects, evals, ostrength, &
447 gs_mos, tddfpt_section, s_evects, matrix_s, kernel_env, matrix_ks, &
448 sub_env, dipole_op_mos_occ, lmult_tmp, xc_section, full_kernel_env, &
449 kernel_env_admm_aux)
450 END IF
451
452 !print forces for selected states
453 IF (calc_forces) THEN
454 CALL tddfpt_print_forces(qs_env, evects, evals, ostrength, &
455 tddfpt_print_section, gs_mos, &
456 kernel_env, sub_env, work_matrices)
457 END IF
458
459 ! excited state potential energy surface
460 IF (qs_env%excited_state) THEN
461 IF (sub_env%is_split) THEN
462 CALL cp_abort(__location__, &
463 "Excited state forces not possible when states"// &
464 " are distributed to different CPU pools.")
465 END IF
466 ! for gradients unshifted KS matrix
467 IF (ASSOCIATED(matrix_ks_oep)) CALL get_qs_env(qs_env, matrix_ks=matrix_ks)
468 CALL get_qs_env(qs_env, exstate_env=ex_env)
469 state_change = .false.
470 IF (ex_env%state > 0) THEN
471 my_state = ex_env%state
472 ELSEIF (ex_env%state < 0) THEN
473 ! state following
474 ALLOCATE (my_mos(nspins))
475 DO ispin = 1, nspins
476 my_mos(ispin) = gs_mos(ispin)%mos_occ
477 END DO
478 my_state = abs(ex_env%state)
479 CALL assign_state(qs_env, matrix_s, evects, my_mos, ex_env%wfn_history, my_state)
480 DEALLOCATE (my_mos)
481 IF (my_state /= abs(ex_env%state)) THEN
482 state_change = .true.
483 old_state = abs(ex_env%state)
484 END IF
485 ex_env%state = -my_state
486 ELSE
487 CALL cp_warn(__location__, &
488 "Active excited state not assigned. Use the first state.")
489 my_state = 1
490 END IF
491 cpassert(my_state > 0)
492 IF (my_state > nstates) THEN
493 CALL cp_warn(__location__, &
494 "There were not enough excited states calculated.")
495 cpabort("excited state potential energy surface")
496 END IF
497 !
498 ! energy
499 ex_env%evalue = evals(my_state)
500 ! excitation vector
501 CALL cp_fm_release(ex_env%evect)
502 ALLOCATE (ex_env%evect(SIZE(evects, 1)))
503 DO ispin = 1, SIZE(evects, 1)
504 CALL cp_fm_get_info(matrix=evects(ispin, 1), &
505 matrix_struct=matrix_struct)
506 CALL cp_fm_create(ex_env%evect(ispin), matrix_struct)
507 CALL cp_fm_to_fm(evects(ispin, my_state), ex_env%evect(ispin))
508 END DO
509
510 IF (log_unit > 0) THEN
511 gsval = ex_env%wfn_history%gsval
512 gsmin = ex_env%wfn_history%gsmin
513 xsval = ex_env%wfn_history%xsval
514 WRITE (log_unit, "(1X,A,T40,F10.6,A,T62,F10.6,A)") "Ground state orbital alignment:", &
515 gsmin, "[MinVal]", gsval, "[Average]"
516 WRITE (log_unit, "(1X,A,T71,F10.6)") "Excitation vector alignment:", xsval
517 IF (state_change) THEN
518 WRITE (log_unit, "(1X,A,I5,T60,A14,T76,I5)") &
519 "Target state has been changed from state ", &
520 old_state, " to new state ", my_state
521 END IF
522 WRITE (log_unit, "(1X,A,I4,A,F12.5,A)") "Calculate properties for state:", &
523 my_state, " with excitation energy ", ex_env%evalue*evolt, " eV"
524 END IF
525
526 ! Calculate response vector
527 IF (calc_forces) THEN
528 CALL tddfpt_forces_main(qs_env, gs_mos, ex_env, kernel_env, &
529 sub_env, work_matrices)
530 END IF
531 END IF
532
533 ! share evals, evects and mo_coefs with rixs
534 IF (do_rixs) THEN
535 ! copy evals
536 valence_state%nstates = nstates
537 ALLOCATE (valence_state%evals(SIZE(evals)))
538 valence_state%evals(:) = evals(:)
539
540 ALLOCATE (valence_state%evects(nspins, nstates))
541 ALLOCATE (valence_state%mos_occ(nspins))
542 DO ispin = 1, nspins
543 ! copy evects
544 DO istate = 1, nstates
545 CALL cp_fm_get_info(matrix=evects(ispin, istate), &
546 matrix_struct=matrix_struct)
547 CALL cp_fm_create(valence_state%evects(ispin, istate), matrix_struct)
548 CALL cp_fm_to_fm(evects(ispin, istate), valence_state%evects(ispin, istate))
549 END DO
550 ! copy mos_occ
551 CALL cp_fm_get_info(matrix=gs_mos(ispin)%mos_occ, &
552 matrix_struct=matrix_struct)
553 CALL cp_fm_create(valence_state%mos_occ(ispin), matrix_struct)
554 CALL cp_fm_to_fm(gs_mos(ispin)%mos_occ, valence_state%mos_occ(ispin))
555 END DO
556 END IF
557
558 ! clean up
559 CALL cp_fm_release(evects)
560 CALL cp_fm_release(s_evects)
561
562 CALL cp_print_key_finished_output(log_unit, &
563 logger, &
564 tddfpt_print_section, &
565 "PROGRAM_BANNER")
566
567 DEALLOCATE (evals, ostrength)
568
569 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
570 IF (do_admm) CALL release_kernel_env(kernel_env%admm_kernel)
571 IF (tddfpt_control%do_lrigpw) THEN
572 CALL lri_env_release(kernel_env%full_kernel%lri_env)
573 DEALLOCATE (kernel_env%full_kernel%lri_env)
574 CALL lri_density_release(kernel_env%full_kernel%lri_density)
575 DEALLOCATE (kernel_env%full_kernel%lri_density)
576 END IF
577 CALL release_kernel_env(kernel_env%full_kernel)
578 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
579 CALL deallocate_stda_env(stda_kernel)
580 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_none) THEN
581 !
582 ELSE
583 cpabort('Unknown kernel type')
584 END IF
585 CALL tddfpt_release_work_matrices(work_matrices, sub_env)
586 CALL tddfpt_sub_env_release(sub_env)
587
588 CALL cp_fm_release(dipole_op_mos_occ)
589
590 DO ispin = nspins, 1, -1
591 CALL tddfpt_release_ground_state_mos(gs_mos(ispin))
592 END DO
593 DEALLOCATE (gs_mos)
594
595 IF (ASSOCIATED(matrix_ks_oep)) &
596 CALL dbcsr_deallocate_matrix_set(matrix_ks_oep)
597
598 CALL timestop(handle)
599
600 END SUBROUTINE tddfpt
601
602! **************************************************************************************************
603!> \brief TDDFPT input
604!> \param qs_env Quickstep environment
605!> \param do_hfx ...
606!> \param do_admm ...
607!> \param do_exck ...
608!> \param do_hfxsr ...
609!> \param do_hfxlr ...
610!> \param xc_section ...
611!> \param tddfpt_print_section ...
612!> \param lri_section ...
613!> \param hfxsr_section ...
614! **************************************************************************************************
615 SUBROUTINE tddfpt_input(qs_env, do_hfx, do_admm, do_exck, do_hfxsr, do_hfxlr, &
616 xc_section, tddfpt_print_section, lri_section, hfxsr_section)
617 TYPE(qs_environment_type), POINTER :: qs_env
618 LOGICAL, INTENT(INOUT) :: do_hfx, do_admm, do_exck, do_hfxsr, &
619 do_hfxlr
620 TYPE(section_vals_type), POINTER :: xc_section, tddfpt_print_section, &
621 lri_section, hfxsr_section
622
623 CHARACTER(len=20) :: nstates_str
624 LOGICAL :: exar, exf, exgcp, exhf, exhfxk, exk, &
625 explicit_root, expot, exvdw, exwfn, &
626 found, same_hfx
627 REAL(kind=dp) :: c_hf
628 TYPE(dft_control_type), POINTER :: dft_control
629 TYPE(section_vals_type), POINTER :: hfx_section, hfx_section_gs, input, &
630 tddfpt_section, xc_root, xc_sub
631 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
632
633 NULLIFY (dft_control, input)
634 CALL get_qs_env(qs_env, dft_control=dft_control, input=input)
635 tddfpt_control => dft_control%tddfpt2_control
636
637 ! no k-points
638 IF (dft_control%nimages > 1) cpabort("k-points not implemented for TDDFPT")
639
640 IF (tddfpt_control%nstates <= 0) THEN
641 CALL integer_to_string(tddfpt_control%nstates, nstates_str)
642 CALL cp_warn(__location__, "TDDFPT calculation was requested for "// &
643 trim(nstates_str)//" excited states: nothing to do.")
