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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 2000-2026 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_create,&
24 dbcsr_deallocate_matrix,&
25 dbcsr_p_type,&
26 dbcsr_set,&
27 dbcsr_type,&
28 dbcsr_type_antisymmetric,&
29 dbcsr_type_symmetric
30 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
31 USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,&
32 dbcsr_deallocate_matrix_set
33 USE cp_fm_pool_types, ONLY: fm_pool_create_fm
34 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
35 cp_fm_struct_release,&
36 cp_fm_struct_type
37 USE cp_fm_types, ONLY: cp_fm_copy_general,&
38 cp_fm_create,&
39 cp_fm_get_element,&
40 cp_fm_get_info,&
41 cp_fm_release,&
42 cp_fm_to_fm,&
43 cp_fm_to_fm_submat,&
44 cp_fm_type
45 USE cp_log_handling, ONLY: cp_get_default_logger,&
46 cp_logger_get_default_io_unit,&
47 cp_logger_type
48 USE cp_output_handling, ONLY: cp_add_iter_level,&
49 cp_iterate,&
50 cp_print_key_finished_output,&
51 cp_print_key_unit_nr,&
52 cp_rm_iter_level
53 USE exstates_types, ONLY: excited_energy_type
54 USE header, ONLY: tddfpt_header,&
55 tddfpt_soc_header
56 USE hfx_admm_utils, ONLY: aux_admm_init
57 USE hfx_types, ONLY: compare_hfx_sections,&
58 hfx_create
59 USE input_constants, ONLY: &
60 do_admm_aux_exch_func_none, do_admm_basis_projection, do_admm_exch_scaling_none, &
61 do_admm_purify_none, do_potential_truncated, no_sf_tddfpt, oe_none, &
62 tddfpt_dipole_scf_moment, tddfpt_dipole_velocity, tddfpt_kernel_full, tddfpt_kernel_none, &
63 tddfpt_kernel_stda, tddfpt_sf_col, tddfpt_sf_noncol
64 USE input_section_types, ONLY: section_vals_get,&
65 section_vals_get_subs_vals,&
66 section_vals_type,&
67 section_vals_val_get,&
68 section_vals_val_set
69 USE kinds, ONLY: dp
70 USE kpoint_methods, ONLY: rskp_transform
71 USE kpoint_types, ONLY: get_kpoint_info,&
72 kpoint_env_p_type,&
73 kpoint_env_type,&
74 kpoint_type
75 USE lri_environment_methods, ONLY: lri_print_stat
76 USE lri_environment_types, ONLY: lri_density_release,&
77 lri_env_release
78 USE machine, ONLY: m_flush
79 USE message_passing, ONLY: mp_para_env_type
80 USE min_basis_set, ONLY: create_minbas_set
81 USE parallel_gemm_api, ONLY: parallel_gemm
82 USE particle_types, ONLY: particle_type
83 USE physcon, ONLY: evolt
84 USE qs_environment_types, ONLY: get_qs_env,&
85 qs_environment_type
86 USE qs_kernel_methods, ONLY: create_fxc_kernel,&
87 create_kernel_env
88 USE qs_kernel_types, ONLY: full_kernel_env_type,&
89 kernel_env_type,&
90 release_kernel_env
91 USE qs_kind_types, ONLY: qs_kind_type
92 USE qs_ks_types, ONLY: qs_ks_env_type
93 USE qs_mo_types, ONLY: get_mo_set,&
94 mo_set_type
95 USE qs_moments, ONLY: qs_moment_kpoints_scf_mos
96 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
97 USE qs_overlap, ONLY: build_overlap_matrix
98 USE qs_scf_methods, ONLY: eigensolver
99 USE qs_scf_types, ONLY: qs_scf_env_type
100 USE qs_tddfpt2_assign, ONLY: assign_state
101 USE qs_tddfpt2_densities, ONLY: tddfpt_construct_aux_fit_density,&
102 tddfpt_construct_ground_state_orb_density
103 USE qs_tddfpt2_eigensolver, ONLY: tddfpt_davidson_solver,&
104 tddfpt_orthogonalize_psi1_psi0,&
105 tddfpt_orthonormalize_psi1_psi1
106 USE qs_tddfpt2_forces, ONLY: tddfpt_forces_main
107 USE qs_tddfpt2_fprint, ONLY: tddfpt_print_forces
108 USE qs_tddfpt2_lri_utils, ONLY: tddfpt2_lri_init
109 USE qs_tddfpt2_properties, ONLY: tddfpt_dipole_operator,&
110 tddfpt_print_excitation_analysis,&
111 tddfpt_print_exciton_descriptors,&
112 tddfpt_print_nto_analysis,&
113 tddfpt_print_summary
114 USE qs_tddfpt2_restart, ONLY: tddfpt_read_restart,&
115 tddfpt_write_newtonx_output,&
116 tddfpt_write_restart
117 USE qs_tddfpt2_smearing_methods, ONLY: tddfpt_smeared_occupation
118 USE qs_tddfpt2_soc, ONLY: tddfpt_soc
119 USE qs_tddfpt2_stda_types, ONLY: allocate_stda_env,&
120 deallocate_stda_env,&
121 stda_env_type,&
122 stda_init_param
123 USE qs_tddfpt2_stda_utils, ONLY: get_lowdin_mo_coefficients,&
124 stda_init_matrices
125 USE qs_tddfpt2_subgroups, ONLY: tddfpt_sub_env_init,&
126 tddfpt_sub_env_release,&
127 tddfpt_subgroup_env_type
128 USE qs_tddfpt2_types, ONLY: hfxsr_create_work_matrices,&
129 stda_create_work_matrices,&
130 tddfpt_create_work_matrices,&
131 tddfpt_ground_state_mos,&
132 tddfpt_release_work_matrices,&
133 tddfpt_work_matrices
134 USE qs_tddfpt2_utils, ONLY: tddfpt_guess_vectors,&
135 tddfpt_init_mos,&
136 tddfpt_oecorr,&
137 tddfpt_release_ground_state_mos
138 USE rixs_types, ONLY: rixs_env_type,&
139 tddfpt2_valence_type
140 USE string_utilities, ONLY: integer_to_string
141 USE util, ONLY: sort
142 USE xc_write_output, ONLY: xc_write
143#include "./base/base_uses.f90"
144
145 IMPLICIT NONE
146
147 PRIVATE
148
149 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_methods'
150
151 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .false.