644 RETURN
645 END IF
646
647 NULLIFY (tddfpt_section, tddfpt_print_section)
648 tddfpt_section => section_vals_get_subs_vals(input, "PROPERTIES%TDDFPT")
649 tddfpt_print_section => section_vals_get_subs_vals(tddfpt_section, "PRINT")
650
651 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
652 NULLIFY (xc_root)
653 xc_root => section_vals_get_subs_vals(tddfpt_section, "XC")
654 CALL section_vals_get(xc_root, explicit=explicit_root)
655 NULLIFY (xc_section)
656 IF (explicit_root) THEN
657 ! No ADIABATIC_RESCALING option possible
658 NULLIFY (xc_sub)
659 xc_sub => section_vals_get_subs_vals(xc_root, "ADIABATIC_RESCALING")
660 CALL section_vals_get(xc_sub, explicit=exar)
661 IF (exar) THEN
662 CALL cp_warn(__location__, "TDDFPT Kernel with ADIABATIC_RESCALING not possible.")
663 cpabort("TDDFPT Input")
664 END IF
665 ! No GCP_POTENTIAL option possible
666 NULLIFY (xc_sub)
667 xc_sub => section_vals_get_subs_vals(xc_root, "GCP_POTENTIAL")
668 CALL section_vals_get(xc_sub, explicit=exgcp)
669 IF (exgcp) THEN
670 CALL cp_warn(__location__, "TDDFPT Kernel with GCP_POTENTIAL not possible.")
671 cpabort("TDDFPT Input")
672 END IF
673 ! No VDW_POTENTIAL option possible
674 NULLIFY (xc_sub)
675 xc_sub => section_vals_get_subs_vals(xc_root, "VDW_POTENTIAL")
676 CALL section_vals_get(xc_sub, explicit=exvdw)
677 IF (exvdw) THEN
678 CALL cp_warn(__location__, "TDDFPT Kernel with VDW_POTENTIAL not possible.")
679 cpabort("TDDFPT Input")
680 END IF
681 ! No WF_CORRELATION option possible
682 NULLIFY (xc_sub)
683 xc_sub => section_vals_get_subs_vals(xc_root, "WF_CORRELATION")
684 CALL section_vals_get(xc_sub, explicit=exwfn)
685 IF (exwfn) THEN
686 CALL cp_warn(__location__, "TDDFPT Kernel with WF_CORRELATION not possible.")
687 cpabort("TDDFPT Input")
688 END IF
689 ! No XC_POTENTIAL option possible
690 NULLIFY (xc_sub)
691 xc_sub => section_vals_get_subs_vals(xc_root, "XC_POTENTIAL")
692 CALL section_vals_get(xc_sub, explicit=expot)
693 IF (expot) THEN
694 CALL cp_warn(__location__, "TDDFPT Kernel with XC_POTENTIAL not possible.")
695 cpabort("TDDFPT Input")
696 END IF
697 !
698 NULLIFY (xc_sub)
699 xc_sub => section_vals_get_subs_vals(xc_root, "XC_FUNCTIONAL")
700 CALL section_vals_get(xc_sub, explicit=exf)
701 NULLIFY (xc_sub)
702 xc_sub => section_vals_get_subs_vals(xc_root, "XC_KERNEL")
703 CALL section_vals_get(xc_sub, explicit=exk)
704 IF ((exf .AND. exk) .OR. .NOT. (exf .OR. exk)) THEN
705 CALL cp_warn(__location__, "TDDFPT Kernel needs XC_FUNCTIONAL or XC_KERNEL section.")
706 cpabort("TDDFPT Input")
707 END IF
708 NULLIFY (xc_sub)
709 xc_sub => section_vals_get_subs_vals(xc_root, "HF")
710 CALL section_vals_get(xc_sub, explicit=exhf)
711 NULLIFY (xc_sub)
712 xc_sub => section_vals_get_subs_vals(xc_root, "HFX_KERNEL")
713 CALL section_vals_get(xc_sub, explicit=exhfxk)
714 !
715 xc_section => xc_root
716 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
717 CALL section_vals_get(hfx_section, explicit=do_hfx)
718 IF (do_hfx) THEN
719 CALL section_vals_val_get(hfx_section, "FRACTION", r_val=c_hf)
720 do_hfx = (c_hf /= 0.0_dp)
721 END IF
722 !TDDFPT only works if the kernel has the same HF section as the DFT%XC one
723 IF (do_hfx) THEN
724 hfx_section_gs => section_vals_get_subs_vals(input, "DFT%XC%HF")
725 CALL compare_hfx_sections(hfx_section, hfx_section_gs, same_hfx)
726 IF (.NOT. same_hfx) THEN
727 cpabort("TDDFPT Kernel must use the same HF section as DFT%XC or no HF at all.")
728 END IF
729 END IF
730
731 do_admm = do_hfx .AND. dft_control%do_admm
732 IF (do_admm) THEN
733 ! 'admm_env%xc_section_primary' and 'admm_env%xc_section_aux' need to be redefined
734 CALL cp_abort(__location__, &
735 "ADMM is not implemented for a TDDFT kernel XC-functional which is different from "// &
736 "the one used for the ground-state calculation. A ground-state 'admm_env' cannot be reused.")
737 END IF
738 ! SET HFX_KERNEL and/or XC_KERNEL
739 IF (exk) THEN
740 do_exck = .true.
741 ELSE
742 do_exck = .false.
743 END IF
744 IF (exhfxk) THEN
745 xc_sub => section_vals_get_subs_vals(xc_root, "HFX_KERNEL")
746 CALL section_vals_val_get(xc_sub, "DO_HFXSR", l_val=do_hfxsr)
747 xc_sub => section_vals_get_subs_vals(xc_root, "HFX_KERNEL%HFXLR")
748 CALL section_vals_get(xc_sub, explicit=do_hfxlr)
749 ELSE
750 do_hfxsr = .false.
751 do_hfxlr = .false.
752 END IF
753 ELSE
754 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
755 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
756 CALL section_vals_get(hfx_section, explicit=do_hfx)
757 IF (do_hfx) THEN
758 CALL section_vals_val_get(hfx_section, "FRACTION", r_val=c_hf)
759 do_hfx = (c_hf /= 0.0_dp)
760 END IF
761 do_admm = do_hfx .AND. dft_control%do_admm
762 do_exck = .false.
763 do_hfxsr = .false.
764 do_hfxlr = .false.
765 END IF
766 ELSE
767 do_hfx = .false.
768 do_admm = .false.
769 do_exck = .false.
770 do_hfxsr = .false.
771 do_hfxlr = .false.
772 END IF
773
774 ! reset rks_triplets if UKS is in use
775 IF (tddfpt_control%rks_triplets .AND. dft_control%nspins > 1) THEN
776 tddfpt_control%rks_triplets = .false.
777 CALL cp_warn(__location__, "Keyword RKS_TRIPLETS has been ignored for spin-polarised calculations")
778 END IF
779
780 ! lri input
781 IF (tddfpt_control%do_lrigpw) THEN
782 lri_section => section_vals_get_subs_vals(tddfpt_section, "LRIGPW")
783 END IF
784
785 ! set defaults for short range HFX
786 NULLIFY (hfxsr_section)
787 IF (do_hfxsr) THEN
788 hfxsr_section => section_vals_get_subs_vals(tddfpt_section, "XC%HFX_KERNEL%HF")
789 CALL section_vals_get(hfxsr_section, explicit=found)
790 IF (.NOT. found) THEN
791 cpabort("HFXSR option needs &HF section defined")
792 END IF
793 CALL section_vals_val_get(hfxsr_section, "INTERACTION_POTENTIAL%POTENTIAL_TYPE", explicit=found)
794 IF (.NOT. found) THEN
795 CALL section_vals_val_set(hfxsr_section, "INTERACTION_POTENTIAL%POTENTIAL_TYPE", &
796 i_val=do_potential_truncated)
797 END IF
798 CALL section_vals_val_get(hfxsr_section, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", explicit=found)
799 IF (.NOT. found) THEN
800 CALL section_vals_val_set(hfxsr_section, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", r_val=7.5589_dp)
801 END IF
802 CALL section_vals_val_get(hfxsr_section, "RI%_SECTION_PARAMETERS_", l_val=found)
803 IF (found) THEN
804 CALL cp_abort(__location__, "Short range TDA kernel with RI not possible")
805 END IF
806 END IF
807
808 END SUBROUTINE tddfpt_input
809
810! **************************************************************************************************
811!> \brief ...
812!> \param log_unit ...
813!> \param dft_control ...
814!> \param tddfpt_control ...
815!> \param xc_section ...
816! **************************************************************************************************
817 SUBROUTINE kernel_info(log_unit, dft_control, tddfpt_control, xc_section)
818 INTEGER, INTENT(IN) :: log_unit
819 TYPE(dft_control_type), POINTER :: dft_control
820 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
821 TYPE(section_vals_type), POINTER :: xc_section
822
823 CHARACTER(LEN=4) :: ktype
824 LOGICAL :: lsd
825
826 lsd = (dft_control%nspins > 1)
827 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
828 ktype = "FULL"
829 IF (log_unit > 0) THEN
830 WRITE (log_unit, "(T2,A,T77,A4)") "KERNEL|", trim(ktype)
831 CALL xc_write(log_unit, xc_section, lsd)
832 IF (tddfpt_control%do_hfx) THEN
833 IF (tddfpt_control%do_admm) THEN
834 WRITE (log_unit, "(T2,A,T62,A19)") "KERNEL|", "ADMM Exact Exchange"
835 IF (tddfpt_control%admm_xc_correction) THEN
836 WRITE (log_unit, "(T2,A,T60,A21)") "KERNEL|", "Apply ADMM Kernel XC Correction"
837 END IF
838 IF (tddfpt_control%admm_symm) THEN
839 WRITE (log_unit, "(T2,A,T60,A21)") "KERNEL|", "Symmetric ADMM Kernel"
840 END IF
841 ELSE
842 WRITE (log_unit, "(T2,A,T67,A14)") "KERNEL|", "Exact Exchange"
843 END IF
844 END IF
845 IF (tddfpt_control%do_hfxsr) THEN
846 WRITE (log_unit, "(T2,A,T43,A38)") "KERNEL|", "Short range HFX approximation"
847 END IF
848 IF (tddfpt_control%do_hfxlr) THEN
849 WRITE (log_unit, "(T2,A,T43,A38)") "KERNEL|", "Long range HFX approximation"
850 END IF
851 IF (tddfpt_control%do_lrigpw) THEN
852 WRITE (log_unit, "(T2,A,T42,A39)") "KERNEL|", "LRI approximation of transition density"
853 END IF
854 END IF
855 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
856 ktype = "sTDA"
857 IF (log_unit > 0) THEN
858 WRITE (log_unit, "(T2,A,T77,A4)") "KERNEL|", trim(ktype)
859 IF (tddfpt_control%stda_control%do_ewald) THEN
860 WRITE (log_unit, "(T2,A,T78,A3)") "KERNEL| Coulomb term uses Ewald summation"
861 ELSE
862 WRITE (log_unit, "(T2,A,T78,A3)") "KERNEL| Coulomb term uses direct summation (MIC)"
863 END IF
864 IF (tddfpt_control%stda_control%do_exchange) THEN
865 WRITE (log_unit, "(T2,A,T78,A3)") "KERNEL| Exact exchange term", "YES"
866 WRITE (log_unit, "(T2,A,T71,F10.3)") "KERNEL| Short range HFX fraction:", &
867 tddfpt_control%stda_control%hfx_fraction
868 ELSE
869 WRITE (log_unit, "(T2,A,T79,A2)") "KERNEL| Exact exchange term", "NO"
870 END IF
871 WRITE (log_unit, "(T2,A,T66,E15.3)") "KERNEL| Transition density filter", &
872 tddfpt_control%stda_control%eps_td_filter
873 END IF
874 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_none) THEN
875 ktype = "NONE"
876 IF (log_unit > 0) THEN
877 WRITE (log_unit, "(T2,A,T77,A4)") "KERNEL|", trim(ktype)
878 END IF
879 ELSE
880 !CPABORT("Unknown kernel")
881 END IF
882 !