152 ! number of first derivative components (3: d/dx, d/dy, d/dz)
153 INTEGER, PARAMETER, PRIVATE :: nderivs = 3
154 INTEGER, PARAMETER, PRIVATE :: maxspins = 2
155
156 PUBLIC :: tddfpt, tddfpt_energies, tddfpt_input
157
158! **************************************************************************************************
159
160CONTAINS
161
162! **************************************************************************************************
163!> \brief Perform TDDFPT calculation. If calc_forces then it also builds the response vector for the
164!> Z-vector method and calculates some contributions to the force
165!> \param qs_env Quickstep environment
166!> \param calc_forces ...
167!> \param rixs_env ...
168!> \par History
169!> * 05.2016 created [Sergey Chulkov]
170!> * 06.2016 refactored to be used with Davidson eigensolver [Sergey Chulkov]
171!> * 03.2017 cleaned and refactored [Sergey Chulkov]
172!> \note Based on the subroutines tddfpt_env_init(), and tddfpt_env_deallocate().
173! **************************************************************************************************
174 SUBROUTINE tddfpt(qs_env, calc_forces, rixs_env)
175 TYPE(qs_environment_type), POINTER :: qs_env
176 LOGICAL, INTENT(IN) :: calc_forces
177 TYPE(rixs_env_type), OPTIONAL, POINTER :: rixs_env
178
179 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt'
180
181 INTEGER :: handle, ispin, istate, log_unit, mult, &
182 my_state, nao, nocc, nspins, &
183 nstate_max, nstates, nvirt, old_state
184 INTEGER, DIMENSION(maxspins) :: nactive
185 LOGICAL :: do_admm, do_exck, do_hfx, do_hfxlr, &
186 do_hfxsr, do_kpoints, do_rixs, do_sf, &
187 do_soc, lmult_tmp, state_change
188 REAL(kind=dp) :: gsmin, gsval, xsval
189 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals, ostrength
190 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
191 TYPE(cell_type), POINTER :: cell
192 TYPE(cp_blacs_env_type), POINTER :: blacs_env
193 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
194 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: my_active, my_mos
195 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: dipole_op_mos_occ, evects, s_evects
196 TYPE(cp_logger_type), POINTER :: logger
197 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_ks_oep, matrix_s, &
198 matrix_s_aux_fit, &
199 matrix_s_aux_fit_vs_orb
200 TYPE(dft_control_type), POINTER :: dft_control
201 TYPE(excited_energy_type), POINTER :: ex_env
202 TYPE(full_kernel_env_type), TARGET :: full_kernel_env, kernel_env_admm_aux
203 TYPE(kernel_env_type) :: kernel_env
204 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_aux_fit
205 TYPE(mp_para_env_type), POINTER :: para_env
206 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
207 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
208 TYPE(qs_scf_env_type), POINTER :: scf_env
209 TYPE(rixs_control_type), POINTER :: rixs_control
210 TYPE(section_vals_type), POINTER :: hfxsr_section, kernel_section, &
211 lri_section, soc_section, &
212 tddfpt_print_section, tddfpt_section, &
213 xc_section
214 TYPE(stda_env_type), TARGET :: stda_kernel
215 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
216 TYPE(tddfpt2_valence_type), POINTER :: valence_state
217 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
218 POINTER :: gs_mos
219 TYPE(tddfpt_subgroup_env_type) :: sub_env
220 TYPE(tddfpt_work_matrices) :: work_matrices
221
222 CALL timeset(routinen, handle)
223
224 NULLIFY (logger)
225 logger => cp_get_default_logger()
226
227 NULLIFY (tddfpt_section, tddfpt_control)
228
229 CALL get_qs_env(qs_env, &
230 dft_control=dft_control, &
231 do_rixs=do_rixs)
232 do_kpoints = dft_control%nimages > 1
233
234 IF (do_rixs) THEN
235 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%RIXS%TDDFPT")
236 NULLIFY (rixs_control, valence_state)
237 rixs_control => dft_control%rixs_control
238 tddfpt_control => rixs_control%tddfpt2_control
239 valence_state => rixs_env%valence_state
240 ELSE
241 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
242 tddfpt_control => dft_control%tddfpt2_control
243 END IF
244
245 ! input section print/xc
246 CALL tddfpt_input(qs_env, tddfpt_section, tddfpt_control, do_hfx, do_admm, do_exck, &
247 do_hfxsr, do_hfxlr, xc_section, tddfpt_print_section, &
248 lri_section, hfxsr_section)
249
250 log_unit = cp_print_key_unit_nr(logger, tddfpt_print_section, "PROGRAM_BANNER", &
251 extension=".tddfptLog")
252
253 tddfpt_control%do_hfx = do_hfx
254 tddfpt_control%do_admm = do_admm
255 tddfpt_control%do_hfxsr = do_hfxsr
256 tddfpt_control%hfxsr_primbas = 0
257 tddfpt_control%hfxsr_re_int = .true.