883 IF (log_unit > 0) THEN
884 IF (tddfpt_control%rks_triplets) THEN
885 WRITE (log_unit, "(T2,A,T74,A7)") "KERNEL| Spin symmetry of excitations", "Triplet"
886 ELSE IF (lsd) THEN
887 ! Spin-conserving excitations where requested
888 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
889 WRITE (log_unit, "(T2,A,T69,A12)") "KERNEL| Spin symmetry of excitations", "Unrestricted"
890 ! Spin-flip excitations with collinear exchange-correlation kernel requested
891 ELSE IF (tddfpt_control%spinflip == tddfpt_sf_col) THEN
892 WRITE (log_unit, "(T2,A,T72,A9)") "KERNEL| Spin flip", "Collinear"
893 ! Spin-flip excitations with noncollinear exchange-correlation kernel requested
894 ELSE IF (tddfpt_control%spinflip == tddfpt_sf_noncol) THEN
895 WRITE (log_unit, "(T2,A,T69,A12)") "KERNEL| Spin flip", "Noncollinear"
896 END IF
897 ELSE
898 WRITE (log_unit, "(T2,A,T74,A7)") "KERNEL| Spin symmetry of excitations", "Singlet"
899 END IF
900 WRITE (log_unit, "(T2,A,T73,I8)") "TDDFPT| Number of states calculated", tddfpt_control%nstates
901 WRITE (log_unit, "(T2,A,T73,I8)") "TDDFPT| Number of Davidson iterations", tddfpt_control%niters
902 WRITE (log_unit, "(T2,A,T66,E15.3)") "TDDFPT| Davidson iteration convergence", tddfpt_control%conv
903 WRITE (log_unit, "(T2,A,T73,I8)") "TDDFPT| Max. number of Krylov space vectors", tddfpt_control%nkvs
904 END IF
905
906 END SUBROUTINE kernel_info
907
908! **************************************************************************************************
909!> \brief The energy calculation has been moved to its own subroutine
910!> \param qs_env ...
911!> \param nstates ...
912!> \param nspins ...
913!> \param work_matrices ...
914!> \param tddfpt_control ...
915!> \param logger ...
916!> \param tddfpt_print_section ...
917!> \param evects ...
918!> \param evals ...
919!> \param gs_mos ...
920!> \param tddfpt_section ...
921!> \param S_evects ...
922!> \param matrix_s ...
923!> \param kernel_env ...
924!> \param matrix_ks ...
925!> \param sub_env ...
926!> \param ostrength ...
927!> \param dipole_op_mos_occ ...
928!> \param mult ...
929!> \param xc_section ...
930!> \param full_kernel_env ...
931!> \param kernel_env_admm_aux ...
932! **************************************************************************************************
933 SUBROUTINE tddfpt_energies(qs_env, nstates, nspins, work_matrices, &
934 tddfpt_control, logger, tddfpt_print_section, evects, evals, &
935 gs_mos, tddfpt_section, S_evects, matrix_s, kernel_env, matrix_ks, &
936 sub_env, ostrength, dipole_op_mos_occ, mult, xc_section, full_kernel_env, &
937 kernel_env_admm_aux)
938
939 TYPE(qs_environment_type), POINTER :: qs_env
940 INTEGER :: nstates, nspins
941 TYPE(tddfpt_work_matrices) :: work_matrices
942 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
943 TYPE(cp_logger_type), POINTER :: logger
944 TYPE(section_vals_type), POINTER :: tddfpt_print_section
945 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: evects
946 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals
947 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
948 POINTER :: gs_mos
949 TYPE(section_vals_type), POINTER :: tddfpt_section
950 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: s_evects
951 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
952 TYPE(kernel_env_type) :: kernel_env
953 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
954 TYPE(tddfpt_subgroup_env_type) :: sub_env
955 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ostrength
956 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: dipole_op_mos_occ
957 INTEGER :: mult
958 TYPE(section_vals_type), POINTER :: xc_section
959 TYPE(full_kernel_env_type), TARGET :: full_kernel_env, kernel_env_admm_aux
960
961 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_energies'
962
963 CHARACTER(len=20) :: nstates_str
964 INTEGER :: energy_unit, handle, iter, log_unit, &
965 niters, nocc, nstate_max, &
966 nstates_read, nvirt
967 LOGICAL :: do_admm, do_exck, do_soc, explicit
968 REAL(kind=dp) :: conv
969 TYPE(admm_type), POINTER :: admm_env
970 TYPE(cp_blacs_env_type), POINTER :: blacs_env
971 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_oep
972 TYPE(section_vals_type), POINTER :: lri_section, namd_print_section, &
973 soc_section
974
975 CALL timeset(routinen, handle)
976
977 NULLIFY (admm_env, matrix_ks_oep)
978 do_admm = tddfpt_control%do_admm
979 IF (do_admm) CALL get_qs_env(qs_env, admm_env=admm_env)
980
981 ! setup for full_kernel and admm_kernel within tddfpt_energies due to dependence on multiplicity
982 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
983
984 CALL tddfpt_construct_ground_state_orb_density( &
985 rho_orb_struct=work_matrices%rho_orb_struct_sub, &
986 rho_xc_struct=work_matrices%rho_xc_struct_sub, &
987 is_rks_triplets=tddfpt_control%rks_triplets, &
988 qs_env=qs_env, sub_env=sub_env, &
989 wfm_rho_orb=work_matrices%rho_ao_orb_fm_sub)
990
991 IF (do_admm) THEN
992 ! Full kernel with ADMM
993 IF (tddfpt_control%admm_xc_correction) THEN
994 CALL create_kernel_env(kernel_env=full_kernel_env, &
995 rho_struct_sub=work_matrices%rho_orb_struct_sub, &
996 xc_section=admm_env%xc_section_primary, &
997 is_rks_triplets=tddfpt_control%rks_triplets, &
998 sub_env=sub_env)
999 ELSE
1000 CALL create_kernel_env(kernel_env=full_kernel_env, &
1001 rho_struct_sub=work_matrices%rho_orb_struct_sub, &
1002 xc_section=xc_section, &
1003 is_rks_triplets=tddfpt_control%rks_triplets, &
1004 sub_env=sub_env)
1005 END IF
1006
1007 CALL tddfpt_construct_aux_fit_density( &
1008 rho_orb_struct=work_matrices%rho_orb_struct_sub, &
1009 rho_aux_fit_struct=work_matrices%rho_aux_fit_struct_sub, &
1010 local_rho_set=sub_env%local_rho_set_admm, &
1011 qs_env=qs_env, sub_env=sub_env, &
1012 wfm_rho_orb=work_matrices%rho_ao_orb_fm_sub, &
1013 wfm_rho_aux_fit=work_matrices%rho_ao_aux_fit_fm_sub, &
1014 wfm_aux_orb=work_matrices%wfm_aux_orb_sub)
1015
1016 CALL create_kernel_env(kernel_env=kernel_env_admm_aux, &
1017 rho_struct_sub=work_matrices%rho_aux_fit_struct_sub, &
1018 xc_section=admm_env%xc_section_aux, &
1019 is_rks_triplets=tddfpt_control%rks_triplets, &
1020 sub_env=sub_env)
1021 kernel_env%full_kernel => full_kernel_env
1022 kernel_env%admm_kernel => kernel_env_admm_aux
1023 ELSE
1024 ! Full kernel
1025 CALL create_kernel_env(kernel_env=full_kernel_env, &
1026 rho_struct_sub=work_matrices%rho_orb_struct_sub, &
1027 xc_section=xc_section, &
1028 is_rks_triplets=tddfpt_control%rks_triplets, &
1029 sub_env=sub_env)
1030 kernel_env%full_kernel => full_kernel_env
1031 NULLIFY (kernel_env%admm_kernel)
1032 END IF
1033 ! Fxc from kernel definition
1034 do_exck = tddfpt_control%do_exck
1035 kernel_env%full_kernel%do_exck = do_exck
1036 ! initilize xc kernel
1037 IF (do_exck) THEN
1038 CALL create_fxc_kernel(work_matrices%rho_orb_struct_sub, work_matrices%fxc_rspace_sub, &
1039 xc_section, tddfpt_control%rks_triplets, sub_env, qs_env)
1040 END IF
1041 END IF
1042
1043 ! lri input
1044 IF (tddfpt_control%do_lrigpw) THEN
1045 lri_section => section_vals_get_subs_vals(tddfpt_section, "LRIGPW")
1046 CALL tddfpt2_lri_init(qs_env, kernel_env, lri_section, &
1047 tddfpt_print_section)
1048 END IF
1049
1050 !! Too many states can lead to Problems
1051 !! You should be warned if there are more states
1052 !! than occ-virt Combinations!!