258 tddfpt_control%do_hfxlr = do_hfxlr
259 tddfpt_control%do_exck = do_exck
260 do_sf = tddfpt_control%spinflip /= no_sf_tddfpt
261 IF (do_sf) CALL cite_reference(hernandez2025)
262 IF (tddfpt_control%do_hfxlr) THEN
263 kernel_section => section_vals_get_subs_vals(tddfpt_section, "XC%HFX_KERNEL%HFXLR")
264 CALL section_vals_val_get(kernel_section, "RCUT", r_val=tddfpt_control%hfxlr_rcut)
265 CALL section_vals_val_get(kernel_section, "SCALE", r_val=tddfpt_control%hfxlr_scale)
266 END IF
267
268 soc_section => section_vals_get_subs_vals(tddfpt_section, "SOC")
269 CALL section_vals_get(soc_section, explicit=do_soc)
270
271 IF (do_soc) THEN
272 ! start with multiplicity that is not specified in input
273 ! so that excited-state gradient is for multiplicity given in input
274 lmult_tmp = tddfpt_control%rks_triplets
275 tddfpt_control%rks_triplets = .NOT. (tddfpt_control%rks_triplets)
276 END IF
277
278 CALL cite_reference(iannuzzi2005)
279 IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
280 CALL cite_reference(grimme2013)
281 CALL cite_reference(grimme2016)
282 END IF
283
284 CALL tddfpt_header(log_unit)
285 CALL kernel_info(log_unit, dft_control, tddfpt_control, xc_section)
286
287 IF (do_kpoints) THEN
288 IF (calc_forces) THEN
289 cpabort("TDDFPT forces are not implemented for k-points")
290 END IF
291 IF (do_rixs) THEN
292 cpabort("RIXS/TDDFPT is not implemented for k-points")
293 END IF
294 IF (do_soc) THEN
295 cpabort("TDDFPT-SOC is not implemented for k-points")
296 END IF
297 CALL tddfpt_kpoint_independent_particle(qs_env, logger, tddfpt_control)
298 CALL cp_print_key_finished_output(log_unit, &
299 logger, &
300 tddfpt_print_section, &
301 "PROGRAM_BANNER")
302 CALL timestop(handle)
303 RETURN
304 END IF
305
306 CALL get_qs_env(qs_env, &
307 blacs_env=blacs_env, &
308 cell=cell, &
309 matrix_ks=matrix_ks, &
310 matrix_s=matrix_s, &
311 mos=mos, &
312 scf_env=scf_env)
313
314 ! obtain occupied and virtual (unoccupied) ground-state Kohn-Sham orbitals
315 NULLIFY (gs_mos)
316 CALL tddfpt_init_mos(qs_env, gs_mos, log_unit)
317
318 ! obtain smeared occupation numbers
319 IF (tddfpt_control%do_smearing) THEN
320 CALL tddfpt_smeared_occupation(qs_env, gs_mos, log_unit)
321 END IF
322
323 ! obtain corrected KS-matrix
324 CALL tddfpt_oecorr(qs_env, gs_mos, matrix_ks_oep)
325
326 IF ((tddfpt_control%do_lrigpw) .AND. &
327 (tddfpt_control%kernel /= tddfpt_kernel_full)) THEN
328 CALL cp_abort(__location__, "LRI only implemented for full kernel")
329 END IF
330
331 IF (ASSOCIATED(matrix_ks_oep)) matrix_ks => matrix_ks_oep
332
333 ! determine active orbitals
334 ! default is all occupied MOs
335 CALL init_res_method(qs_env, gs_mos, tddfpt_control, tddfpt_section, log_unit)
336
337 ! components of the dipole operator
338 CALL tddfpt_dipole_operator(dipole_op_mos_occ, &
339 tddfpt_control, &
340 gs_mos, &
341 qs_env)
342
343 nspins = SIZE(gs_mos)
344 ! multiplicity of molecular system
345 IF (nspins > 1) THEN
346 mult = abs(SIZE(gs_mos(1)%evals_occ) - SIZE(gs_mos(2)%evals_occ)) + 1
347 IF (mult > 2) THEN
348 CALL cp_warn(__location__, "There is a convergence issue for multiplicity >= 3")
349 END IF
350 ELSE
351 IF (tddfpt_control%rks_triplets) THEN
352 mult = 3
353 ELSE
354 mult = 1
355 END IF
356 END IF
357
358 ! split mpi communicator
359 ALLOCATE (my_mos(nspins), my_active(nspins))
360 DO ispin = 1, nspins
361 my_mos(ispin) = gs_mos(ispin)%mos_occ
362 my_active(ispin) = gs_mos(ispin)%mos_active
363 END DO
364 CALL tddfpt_sub_env_init(sub_env, qs_env, &
365 mos_occ=my_mos(:), mos_active=my_active(:), &
366 kernel=tddfpt_control%kernel)
367 DEALLOCATE (my_mos, my_active)
368
369 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
370 ! create environment for Full Kernel
371 IF (dft_control%qs_control%xtb) THEN
372 cpabort("TDDFPT: xTB only works with sTDA Kernel")
373 END IF
374
375 IF (tddfpt_control%do_hfxsr) THEN
376 kernel_section => section_vals_get_subs_vals(tddfpt_section, "XC%HFX_KERNEL")
377 CALL section_vals_val_get(kernel_section, "HFXSR_PRIMBAS", &
378 i_val=tddfpt_control%hfxsr_primbas)
379 ! basis set
380 CALL create_minbas_set(qs_env, log_unit, basis_type="TDA_HFX", &
381 primitive=tddfpt_control%hfxsr_primbas)
382 ! admm control
383 ALLOCATE (full_kernel_env%admm_control)
384 full_kernel_env%admm_control%purification_method = do_admm_purify_none
385 full_kernel_env%admm_control%method = do_admm_basis_projection
386 full_kernel_env%admm_control%scaling_model = do_admm_exch_scaling_none
387 full_kernel_env%admm_control%aux_exch_func = do_admm_aux_exch_func_none
388 ! hfx section
389 full_kernel_env%hfxsr_section => hfxsr_section
390 !
391 CALL aux_admm_init(qs_env, mos, full_kernel_env%admm_env, &
392 full_kernel_env%admm_control, "TDA_HFX")
393 CALL get_admm_env(full_kernel_env%admm_env, mos_aux_fit=mos_aux_fit, &
394 matrix_s_aux_fit=matrix_s_aux_fit, &
395 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb)
396 CALL admm_fit_mo_coeffs(full_kernel_env%admm_env, matrix_s_aux_fit, &
397 matrix_s_aux_fit_vs_orb, mos, mos_aux_fit, .true.)
398 ! x_data
399 CALL get_qs_env(qs_env, cell=cell, atomic_kind_set=atomic_kind_set, &
400 qs_kind_set=qs_kind_set, particle_set=particle_set, &
401 para_env=para_env)
402 CALL hfx_create(full_kernel_env%x_data, para_env, hfxsr_section, atomic_kind_set, &
403 qs_kind_set, particle_set, dft_control, cell, orb_basis="TDA_HFX")
404 END IF
405
406 ! allocate pools and work matrices
407 nstates = tddfpt_control%nstates
408 !! Too many states can lead to Problems
409 !! You should be warned if there are more states
410 !! than occ-virt Combinations!!
411 CALL cp_fm_get_info(gs_mos(1)%mos_occ, ncol_global=nocc)
412 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
413 CALL cp_fm_get_info(gs_mos(1)%mos_virt, ncol_global=nvirt)
414 ELSE
415 CALL cp_fm_get_info(gs_mos(2)%mos_virt, ncol_global=nvirt)
416 END IF
417 nstate_max = nocc*nvirt
418 IF (nstates > nstate_max) THEN
419 cpwarn("NUMBER OF EXCITED STATES COULD LEAD TO PROBLEMS!")
420 cpwarn("Experimental: CHANGED NSTATES TO ITS MAXIMUM VALUE!")