1053 CALL cp_fm_get_info(gs_mos(1)%mos_occ, ncol_global=nocc)
1054 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
1055 CALL cp_fm_get_info(gs_mos(1)%mos_virt, ncol_global=nvirt)
1056 ELSE
1057 CALL cp_fm_get_info(gs_mos(2)%mos_virt, ncol_global=nvirt)
1058 END IF
1059 nstate_max = nocc*nvirt
1060 IF ((SIZE(gs_mos, 1) == 2) .AND. (tddfpt_control%spinflip == no_sf_tddfpt)) THEN
1061 CALL cp_fm_get_info(gs_mos(2)%mos_occ, ncol_global=nocc)
1062 CALL cp_fm_get_info(gs_mos(2)%mos_virt, ncol_global=nvirt)
1063 nstate_max = nocc*nvirt + nstate_max
1064 END IF
1065 IF (nstates > nstate_max) THEN
1066 cpwarn("NUMBER OF EXCITED STATES COULD LEAD TO PROBLEMS!")
1067 cpwarn("Experimental: CHANGED NSTATES TO ITS MAXIMUM VALUE!")
1068 nstates = nstate_max
1069 END IF
1070
1071 soc_section => section_vals_get_subs_vals(tddfpt_section, "SOC")
1072 CALL section_vals_get(soc_section, explicit=do_soc)
1073
1074 ! reuse Ritz vectors from the previous calculation if available
1075 IF (tddfpt_control%is_restart .AND. .NOT. do_soc) THEN
1076 CALL get_qs_env(qs_env, blacs_env=blacs_env)
1077
1078 nstates_read = tddfpt_read_restart( &
1079 evects=evects, &
1080 evals=evals, &
1081 gs_mos=gs_mos, &
1082 logger=logger, &
1083 tddfpt_section=tddfpt_section, &
1084 tddfpt_print_section=tddfpt_print_section, &
1085 fm_pool_ao_mo_active=work_matrices%fm_pool_ao_mo_active, &
1086 blacs_env_global=blacs_env)
1087 ELSE
1088 nstates_read = 0
1089 END IF
1090
1091 ! build the list of missed singly excited states and sort them in ascending order
1092 ! according to their excitation energies
1093 log_unit = cp_print_key_unit_nr(logger, tddfpt_print_section, &
1094 "GUESS_VECTORS", extension=".tddfptLog")
1095 CALL tddfpt_guess_vectors(evects=evects, evals=evals, &
1096 gs_mos=gs_mos, log_unit=log_unit, tddfpt_control=tddfpt_control, &
1097 fm_pool_ao_mo_active=work_matrices%fm_pool_ao_mo_active, &
1098 qs_env=qs_env, nspins=nspins)
1099 CALL cp_print_key_finished_output(log_unit, logger, &
1100 tddfpt_print_section, "GUESS_VECTORS")
1101
1102 CALL tddfpt_orthogonalize_psi1_psi0(evects, work_matrices%S_C0_C0T, qs_env, &
1103 gs_mos, evals, tddfpt_control, work_matrices%S_C0)
1104 CALL tddfpt_orthonormalize_psi1_psi1(evects, nstates, s_evects, matrix_s(1)%matrix)
1105
1106 niters = tddfpt_control%niters
1107 IF (niters > 0) THEN
1108 log_unit = cp_print_key_unit_nr(logger, tddfpt_print_section, &
1109 "ITERATION_INFO", extension=".tddfptLog")
1110 energy_unit = cp_print_key_unit_nr(logger, &
1111 tddfpt_print_section, &
1112 "DETAILED_ENERGY", &
1113 extension=".tddfptLog")
1114
1115 IF (log_unit > 0) THEN
1116 WRITE (log_unit, "(1X,A)") "", &
1117 "-------------------------------------------------------------------------------", &
1118 "- TDDFPT WAVEFUNCTION OPTIMIZATION -", &
1119 "-------------------------------------------------------------------------------"
1120
1121 WRITE (log_unit, '(/,T11,A,T27,A,T40,A,T62,A)') "Step", "Time", "Convergence", "Conv. states"
1122 WRITE (log_unit, '(1X,79("-"))')
1123 END IF
1124
1125 CALL cp_add_iter_level(logger%iter_info, "TDDFT_SCF")
1126
1127 DO
1128 ! *** perform Davidson iterations ***
1129 conv = tddfpt_davidson_solver( &
1130 evects=evects, &
1131 evals=evals, &
1132 s_evects=s_evects, &
1133 gs_mos=gs_mos, &
1134 tddfpt_control=tddfpt_control, &
1135 matrix_ks=matrix_ks, &
1136 qs_env=qs_env, &
1137 kernel_env=kernel_env, &
1138 sub_env=sub_env, &
1139 logger=logger, &
1140 iter_unit=log_unit, &
1141 energy_unit=energy_unit, &
1142 tddfpt_print_section=tddfpt_print_section, &
1143 work_matrices=work_matrices)
1144
1145 ! at this point at least one of the following conditions are met:
1146 ! a) convergence criteria has been achieved;
1147 ! b) maximum number of iterations has been reached;
1148 ! c) Davidson iterations must be restarted due to lack of Krylov vectors
1149
1150 CALL cp_iterate(logger%iter_info, increment=0, iter_nr_out=iter)
1151 ! terminate the loop if either (a) or (b) is true ...
1152 IF ((conv <= tddfpt_control%conv) .OR. iter >= niters) EXIT
1153
1154 ! ... otherwise restart Davidson iterations
1155 evals = 0.0_dp
1156 IF (log_unit > 0) THEN
1157 WRITE (log_unit, '(1X,25("-"),1X,A,1X,25("-"))') "Restart Davidson iterations"
1158 CALL m_flush(log_unit)
1159 END IF
1160 END DO
1161
1162 ! write TDDFPT restart file at the last iteration if requested to do so
1163 CALL cp_iterate(logger%iter_info, increment=0, last=.true.)
1164 CALL tddfpt_write_restart(evects=evects, &
1165 evals=evals, &
1166 gs_mos=gs_mos, &
1167 logger=logger, &
1168 tddfpt_print_section=tddfpt_print_section)
1169
1170 CALL cp_rm_iter_level(logger%iter_info, "TDDFT_SCF")
1171
1172 ! print convergence summary
1173 IF (log_unit > 0) THEN
1174 CALL integer_to_string(iter, nstates_str)
1175 IF (conv <= tddfpt_control%conv) THEN
1176 WRITE (log_unit, "(1X,A)") "", &
1177 "-------------------------------------------------------------------------------", &
1178 "- TDDFPT run converged in "//trim(nstates_str)//" iteration(s) ", &
1179 "-------------------------------------------------------------------------------"
1180 ELSE
1181 WRITE (log_unit, "(1X,A)") "", &
1182 "-------------------------------------------------------------------------------", &
1183 "- TDDFPT run did NOT converge after "//trim(nstates_str)//" iteration(s) ", &
1184 "-------------------------------------------------------------------------------"
1185 END IF
1186 END IF
1187
1188 CALL cp_print_key_finished_output(energy_unit, logger, &
1189 tddfpt_print_section, "DETAILED_ENERGY")
1190 CALL cp_print_key_finished_output(log_unit, logger, &
1191 tddfpt_print_section, "ITERATION_INFO")
1192 ELSE
1193 CALL cp_warn(__location__, &
1194 "Skipping TDDFPT wavefunction optimization")
1195 END IF
1196
1197 IF (ASSOCIATED(matrix_ks_oep)) THEN
1198 IF (tddfpt_control%dipole_form == tddfpt_dipole_velocity) THEN
1199 CALL cp_warn(__location__, &
1200 "Transition dipole moments and oscillator strengths are likely to be incorrect "// &
1201 "when computed using an orbital energy correction XC-potential together with "// &
1202 "the velocity form of dipole transition integrals")
1203 END IF
1204 END IF
1205
1206 ! *** print summary information ***
1207 log_unit = cp_logger_get_default_io_unit(logger)
1208
1209 namd_print_section => section_vals_get_subs_vals( &
1210 tddfpt_print_section, &
1211 "NAMD_PRINT")
1212 CALL section_vals_get(namd_print_section, explicit=explicit)
1213 IF (explicit) THEN
1214 CALL tddfpt_write_newtonx_output(evects, &
1215 evals, &
1216 gs_mos, &
1217 logger, &
1218 tddfpt_print_section, &
1219 matrix_s(1)%matrix, &
1220 s_evects, &
1221 sub_env)
1222 END IF
1223 ALLOCATE (ostrength(nstates))
1224 ostrength = 0.0_dp
1225 CALL tddfpt_print_summary(log_unit, &
1226 evects, &
1227 evals, &
1228 gs_mos, &
1229 ostrength, &
1230 mult, &
1231 dipole_op_mos_occ, &
1232 tddfpt_control%dipole_form)
1233 CALL tddfpt_print_excitation_analysis( &
1234 log_unit, &
1235 evects, &
1236 evals, &
1237 gs_mos, &
1238 matrix_s(1)%matrix, &
1239 tddfpt_control%spinflip, &
1240 min_amplitude=tddfpt_control%min_excitation_amplitude)
1241 CALL tddfpt_print_nto_analysis(qs_env, &
1242 evects, evals, &
1243 ostrength, &
1244 gs_mos, &
1245 matrix_s(1)%matrix, &
1246 tddfpt_print_section)
1247 IF (tddfpt_control%do_exciton_descriptors) THEN
1248 CALL tddfpt_print_exciton_descriptors( &
1249 log_unit, &
1250 evects, &
1251 gs_mos, &
1252 matrix_s(1)%matrix, &
1253 tddfpt_control%do_directional_exciton_descriptors, &
1254 qs_env)
1255 END IF
1256
1257 IF (tddfpt_control%do_lrigpw) THEN
1258 CALL lri_print_stat(qs_env, &
1259 ltddfpt=.true., &
1260 tddfpt_lri_env=kernel_env%full_kernel%lri_env)
1261 END IF
1262
1263 CALL timestop(handle)
1264 END SUBROUTINE tddfpt_energies
1265
1266! **************************************************************************************************
1267!> \brief Perform singlet and triplet computations for subsequent TDDFPT-SOC calculation.