421 nstates = nstate_max
422 tddfpt_control%nstates = nstate_max
423 END IF
424 CALL tddfpt_create_work_matrices(work_matrices, gs_mos, nstates, &
425 do_hfx, do_admm, do_hfxlr, do_exck, do_sf, qs_env, sub_env)
426
427 ! create full_kernel and admm_kernel within tddfpt_energies
428 kernel_env%full_kernel => full_kernel_env
429 kernel_env%admm_kernel => kernel_env_admm_aux
430 NULLIFY (kernel_env%stda_kernel)
431 IF (do_hfxsr) THEN
432 ! work matrices for SR HFX
433 CALL hfxsr_create_work_matrices(work_matrices, qs_env, full_kernel_env%admm_env)
434 END IF
435 IF (do_hfxlr) THEN
436 ! calculate S_half and Lowdin MO coefficients
437 CALL get_lowdin_mo_coefficients(qs_env, sub_env, work_matrices)
438 END IF
439 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
440 ! setup for kernel_stda outside tddfpt_energies
441 CALL cp_fm_get_info(gs_mos(1)%mos_occ, nrow_global=nao)
442 nactive = tddfpt_control%nactive
443 CALL allocate_stda_env(qs_env, stda_kernel, nao, nactive)
444 ! sTDA parameters
445 CALL stda_init_param(qs_env, stda_kernel, tddfpt_control%stda_control)
446 ! allocate pools and work matrices
447 nstates = tddfpt_control%nstates
448 CALL stda_create_work_matrices(work_matrices, gs_mos, nstates, qs_env, sub_env)
449 !
450 CALL stda_init_matrices(qs_env, stda_kernel, sub_env, &
451 work_matrices, tddfpt_control)
452 !
453 kernel_env%stda_kernel => stda_kernel
454 NULLIFY (kernel_env%full_kernel)
455 NULLIFY (kernel_env%admm_kernel)
456 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_none) THEN
457 ! allocate pools and work matrices
458 nstates = tddfpt_control%nstates
459 CALL stda_create_work_matrices(work_matrices, gs_mos, nstates, qs_env, sub_env)
460 NULLIFY (kernel_env%full_kernel)
461 NULLIFY (kernel_env%admm_kernel)
462 NULLIFY (kernel_env%stda_kernel)
463 END IF
464
465 IF (do_sf) THEN
466 ! only alpha -> beta excitations are considered in spin-flip TDDFT
467 ALLOCATE (evects(1, nstates))
468 ELSE
469 ALLOCATE (evects(nspins, nstates))
470 END IF
471 ALLOCATE (evals(nstates))
472 ALLOCATE (s_evects(SIZE(evects, 1), nstates))
473
474 DO istate = 1, nstates
475 DO ispin = 1, SIZE(evects, 1)
476 CALL fm_pool_create_fm( &
477 work_matrices%fm_pool_ao_mo_active(ispin)%pool, &
478 s_evects(ispin, istate))
479 END DO
480 END DO
481
482 IF (.NOT. do_soc) THEN
483 ! compute tddfpt excitation energies of multiplicity mult
484 CALL tddfpt_energies(qs_env, nstates, nspins, work_matrices, &
485 tddfpt_control, logger, tddfpt_print_section, evects, evals, &
486 gs_mos, tddfpt_section, s_evects, matrix_s, kernel_env, matrix_ks, &
487 sub_env, ostrength, dipole_op_mos_occ, mult, xc_section, full_kernel_env, &
488 kernel_env_admm_aux)
489 ELSE
490 CALL tddfpt_soc_energies(qs_env, nstates, work_matrices, &
491 tddfpt_control, logger, tddfpt_print_section, &
492 evects, evals, ostrength, &
493 gs_mos, tddfpt_section, s_evects, matrix_s, kernel_env, matrix_ks, &
494 sub_env, dipole_op_mos_occ, lmult_tmp, xc_section, full_kernel_env, &
495 kernel_env_admm_aux)
496 END IF
497
498 !print forces for selected states
499 IF (calc_forces) THEN
500 CALL tddfpt_print_forces(qs_env, evects, evals, ostrength, &
501 tddfpt_print_section, gs_mos, &
502 kernel_env, sub_env, work_matrices)
503 END IF
504
505 ! excited state potential energy surface
506 IF (qs_env%excited_state) THEN
507 IF (sub_env%is_split) THEN
508 CALL cp_abort(__location__, &
509 "Excited state forces not possible when states"// &
510 " are distributed to different CPU pools.")
511 END IF
512 ! for gradients unshifted KS matrix
513 IF (ASSOCIATED(matrix_ks_oep)) CALL get_qs_env(qs_env, matrix_ks=matrix_ks)
514 CALL get_qs_env(qs_env, exstate_env=ex_env)
515 state_change = .false.
516 IF (ex_env%state > 0) THEN
517 my_state = ex_env%state
518 ELSE IF (ex_env%state < 0) THEN
519 ! state following
520 ALLOCATE (my_mos(nspins))
521 DO ispin = 1, nspins
522 my_mos(ispin) = gs_mos(ispin)%mos_occ
523 END DO
524 my_state = abs(ex_env%state)
525 CALL assign_state(qs_env, matrix_s, evects, my_mos, ex_env%wfn_history, my_state)
526 DEALLOCATE (my_mos)
527 IF (my_state /= abs(ex_env%state)) THEN
528 state_change = .true.
529 old_state = abs(ex_env%state)
530 END IF
531 ex_env%state = -my_state
532 ELSE
533 CALL cp_warn(__location__, &
534 "Active excited state not assigned. Use the first state.")
535 my_state = 1
536 END IF
537 cpassert(my_state > 0)
538 IF (my_state > nstates) THEN
539 CALL cp_warn(__location__, &
540 "There were not enough excited states calculated.")
541 cpabort("excited state potential energy surface")
542 END IF
543 !
544 ! energy
545 ex_env%evalue = evals(my_state)
546 ! excitation vector
547 CALL cp_fm_release(ex_env%evect)
548 ALLOCATE (ex_env%evect(SIZE(evects, 1)))
549 DO ispin = 1, SIZE(evects, 1)
550 CALL cp_fm_get_info(matrix=evects(ispin, 1), &
551 matrix_struct=matrix_struct)
552 CALL cp_fm_create(ex_env%evect(ispin), matrix_struct)
553 CALL cp_fm_to_fm(evects(ispin, my_state), ex_env%evect(ispin))
554 END DO
555
556 IF (log_unit > 0) THEN
557 gsval = ex_env%wfn_history%gsval
558 gsmin = ex_env%wfn_history%gsmin
559 xsval = ex_env%wfn_history%xsval
560 WRITE (log_unit, "(1X,A,T40,F10.6,A,T62,F10.6,A)") "Ground state orbital alignment:", &
561 gsmin, "[MinVal]", gsval, "[Average]"
562 WRITE (log_unit, "(1X,A,T71,F10.6)") "Excitation vector alignment:", xsval
563 IF (state_change) THEN
564 WRITE (log_unit, "(1X,A,I5,T60,A14,T76,I5)") &
565 "Target state has been changed from state ", &
566 old_state, " to new state ", my_state
567 END IF
568 WRITE (log_unit, "(1X,A,I4,A,F12.5,A)") "Calculate properties for state:", &
569 my_state, " with excitation energy ", ex_env%evalue*evolt, " eV"
570 END IF
571
572 ! Calculate response vector
573 IF (calc_forces) THEN
574 CALL tddfpt_forces_main(qs_env, gs_mos, ex_env, kernel_env, &
575 sub_env, work_matrices)
576 END IF
577 END IF
578
579 ! share evals, evects and mo_coefs with rixs
580 IF (do_rixs) THEN
581 ! copy evals
582 valence_state%nstates = nstates
583 ALLOCATE (valence_state%evals(SIZE(evals)))
584 valence_state%evals(:) = evals(:)
585
586 ALLOCATE (valence_state%evects(nspins, nstates))
587 ALLOCATE (valence_state%mos_active(nspins))
588 DO ispin = 1, nspins
589 ! copy evects
590 DO istate = 1, nstates
591 CALL cp_fm_get_info(matrix=evects(ispin, istate), &
592 matrix_struct=matrix_struct)
593 CALL cp_fm_create(valence_state%evects(ispin, istate), matrix_struct)
594 CALL cp_fm_to_fm(evects(ispin, istate), valence_state%evects(ispin, istate))
595 END DO
596 ! copy mos_occ
597 CALL cp_fm_get_info(matrix=gs_mos(ispin)%mos_active, &
598 matrix_struct=matrix_struct)
599 CALL cp_fm_create(valence_state%mos_active(ispin), matrix_struct)
600 CALL cp_fm_to_fm(gs_mos(ispin)%mos_active, valence_state%mos_active(ispin))
601 END DO
602 END IF
603
604 ! clean up
605 CALL cp_fm_release(evects)
606 CALL cp_fm_release(s_evects)
607
608 CALL cp_print_key_finished_output(log_unit, &
609 logger, &
610 tddfpt_print_section, &
611 "PROGRAM_BANNER")
612
613 DEALLOCATE (evals, ostrength)
614
615 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
616 IF (do_admm) CALL release_kernel_env(kernel_env%admm_kernel)
617 IF (tddfpt_control%do_lrigpw) THEN
618 CALL lri_env_release(kernel_env%full_kernel%lri_env)
619 DEALLOCATE (kernel_env%full_kernel%lri_env)
620 CALL lri_density_release(kernel_env%full_kernel%lri_density)
621 DEALLOCATE (kernel_env%full_kernel%lri_density)
622 END IF
623 CALL release_kernel_env(kernel_env%full_kernel)
624 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
625 CALL deallocate_stda_env(stda_kernel)
626 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_none) THEN
627 !
628 ELSE
629 cpabort('Unknown kernel type')
630 END IF
631 CALL tddfpt_release_work_matrices(work_matrices, sub_env)
632 CALL tddfpt_sub_env_release(sub_env)
633
634 CALL cp_fm_release(dipole_op_mos_occ)
635
636 DO ispin = nspins, 1, -1
637 CALL tddfpt_release_ground_state_mos(gs_mos(ispin))
638 END DO
639 DEALLOCATE (gs_mos)
640
641 IF (ASSOCIATED(matrix_ks_oep)) THEN
642 CALL dbcsr_deallocate_matrix_set(matrix_ks_oep)
643 END IF
644
645 CALL timestop(handle)
646
647 END SUBROUTINE tddfpt
648
649! **************************************************************************************************
650!> \brief TDDFPT input
651!> \param qs_env Quickstep environment
652!> \param tddfpt_section ...