1268!> \param qs_env Quickstep environment
1269!> \param nstates number of requested exited states
1270!> \param work_matrices ...
1271!> \param tddfpt_control ...
1272!> \param logger ...
1273!> \param tddfpt_print_section ...
1274!> \param evects Eigenvector of the requested multiplicity
1275!> \param evals Eigenvalue of the requested multiplicity
1276!> \param ostrength Oscillatorstrength
1277!> \param gs_mos ...
1278!> \param tddfpt_section ...
1279!> \param S_evects ...
1280!> \param matrix_s ...
1281!> \param kernel_env ...
1282!> \param matrix_ks ...
1283!> \param sub_env ...
1284!> \param dipole_op_mos_occ ...
1285!> \param lmult_tmp ...
1286!> \param xc_section ...
1287!> \param full_kernel_env ...
1288!> \param kernel_env_admm_aux ...
1289!> \par History
1290!> * 02.2023 created [Jan-Robert Vogt]
1291!> \note Based on tddfpt2_methods and xas_tdp_utils.
1292!> \note only the values of one multiplicity will be passed back for force calculations!
1293! **************************************************************************************************
1294
1295 SUBROUTINE tddfpt_soc_energies(qs_env, nstates, work_matrices, &
1296 tddfpt_control, logger, tddfpt_print_section, &
1297 evects, evals, ostrength, &
1298 gs_mos, tddfpt_section, S_evects, matrix_s, kernel_env, matrix_ks, &
1299 sub_env, dipole_op_mos_occ, lmult_tmp, xc_section, full_kernel_env, &
1300 kernel_env_admm_aux)
1301
1302 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
1303 INTEGER, INTENT(in) :: nstates
1304 TYPE(tddfpt_work_matrices) :: work_matrices
1305 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1306 TYPE(cp_logger_type), POINTER :: logger
1307 TYPE(section_vals_type), POINTER :: tddfpt_print_section
1308 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: evects
1309 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals, ostrength
1310 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
1311 POINTER :: gs_mos
1312 TYPE(section_vals_type), POINTER :: tddfpt_section
1313 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: s_evects
1314 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1315 TYPE(kernel_env_type) :: kernel_env
1316 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1317 TYPE(tddfpt_subgroup_env_type) :: sub_env
1318 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: dipole_op_mos_occ
1319 LOGICAL, INTENT(in) :: lmult_tmp
1320 TYPE(section_vals_type), POINTER :: xc_section
1321 TYPE(full_kernel_env_type), TARGET :: full_kernel_env, kernel_env_admm_aux
1322
1323 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_soc_energies'
1324
1325 INTEGER :: handle, ispin, istate, log_unit, mult, &
1326 nspins
1327 LOGICAL :: do_sf
1328 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals_mult, ostrength_mult
1329 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: evects_mult
1330
1331 CALL timeset(routinen, handle)
1332
1333 log_unit = cp_print_key_unit_nr(logger, tddfpt_print_section, &
1334 "PROGRAM_BANNER", &
1335 extension=".tddfptLog")
1336 CALL tddfpt_soc_header(log_unit)
1337
1338 nspins = SIZE(gs_mos)
1339 ALLOCATE (evects_mult(nspins, nstates))
1340 ALLOCATE (evals_mult(nstates))
1341 do_sf = tddfpt_control%spinflip /= no_sf_tddfpt
1342
1343 ! First multiplicity
1344 IF (lmult_tmp) THEN
1345 IF (log_unit > 0) THEN
1346 WRITE (log_unit, "(1X,A)") "", &
1347 "-------------------------------------------------------------------------------", &
1348 "- TDDFPT SINGLET ENERGIES -", &
1349 "-------------------------------------------------------------------------------"
1350 END IF
1351 mult = 1
1352 ELSE
1353 IF (log_unit > 0) THEN
1354 WRITE (log_unit, "(1X,A)") "", &
1355 "-------------------------------------------------------------------------------", &
1356 "- TDDFPT TRIPLET ENERGIES -", &
1357 "-------------------------------------------------------------------------------"
1358 END IF
1359 mult = 3
1360 END IF
1361
1362 CALL tddfpt_energies(qs_env, nstates, nspins, work_matrices, tddfpt_control, logger, &
1363 tddfpt_print_section, evects_mult, evals_mult, &
1364 gs_mos, tddfpt_section, s_evects, matrix_s, &
1365 kernel_env, matrix_ks, sub_env, ostrength_mult, &
1366 dipole_op_mos_occ, mult, xc_section, full_kernel_env, &
1367 kernel_env_admm_aux)
1368
1369 ! Clean up in between for full kernel
1370 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
1371 IF (tddfpt_control%do_admm) CALL release_kernel_env(kernel_env%admm_kernel)
1372 CALL release_kernel_env(kernel_env%full_kernel)
1373 CALL tddfpt_release_work_matrices(work_matrices, sub_env)
1374 CALL tddfpt_create_work_matrices(work_matrices, gs_mos, nstates, &
1375 tddfpt_control%do_hfx, &
1376 tddfpt_control%do_admm, tddfpt_control%do_hfxlr, &
1377 tddfpt_control%do_exck, do_sf, qs_env, sub_env)
1378 END IF
1379
1380 DO istate = 1, nstates
1381 DO ispin = 1, nspins
1382 CALL cp_fm_release(s_evects(ispin, istate))
1383 END DO
1384 END DO
1385
1386 DO istate = 1, nstates
1387 DO ispin = 1, nspins
1388 CALL fm_pool_create_fm( &
1389 work_matrices%fm_pool_ao_mo_active(ispin)%pool, &
1390 s_evects(ispin, istate))
1391 END DO
1392 END DO
1393
1394 tddfpt_control%rks_triplets = lmult_tmp
1395
1396 ! Second multiplicity
1397 IF (lmult_tmp) THEN
1398 IF (log_unit > 0) THEN
1399 WRITE (log_unit, "(1X,A)") "", &
1400 " singlet excitations finished ", &
1401 " ", &
1402 "-------------------------------------------------------------------------------", &
1403 "- TDDFPT TRIPLET ENERGIES -", &
1404 "-------------------------------------------------------------------------------"
1405 END IF !log_unit
1406 mult = 3
1407 ELSE
1408 IF (log_unit > 0) THEN
1409 WRITE (log_unit, "(1X,A)") "", &
1410 " triplet excitations finished ", &
1411 " ", &
1412 "-------------------------------------------------------------------------------", &
1413 "- TDDFPT SINGLET ENERGIES -", &
1414 "-------------------------------------------------------------------------------"
1415 END IF !log_unit
1416 mult = 1
1417 END IF
1418
1419 CALL tddfpt_energies(qs_env, nstates, nspins, work_matrices, tddfpt_control, logger, &
1420 tddfpt_print_section, evects, evals, &
1421 gs_mos, tddfpt_section, s_evects, matrix_s, &
1422 kernel_env, matrix_ks, sub_env, ostrength, &
1423 dipole_op_mos_occ, mult, xc_section, full_kernel_env, &
1424 kernel_env_admm_aux)
1425
1426 ! Compute perturbative SOC correction
1427 ! Order should always be singlet triplet in tddfpt_soc
1428 IF (lmult_tmp) THEN
1429 CALL tddfpt_soc(qs_env, evals_mult, evals, evects_mult, evects, gs_mos) !mult=singlet
1430 ELSE
1431 CALL tddfpt_soc(qs_env, evals, evals_mult, evects, evects_mult, gs_mos) !mult=triplet
1432 END IF
1433
1434 ! deallocate the additional multiplicity
1435 DO ispin = 1, SIZE(evects_mult, 1)
1436 DO istate = 1, SIZE(evects_mult, 2)
1437 CALL cp_fm_release(evects_mult(ispin, istate))
1438 END DO
1439 END DO
1440 DEALLOCATE (evects_mult, evals_mult, ostrength_mult)
1441
1442 CALL timestop(handle)
1443
1444 END SUBROUTINE tddfpt_soc_energies
1445
1446! **************************************************************************************************
1447!> \brief ...
1448!> \param qs_env ...
1449!> \param gs_mos ...
1450!> \param tddfpt_control ...
1451!> \param tddfpt_section ...
1452!> \param iounit ...
1453! **************************************************************************************************
1454 SUBROUTINE init_res_method(qs_env, gs_mos, tddfpt_control, tddfpt_section, iounit)
1455
1456 TYPE(qs_environment_type), POINTER :: qs_env
1457 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
1458 POINTER :: gs_mos
1459 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1460 TYPE(section_vals_type), POINTER :: tddfpt_section
1461 INTEGER, INTENT(IN) :: iounit
1462
1463 CHARACTER(LEN=*), PARAMETER :: routinen = 'init_res_method'
1464
1465 INTEGER :: handle, i, io, ispin, nao, nmo, nmol, &
1466 nspins
1467 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: orblist
1468 INTEGER, DIMENSION(:), POINTER :: mollist
1469 LOGICAL :: do_res, do_sf, ew1, ew2, ew3, ewcut, lms
1470 REAL(kind=dp) :: eclow, ecup, eint, emo
1471 REAL(kind=dp), DIMENSION(:), POINTER :: rvint
1472 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1473 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1474 TYPE(section_vals_type), POINTER :: res_section
1475
1476 CALL timeset(routinen, handle)
1477
1478 res_section => section_vals_get_subs_vals(tddfpt_section, "REDUCED_EXCITATION_SPACE")
1479 CALL section_vals_val_get(res_section, "_SECTION_PARAMETERS_", l_val=do_res)
1480
1481 ! spin flip TDA
1482 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
1483 do_sf = .false.