653!> \param tddfpt_control ...
654!> \param do_hfx ...
655!> \param do_admm ...
656!> \param do_exck ...
657!> \param do_hfxsr ...
658!> \param do_hfxlr ...
659!> \param xc_section ...
660!> \param tddfpt_print_section ...
661!> \param lri_section ...
662!> \param hfxsr_section ...
663! **************************************************************************************************
664 SUBROUTINE tddfpt_input(qs_env, tddfpt_section, tddfpt_control, do_hfx, do_admm, do_exck, &
665 do_hfxsr, do_hfxlr, xc_section, tddfpt_print_section, lri_section, &
666 hfxsr_section)
667 TYPE(qs_environment_type), POINTER :: qs_env
668 TYPE(section_vals_type), POINTER :: tddfpt_section
669 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
670 LOGICAL, INTENT(INOUT) :: do_hfx, do_admm, do_exck, do_hfxsr, &
671 do_hfxlr
672 TYPE(section_vals_type), POINTER :: xc_section, tddfpt_print_section, &
673 lri_section, hfxsr_section
674
675 CHARACTER(len=20) :: nstates_str
676 LOGICAL :: exar, exf, exgcp, exhf, exhfxk, exk, &
677 explicit, explicit_root, expot, exvdw, &
678 exwfn, found, same_hfx, use_real_wfn
679 REAL(kind=dp) :: c_hf
680 TYPE(dft_control_type), POINTER :: dft_control
681 TYPE(kpoint_type), POINTER :: kpoints
682 TYPE(section_vals_type), POINTER :: hfx_section, hfx_section_gs, input, &
683 print_sub, xc_root, xc_sub
684
685 NULLIFY (dft_control, input, kpoints)
686 CALL get_qs_env(qs_env, dft_control=dft_control, input=input, kpoints=kpoints)
687
688 IF (dft_control%nimages > 1) THEN
689 IF (tddfpt_control%kernel /= tddfpt_kernel_none) THEN
690 cpabort("TDDFPT with k-points currently supports only KERNEL NONE")
691 END IF
692 CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
693 IF (use_real_wfn) THEN
694 cpabort("K-point TDDFPT requires complex wavefunctions")
695 END IF
696 IF (tddfpt_control%spinflip /= no_sf_tddfpt) THEN
697 cpabort("Spin-flip TDDFPT is not implemented for k-points")
698 END IF
699 IF (tddfpt_control%do_smearing) THEN
700 cpabort("Smeared-occupation TDDFPT is not implemented for k-points")
701 END IF
702 IF (tddfpt_control%oe_corr /= oe_none) THEN
703 cpabort("Orbital-energy-corrected TDDFPT is not implemented for k-points")
704 END IF
705 IF (tddfpt_control%dipole_form /= 0 .AND. &
706 tddfpt_control%dipole_form /= tddfpt_dipole_velocity .AND. &
707 tddfpt_control%dipole_form /= tddfpt_dipole_scf_moment) THEN
708 cpabort("K-point TDDFPT supports only velocity-form or SCF_MOMENT transition dipoles")
709 END IF
710 END IF
711
712 IF (tddfpt_control%nstates <= 0) THEN
713 CALL integer_to_string(tddfpt_control%nstates, nstates_str)
714 CALL cp_warn(__location__, "TDDFPT calculation was requested for "// &
715 trim(nstates_str)//" excited states: nothing to do.")
716 RETURN
717 END IF
718
719 NULLIFY (tddfpt_print_section)
720 tddfpt_print_section => section_vals_get_subs_vals(tddfpt_section, "PRINT")
721
722 IF (dft_control%nimages > 1) THEN
723 IF (tddfpt_control%do_exciton_descriptors .OR. &
724 tddfpt_control%do_directional_exciton_descriptors) THEN
725 cpabort("Exciton descriptors are not implemented for k-point TDDFPT")
726 END IF
727 print_sub => section_vals_get_subs_vals(tddfpt_print_section, "NTO_ANALYSIS")
728 CALL section_vals_get(print_sub, explicit=explicit)
729 IF (explicit) cpabort("NTO analysis is not implemented for k-point TDDFPT")
730 print_sub => section_vals_get_subs_vals(tddfpt_print_section, "NAMD_PRINT")
731 CALL section_vals_get(print_sub, explicit=explicit)
732 IF (explicit) cpabort("NAMD_PRINT is not implemented for k-point TDDFPT")
733 END IF
734
735 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
736 NULLIFY (xc_root)
737 xc_root => section_vals_get_subs_vals(tddfpt_section, "XC")
738 CALL section_vals_get(xc_root, explicit=explicit_root)
739 NULLIFY (xc_section)
740 IF (explicit_root) THEN
741 ! No ADIABATIC_RESCALING option possible
742 NULLIFY (xc_sub)
743 xc_sub => section_vals_get_subs_vals(xc_root, "ADIABATIC_RESCALING")