1484 ELSE
1485 do_sf = .true.
1486 END IF
1487
1488 nspins = SIZE(gs_mos)
1489 IF (.NOT. do_res) THEN
1490 DO ispin = 1, nspins
1491 nmo = gs_mos(ispin)%nmo_occ
1492 tddfpt_control%nactive(ispin) = nmo
1493 gs_mos(ispin)%nmo_active = nmo
1494 ALLOCATE (gs_mos(ispin)%index_active(nmo))
1495 DO i = 1, nmo
1496 gs_mos(ispin)%index_active(i) = i
1497 END DO
1498 END DO
1499 ELSE
1500 IF (iounit > 0) THEN
1501 WRITE (iounit, "(/,1X,27('='),A,26('='))") ' REDUCED EXCITATION SPACE '
1502 END IF
1503 CALL section_vals_val_get(res_section, "ENERGY_WINDOW", explicit=ew1)
1504 CALL section_vals_val_get(res_section, "UPPER_ENERGY_CUTOFF", explicit=ew2)
1505 CALL section_vals_val_get(res_section, "LOWER_ENERGY_CUTOFF", explicit=ew3)
1506 ewcut = (ew1 .OR. ew2 .OR. ew3)
1507 CALL section_vals_val_get(res_section, "MOLECULE_LIST", explicit=lms)
1508
1509 CALL section_vals_val_get(res_section, "ENERGY_WINDOW", r_vals=rvint)
1510 cpassert(SIZE(rvint) == 2)
1511 eclow = rvint(1)
1512 ecup = rvint(2)
1513 CALL section_vals_val_get(res_section, "UPPER_ENERGY_CUTOFF", r_val=eint)
1514 ecup = min(ecup, eint)
1515 CALL section_vals_val_get(res_section, "LOWER_ENERGY_CUTOFF", r_val=eint)
1516 eclow = max(eclow, eint)
1517 IF (ewcut .AND. (iounit > 0)) THEN
1518 IF (eclow < -1.e8_dp .AND. ecup > 1.e8_dp) THEN
1519 WRITE (iounit, "(1X,A,T51,A10,T71,A10)") &
1520 'Orbital Energy Window [eV]', " -Inf", " Inf"
1521 ELSE IF (eclow < -1.e8_dp) THEN
1522 WRITE (iounit, "(1X,A,T51,A10,T71,F10.4)") &
1523 'Orbital Energy Window [eV]', " -Inf", evolt*ecup
1524 ELSE IF (ecup > 1.e8_dp) THEN
1525 WRITE (iounit, "(1X,A,T51,F10.4,T71,A10)") &
1526 'Orbital Energy Window [eV]', evolt*eclow, " Inf"
1527 ELSE
1528 WRITE (iounit, "(1X,A,T51,F10.4,T71,F10.4)") &
1529 'Orbital Energy Window [eV]', evolt*eclow, evolt*ecup
1530 END IF
1531 END IF
1532
1533 nmol = 0
1534 IF (lms) THEN
1535 CALL section_vals_val_get(res_section, "MOLECULE_LIST", i_vals=mollist)
1536 nmol = SIZE(mollist)
1537 WRITE (iounit, "(1X,A)") 'List of Selected Molecules'
1538 WRITE (iounit, "(1X,15(I5))") mollist(1:nmol)
1539 END IF
1540
1541 DO ispin = 1, nspins
1542 tddfpt_control%nactive(ispin) = gs_mos(ispin)%nmo_occ
1543 END DO
1544 nmo = maxval(tddfpt_control%nactive)
1545 ALLOCATE (orblist(nmo, nspins))
1546 orblist = 0
1547
1548 IF (lms) THEN
1549 ! ignore for now
1550 orblist = 1
1551 DO ispin = 1, nspins
1552 cpassert(.NOT. ASSOCIATED(gs_mos(ispin)%evals_occ_matrix))
1553 END DO
1554 ELSEIF (ewcut) THEN
1555 ! Filter orbitals wrt energy window
1556 DO ispin = 1, nspins
1557 DO i = 1, gs_mos(ispin)%nmo_occ
1558 emo = gs_mos(ispin)%evals_occ(i)
1559 IF (emo > eclow .AND. emo < ecup) orblist(i, ispin) = 1
1560 END DO
1561 END DO
1562 ELSE
1563 orblist = 1
1564 END IF
1565
1566 ! count active orbitals
1567 nmo = sum(orblist)
1568 IF (nmo == 0) THEN
1569 cpabort("RSE TDA: no active orbitals selected.")
1570 END IF
1571 DO ispin = 1, nspins
1572 nmo = sum(orblist(:, ispin))
1573 tddfpt_control%nactive(ispin) = nmo
1574 gs_mos(ispin)%nmo_active = nmo
1575 ALLOCATE (gs_mos(ispin)%index_active(nmo))
1576 io = 0
1577 DO i = 1, SIZE(orblist, 1)
1578 IF (orblist(i, ispin) == 1) THEN
1579 io = io + 1
1580 gs_mos(ispin)%index_active(io) = i
1581 END IF
1582 END DO
1583 END DO
1584 DEALLOCATE (orblist)
1585
1586 IF (lms) THEN
1587 ! output information
1588 ELSE
1589 IF (iounit > 0) THEN
1590 WRITE (iounit, "(1X,A)") 'List of Selected States'
1591 IF (nspins == 1) THEN
1592 WRITE (iounit, "(A,T67,A)") ' Active State Orbital', 'Orbital Energy'
1593 DO i = 1, gs_mos(1)%nmo_active
1594 io = gs_mos(1)%index_active(i)
1595 WRITE (iounit, "(T8,I6,T21,I6,T61,F20.4)") i, io, gs_mos(1)%evals_occ(io)*evolt
1596 END DO
1597 ELSE
1598 DO ispin = 1, nspins
1599 WRITE (iounit, "(1X,A,I2)") 'Spin ', ispin
1600 WRITE (iounit, "(A,T67,A)") ' Active State Orbital', 'Orbital Energy'
1601 DO i = 1, gs_mos(ispin)%nmo_active
1602 io = gs_mos(ispin)%index_active(i)
1603 WRITE (iounit, "(T8,I6,T21,I6,T61,F20.4)") i, io, gs_mos(ispin)%evals_occ(io)*evolt
1604 END DO
1605 END DO
1606 END IF
1607 END IF
1608 END IF
1609
1610 IF (do_sf) THEN
1611 cpabort("Restricted Active Space with spin flip TDA NYA")
1612 END IF
1613
1614 IF (iounit > 0) THEN
1615 WRITE (iounit, "(1X,79('='))")
1616 END IF
1617 END IF
1618
1619 ! Allocate mos_active
1620 DO ispin = 1, nspins
1621 CALL get_qs_env(qs_env, blacs_env=blacs_env)
1622 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, nrow_global=nao)
1623 nmo = gs_mos(ispin)%nmo_active
1624 CALL cp_fm_struct_create(fm_struct, template_fmstruct=gs_mos(ispin)%mos_occ%matrix_struct, &
1625 ncol_global=nmo, context=blacs_env)
1626 NULLIFY (gs_mos(ispin)%mos_active)
1627 ALLOCATE (gs_mos(ispin)%mos_active)
1628 CALL cp_fm_create(gs_mos(ispin)%mos_active, fm_struct)
1629 CALL cp_fm_struct_release(fm_struct)
1630 ! copy the active orbitals
1631 IF (gs_mos(ispin)%nmo_active == gs_mos(ispin)%nmo_occ) THEN
1632 DO i = 1, gs_mos(ispin)%nmo_active
1633 cpassert(i == gs_mos(ispin)%index_active(i))
1634 END DO
1635 CALL cp_fm_to_fm_submat(gs_mos(ispin)%mos_occ, gs_mos(ispin)%mos_active, &
1636 nao, nmo, 1, 1, 1, 1)
1637 ELSE
1638 DO i = 1, gs_mos(ispin)%nmo_active
1639 io = gs_mos(ispin)%index_active(i)
1640 CALL cp_fm_to_fm_submat(gs_mos(ispin)%mos_occ, gs_mos(ispin)%mos_active, &
1641 nao, 1, 1, io, 1, i)
1642 END DO
1643 END IF
1644 END DO
1645
1646 CALL timestop(handle)
1647
1648 END SUBROUTINE init_res_method
1649
1650END MODULE qs_tddfpt2_methods
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:83
admm_methods
Contains ADMM methods which require molecular orbitals.
Definition admm_methods.F:15
admm_methods::admm_fit_mo_coeffs
subroutine, public admm_fit_mo_coeffs(admm_env, matrix_s_aux_fit, matrix_s_mixed, mos, mos_aux_fit, geometry_did_change)
...
Definition admm_methods.F:870
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition admm_types.F:593
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::grimme2016
integer, save, public grimme2016
Definition bibliography.F:36
bibliography::iannuzzi2005
integer, save, public iannuzzi2005
Definition bibliography.F:36
bibliography::hernandez2025
integer, save, public hernandez2025
Definition bibliography.F:36
bibliography::grimme2013
integer, save, public grimme2013
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_fm_pool_types
pool for for elements that are retained and released
Definition cp_fm_pool_types.F:14
cp_fm_pool_types::fm_pool_create_fm
subroutine, public fm_pool_create_fm(pool, element, name)
returns an element, allocating it if none is in the pool
Definition cp_fm_pool_types.F:185
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:166
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1064
cp_fm_types::cp_fm_to_fm_submat
subroutine, public cp_fm_to_fm_submat(msource, mtarget, nrow, ncol, s_firstrow, s_firstcol, t_firstrow, t_firstcol)
copy just a part ot the matrix
Definition cp_fm_types.F:1527
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_output_handling::cp_iterate
subroutine, public cp_iterate(iteration_info, last, iter_nr, increment, iter_nr_out)
adds one to the actual iteration
Definition cp_output_handling.F:574
cp_output_handling::cp_rm_iter_level
subroutine, public cp_rm_iter_level(iteration_info, level_name, n_rlevel_att)
Removes an iteration level.
Definition cp_output_handling.F:705
cp_output_handling::cp_add_iter_level
subroutine, public cp_add_iter_level(iteration_info, level_name, n_rlevel_new)
Adds an iteration level.
Definition cp_output_handling.F:662
exstates_types
Types for excited states potential energies.
Definition exstates_types.F:14
header::tddfpt_header
subroutine, public tddfpt_header(iw)
...
Definition header.F:122
header::tddfpt_soc_header
subroutine, public tddfpt_soc_header(iw)
...
Definition header.F:143
hfx_admm_utils
Utilities for hfx and admm methods.
Definition hfx_admm_utils.F:17
hfx_admm_utils::aux_admm_init
subroutine, public aux_admm_init(qs_env, mos, admm_env, admm_control, basis_type)
Minimal setup routine for admm_env No forces No k-points No DFT correction terms.
Definition hfx_admm_utils.F:401
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
hfx_types::hfx_create
subroutine, public hfx_create(x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, particle_set, dft_control, cell, orb_basis, ri_basis, nelectron_total, nkp_grid)
This routine allocates and initializes all types in hfx_data
Definition hfx_types.F:595
hfx_types::compare_hfx_sections
subroutine, public compare_hfx_sections(hfx_section1, hfx_section2, is_identical, same_except_frac)
Compares the non-technical parts of two HFX input section and check whether they are the same Ignore ...
Definition hfx_types.F:2957
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:858
input_constants::tddfpt_sf_col
integer, parameter, public tddfpt_sf_col
Definition input_constants.F:586
input_constants::tddfpt_kernel_none
integer, parameter, public tddfpt_kernel_none
Definition input_constants.F:583
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:867
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:873
input_constants::tddfpt_dipole_velocity
integer, parameter, public tddfpt_dipole_velocity
Definition input_constants.F:704
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:811
input_constants::tddfpt_kernel_full
integer, parameter, public tddfpt_kernel_full
Definition input_constants.F:583
input_constants::tddfpt_sf_noncol
integer, parameter, public tddfpt_sf_noncol
Definition input_constants.F:586
input_constants::tddfpt_kernel_stda
integer, parameter, public tddfpt_kernel_stda
Definition input_constants.F:583
input_constants::no_sf_tddfpt
integer, parameter, public no_sf_tddfpt
Definition input_constants.F:586
input_constants::do_admm_exch_scaling_none
integer, parameter, public do_admm_exch_scaling_none
Definition input_constants.F:885
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_val_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition input_section_types.F:1223
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
lri_environment_methods
Calculates integral matrices for LRIGPW method lri : local resolution of the identity.
Definition lri_environment_methods.F:18
lri_environment_methods::lri_print_stat
subroutine, public lri_print_stat(qs_env, ltddfpt, tddfpt_lri_env)
...
Definition lri_environment_methods.F:1248
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
lri_environment_types::lri_density_release
subroutine, public lri_density_release(lri_density)
releases the given lri_density
Definition lri_environment_types.F:554
lri_environment_types::lri_env_release
subroutine, public lri_env_release(lri_env)
releases the given lri_env
Definition lri_environment_types.F:433
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:136
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
min_basis_set
generate or use from input minimal basis set
Definition min_basis_set.F:14
min_basis_set::create_minbas_set
subroutine, public create_minbas_set(qs_env, unit_nr, basis_type, primitive)
...
Definition min_basis_set.F:51
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:526
qs_kernel_methods
Definition qs_kernel_methods.F:8
qs_kernel_methods::create_fxc_kernel
subroutine, public create_fxc_kernel(rho_struct, fxc_rspace, xc_section, is_rks_triplets, sub_env, qs_env)
Create the xc kernel potential for the approximate Fxc kernel model.
Definition qs_kernel_methods.F:229
qs_kernel_methods::create_kernel_env
subroutine, public create_kernel_env(kernel_env, xc_section, is_rks_triplets, rho_struct_sub, lsd_singlets, do_excitations, sub_env, qs_env)
Create kernel environment.
Definition qs_kernel_methods.F:73
qs_kernel_types
Definition qs_kernel_types.F:8
qs_kernel_types::release_kernel_env
subroutine, public release_kernel_env(kernel_env)
Release kernel environment.
Definition qs_kernel_types.F:98
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_scf_methods
groups fairly general SCF methods, so that modules other than qs_scf can use them too split off from ...
Definition qs_scf_methods.F:19
qs_scf_methods::eigensolver
subroutine, public eigensolver(matrix_ks_fm, mo_set, ortho, work, cholesky_method, do_level_shift, level_shift, matrix_u_fm, use_jacobi)
Diagonalise the Kohn-Sham matrix to get a new set of MO eigen- vectors and MO eigenvalues....
Definition qs_scf_methods.F:165
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
qs_tddfpt2_assign
Definition qs_tddfpt2_assign.F:8
qs_tddfpt2_assign::assign_state
subroutine, public assign_state(qs_env, matrix_s, evects, psi0, wfn_history, my_state)
...
Definition qs_tddfpt2_assign.F:56
qs_tddfpt2_densities
Definition qs_tddfpt2_densities.F:8
qs_tddfpt2_densities::tddfpt_construct_aux_fit_density
subroutine, public tddfpt_construct_aux_fit_density(rho_orb_struct, rho_aux_fit_struct, local_rho_set, qs_env, sub_env, wfm_rho_orb, wfm_rho_aux_fit, wfm_aux_orb)
Project a charge density expressed in primary basis set into the auxiliary basis set.
Definition qs_tddfpt2_densities.F:161
qs_tddfpt2_densities::tddfpt_construct_ground_state_orb_density
subroutine, public tddfpt_construct_ground_state_orb_density(rho_orb_struct, rho_xc_struct, is_rks_triplets, qs_env, sub_env, wfm_rho_orb)
Compute the ground-state charge density expressed in primary basis set.
Definition qs_tddfpt2_densities.F:72
qs_tddfpt2_eigensolver
Definition qs_tddfpt2_eigensolver.F:8
qs_tddfpt2_eigensolver::tddfpt_orthonormalize_psi1_psi1
subroutine, public tddfpt_orthonormalize_psi1_psi1(evects, nvects_new, s_evects, matrix_s)
Make new TDDFPT trial vectors orthonormal to all previous trial vectors.
Definition qs_tddfpt2_eigensolver.F:280
qs_tddfpt2_eigensolver::tddfpt_orthogonalize_psi1_psi0
subroutine, public tddfpt_orthogonalize_psi1_psi0(evects, s_c0_c0t, qs_env, gs_mos, evals, tddfpt_control, s_c0)
Make TDDFPT trial vectors orthogonal to all occupied molecular orbitals.
Definition qs_tddfpt2_eigensolver.F:107
qs_tddfpt2_eigensolver::tddfpt_davidson_solver
real(kind=dp) function, public tddfpt_davidson_solver(evects, evals, s_evects, gs_mos, tddfpt_control, matrix_ks, qs_env, kernel_env, sub_env, logger, iter_unit, energy_unit, tddfpt_print_section, work_matrices)
Perform Davidson iterations.
Definition qs_tddfpt2_eigensolver.F:822
qs_tddfpt2_forces
Definition qs_tddfpt2_forces.F:8
qs_tddfpt2_forces::tddfpt_forces_main
subroutine, public tddfpt_forces_main(qs_env, gs_mos, ex_env, kernel_env, sub_env, work_matrices)
Perform TDDFPT gradient calculation. This routine calculates the response vector R of Eq....
Definition qs_tddfpt2_forces.F:164
qs_tddfpt2_fprint
Definition qs_tddfpt2_fprint.F:8
qs_tddfpt2_fprint::tddfpt_print_forces
subroutine, public tddfpt_print_forces(qs_env, evects, evals, ostrength, print_section, gs_mos, kernel_env, sub_env, work_matrices)
Calculate and print forces of selected excited states.
Definition qs_tddfpt2_fprint.F:102
qs_tddfpt2_lri_utils
Definition qs_tddfpt2_lri_utils.F:8
qs_tddfpt2_lri_utils::tddfpt2_lri_init
subroutine, public tddfpt2_lri_init(qs_env, kernel_env, lri_section, tddfpt_print_section)
Initialize LRI environment, basis, neighborlists and matrices.
Definition qs_tddfpt2_lri_utils.F:79
qs_tddfpt2_methods
Definition qs_tddfpt2_methods.F:8
qs_tddfpt2_methods::tddfpt
subroutine, public tddfpt(qs_env, calc_forces, rixs_env)
Perform TDDFPT calculation. If calc_forces then it also builds the response vector for the Z-vector m...
Definition qs_tddfpt2_methods.F:152
qs_tddfpt2_methods::tddfpt_input
subroutine, public tddfpt_input(qs_env, do_hfx, do_admm, do_exck, do_hfxsr, do_hfxlr, xc_section, tddfpt_print_section, lri_section, hfxsr_section)
TDDFPT input.
Definition qs_tddfpt2_methods.F:617
qs_tddfpt2_methods::tddfpt_energies
subroutine, public tddfpt_energies(qs_env, nstates, nspins, work_matrices, tddfpt_control, logger, tddfpt_print_section, evects, evals, gs_mos, tddfpt_section, s_evects, matrix_s, kernel_env, matrix_ks, sub_env, ostrength, dipole_op_mos_occ, mult, xc_section, full_kernel_env, kernel_env_admm_aux)
The energy calculation has been moved to its own subroutine.
Definition qs_tddfpt2_methods.F:938
qs_tddfpt2_properties
Definition qs_tddfpt2_properties.F:8
qs_tddfpt2_properties::tddfpt_dipole_operator
subroutine, public tddfpt_dipole_operator(dipole_op_mos_occ, tddfpt_control, gs_mos, qs_env)
Compute the action of the dipole operator on the ground state wave function.
Definition qs_tddfpt2_properties.F:153
qs_tddfpt2_properties::tddfpt_print_nto_analysis
subroutine, public tddfpt_print_nto_analysis(qs_env, evects, evals, ostrength, gs_mos, matrix_s, print_section)
Print natural transition orbital analysis.
Definition qs_tddfpt2_properties.F:959
qs_tddfpt2_properties::tddfpt_print_excitation_analysis
subroutine, public tddfpt_print_excitation_analysis(log_unit, evects, evals, gs_mos, matrix_s, spinflip, min_amplitude)
Print excitation analysis.
Definition qs_tddfpt2_properties.F:665
qs_tddfpt2_properties::tddfpt_print_exciton_descriptors
subroutine, public tddfpt_print_exciton_descriptors(log_unit, evects, gs_mos, matrix_s, do_directional_exciton_descriptors, qs_env)
Print exciton descriptors, cf. Mewes et al., JCTC 14, 710-725 (2018)
Definition qs_tddfpt2_properties.F:1222
qs_tddfpt2_properties::tddfpt_print_summary
subroutine, public tddfpt_print_summary(log_unit, evects, evals, gs_mos, ostrength, mult, dipole_op_mos_occ, dipole_form)
Print final TDDFPT excitation energies and oscillator strengths.
Definition qs_tddfpt2_properties.F:538
qs_tddfpt2_restart
Definition qs_tddfpt2_restart.F:8
qs_tddfpt2_restart::tddfpt_write_newtonx_output
subroutine, public tddfpt_write_newtonx_output(evects, evals, gs_mos, logger, tddfpt_print_section, matrix_s, s_evects, sub_env)
Write Ritz vectors to a binary restart file.
Definition qs_tddfpt2_restart.F:317
qs_tddfpt2_restart::tddfpt_write_restart
subroutine, public tddfpt_write_restart(evects, evals, gs_mos, logger, tddfpt_print_section)
Write Ritz vectors to a binary restart file.
Definition qs_tddfpt2_restart.F:78
qs_tddfpt2_restart::tddfpt_read_restart
integer function, public tddfpt_read_restart(evects, evals, gs_mos, logger, tddfpt_section, tddfpt_print_section, fm_pool_ao_mo_active, blacs_env_global)
Initialise initial guess vectors by reading (un-normalised) Ritz vectors from a binary restart file.
Definition qs_tddfpt2_restart.F:162
qs_tddfpt2_smearing_methods
Definition qs_tddfpt2_smearing_methods.F:8
qs_tddfpt2_smearing_methods::tddfpt_smeared_occupation
subroutine, public tddfpt_smeared_occupation(qs_env, gs_mos, log_unit)
...
Definition qs_tddfpt2_smearing_methods.F:66
qs_tddfpt2_soc
Definition qs_tddfpt2_soc.F:7
qs_tddfpt2_soc::tddfpt_soc
subroutine, public tddfpt_soc(qs_env, evals_a, evals_b, evects_a, evects_b, gs_mos)
Perform TDDFPT-SOC calculation.
Definition qs_tddfpt2_soc.F:140
qs_tddfpt2_stda_types
Simplified Tamm Dancoff approach (sTDA).
Definition qs_tddfpt2_stda_types.F:10
qs_tddfpt2_stda_types::stda_init_param
subroutine, public stda_init_param(qs_env, stda_kernel, stda_control)
Get the parameters needed for an sTDA calculation.
Definition qs_tddfpt2_stda_types.F:119
qs_tddfpt2_stda_types::deallocate_stda_env
subroutine, public deallocate_stda_env(stda_kernel)
Deallocate the sTDA environment.
Definition qs_tddfpt2_stda_types.F:255
qs_tddfpt2_stda_types::allocate_stda_env
subroutine, public allocate_stda_env(qs_env, stda_kernel, n_ao, nactive)
Allocate the sTDA environment.
Definition qs_tddfpt2_stda_types.F:220
qs_tddfpt2_stda_utils
Simplified Tamm Dancoff approach (sTDA).
Definition qs_tddfpt2_stda_utils.F:10
qs_tddfpt2_stda_utils::get_lowdin_mo_coefficients
subroutine, public get_lowdin_mo_coefficients(qs_env, sub_env, work)
Calculate Lowdin MO coefficients.
Definition qs_tddfpt2_stda_utils.F:329
qs_tddfpt2_stda_utils::stda_init_matrices
subroutine, public stda_init_matrices(qs_env, stda_kernel, sub_env, work, tddfpt_control)
Calculate sTDA matrices.
Definition qs_tddfpt2_stda_utils.F:103
qs_tddfpt2_subgroups
Definition qs_tddfpt2_subgroups.F:8
qs_tddfpt2_subgroups::tddfpt_sub_env_init
subroutine, public tddfpt_sub_env_init(sub_env, qs_env, mos_occ, mos_active, kernel)
Split MPI communicator to create a set of parallel (sub)groups.
Definition qs_tddfpt2_subgroups.F:182
qs_tddfpt2_subgroups::tddfpt_sub_env_release
subroutine, public tddfpt_sub_env_release(sub_env)
Release parallel group environment.
Definition qs_tddfpt2_subgroups.F:428
qs_tddfpt2_types
Definition qs_tddfpt2_types.F:8
qs_tddfpt2_types::hfxsr_create_work_matrices
subroutine, public hfxsr_create_work_matrices(work_matrices, qs_env, admm_env)
Allocate work matrices for hfxsr.
Definition qs_tddfpt2_types.F:571
qs_tddfpt2_types::tddfpt_create_work_matrices
subroutine, public tddfpt_create_work_matrices(work_matrices, gs_mos, nstates, do_hfx, do_admm, do_hfxlr, do_exck, do_sf, qs_env, sub_env)
Allocate work matrices for full kernel.
Definition qs_tddfpt2_types.F:232
qs_tddfpt2_types::tddfpt_release_work_matrices
subroutine, public tddfpt_release_work_matrices(work_matrices, sub_env)
Release work matrices.
Definition qs_tddfpt2_types.F:783
qs_tddfpt2_types::stda_create_work_matrices
subroutine, public stda_create_work_matrices(work_matrices, gs_mos, nstates, qs_env, sub_env)
Allocate work matrices for sTDA kernel.
Definition qs_tddfpt2_types.F:650
qs_tddfpt2_utils
Definition qs_tddfpt2_utils.F:8
qs_tddfpt2_utils::tddfpt_release_ground_state_mos
subroutine, public tddfpt_release_ground_state_mos(gs_mos)
Release molecular orbitals.
Definition qs_tddfpt2_utils.F:563
qs_tddfpt2_utils::tddfpt_oecorr
subroutine, public tddfpt_oecorr(qs_env, gs_mos, matrix_ks_oep)
Callculate orbital corrected KS matrix for TDDFPT.
Definition qs_tddfpt2_utils.F:617
qs_tddfpt2_utils::tddfpt_guess_vectors
subroutine, public tddfpt_guess_vectors(evects, evals, gs_mos, log_unit, tddfpt_control, fm_pool_ao_mo_active, qs_env, nspins)
Generate missed guess vectors.
Definition qs_tddfpt2_utils.F:970
qs_tddfpt2_utils::tddfpt_init_mos
subroutine, public tddfpt_init_mos(qs_env, gs_mos, iounit)
Prepare MOs for TDDFPT Calculations.
Definition qs_tddfpt2_utils.F:104
rixs_types
Define Resonant Inelastic XRAY Scattering (RIXS) control type and associated create,...
Definition rixs_types.F:13
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::integer_to_string
subroutine, public integer_to_string(inumber, string)
Converts an integer number to a string. The WRITE statement will return an error message,...
Definition string_utilities.F:3239
xc_write_output
Writes information on XC functionals to output.
Definition xc_write_output.F:11
xc_write_output::xc_write
subroutine, public xc_write(iounit, xc_section, lsd)
...
Definition xc_write_output.F:42
admm_types::admm_type
stores some data used in wavefunction fitting
Definition admm_types.F:120
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:624
cp_control_types::rixs_control_type
Definition cp_control_types.F:612
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:507
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
exstates_types::excited_energy_type
Contains information on the excited states energy.
Definition exstates_types.F:54
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:721
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_kernel_types::full_kernel_env_type
Collection of variables required to evaluate adiabatic TDDFPT kernel.
Definition qs_kernel_types.F:46
qs_kernel_types::kernel_env_type
Type to hold environments for the different kernels.
Definition qs_kernel_types.F:83
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97
qs_tddfpt2_stda_types::stda_env_type
Definition qs_tddfpt2_stda_types.F:45
qs_tddfpt2_subgroups::tddfpt_subgroup_env_type
Parallel (sub)group environment.
Definition qs_tddfpt2_subgroups.F:102
qs_tddfpt2_types::tddfpt_ground_state_mos
Ground state molecular orbitals.
Definition qs_tddfpt2_types.F:85
qs_tddfpt2_types::tddfpt_work_matrices
Set of temporary ("work") matrices.
Definition qs_tddfpt2_types.F:117
rixs_types::rixs_env_type
Definition rixs_types.F:29
rixs_types::tddfpt2_valence_type
Valence state coming from the qs_tddfpt2 routine.
Definition rixs_types.F:40