744 CALL section_vals_get(xc_sub, explicit=exar)
745 IF (exar) THEN
746 CALL cp_warn(__location__, "TDDFPT Kernel with ADIABATIC_RESCALING not possible.")
747 cpabort("TDDFPT Input")
748 END IF
749 ! No GCP_POTENTIAL option possible
750 NULLIFY (xc_sub)
751 xc_sub => section_vals_get_subs_vals(xc_root, "GCP_POTENTIAL")
752 CALL section_vals_get(xc_sub, explicit=exgcp)
753 IF (exgcp) THEN
754 CALL cp_warn(__location__, "TDDFPT Kernel with GCP_POTENTIAL not possible.")
755 cpabort("TDDFPT Input")
756 END IF
757 ! No VDW_POTENTIAL option possible
758 NULLIFY (xc_sub)
759 xc_sub => section_vals_get_subs_vals(xc_root, "VDW_POTENTIAL")
760 CALL section_vals_get(xc_sub, explicit=exvdw)
761 IF (exvdw) THEN
762 CALL cp_warn(__location__, "TDDFPT Kernel with VDW_POTENTIAL not possible.")
763 cpabort("TDDFPT Input")
764 END IF
765 ! No WF_CORRELATION option possible
766 NULLIFY (xc_sub)
767 xc_sub => section_vals_get_subs_vals(xc_root, "WF_CORRELATION")
768 CALL section_vals_get(xc_sub, explicit=exwfn)
769 IF (exwfn) THEN
770 CALL cp_warn(__location__, "TDDFPT Kernel with WF_CORRELATION not possible.")
771 cpabort("TDDFPT Input")
772 END IF
773 ! No XC_POTENTIAL option possible
774 NULLIFY (xc_sub)
775 xc_sub => section_vals_get_subs_vals(xc_root, "XC_POTENTIAL")
776 CALL section_vals_get(xc_sub, explicit=expot)
777 IF (expot) THEN
778 CALL cp_warn(__location__, "TDDFPT Kernel with XC_POTENTIAL not possible.")
779 cpabort("TDDFPT Input")
780 END IF
781 !
782 NULLIFY (xc_sub)
783 xc_sub => section_vals_get_subs_vals(xc_root, "XC_FUNCTIONAL")
784 CALL section_vals_get(xc_sub, explicit=exf)
785 NULLIFY (xc_sub)
786 xc_sub => section_vals_get_subs_vals(xc_root, "XC_KERNEL")
787 CALL section_vals_get(xc_sub, explicit=exk)
788 IF ((exf .AND. exk) .OR. .NOT. (exf .OR. exk)) THEN
789 CALL cp_warn(__location__, "TDDFPT Kernel needs XC_FUNCTIONAL or XC_KERNEL section.")
790 cpabort("TDDFPT Input")
791 END IF
792 NULLIFY (xc_sub)
793 xc_sub => section_vals_get_subs_vals(xc_root, "HF")
794 CALL section_vals_get(xc_sub, explicit=exhf)
795 NULLIFY (xc_sub)
796 xc_sub => section_vals_get_subs_vals(xc_root, "HFX_KERNEL")
797 CALL section_vals_get(xc_sub, explicit=exhfxk)
798 !
799 xc_section => xc_root
800 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
801 CALL section_vals_get(hfx_section, explicit=do_hfx)
802 IF (do_hfx) THEN
803 CALL section_vals_val_get(hfx_section, "FRACTION", r_val=c_hf)
804 do_hfx = (c_hf /= 0.0_dp)
805 END IF
806 !TDDFPT only works if the kernel has the same HF section as the DFT%XC one
807 IF (do_hfx) THEN
808 hfx_section_gs => section_vals_get_subs_vals(input, "DFT%XC%HF")
809 CALL compare_hfx_sections(hfx_section, hfx_section_gs, same_hfx)
810 IF (.NOT. same_hfx) THEN
811 cpabort("TDDFPT Kernel must use the same HF section as DFT%XC or no HF at all.")
812 END IF
813 END IF
814
815 do_admm = do_hfx .AND. dft_control%do_admm
816 IF (do_admm) THEN
817 ! 'admm_env%xc_section_primary' and 'admm_env%xc_section_aux' need to be redefined
818 CALL cp_abort(__location__, &
819 "ADMM is not implemented for a TDDFT kernel XC-functional which is different from "// &
820 "the one used for the ground-state calculation. A ground-state 'admm_env' cannot be reused.")
821 END IF
822 ! SET HFX_KERNEL and/or XC_KERNEL
823 IF (exk) THEN
824 do_exck = .true.
825 ELSE
826 do_exck = .false.
827 END IF
828 IF (exhfxk) THEN
829 xc_sub => section_vals_get_subs_vals(xc_root, "HFX_KERNEL")
830 CALL section_vals_val_get(xc_sub, "DO_HFXSR", l_val=do_hfxsr)
831 xc_sub => section_vals_get_subs_vals(xc_root, "HFX_KERNEL%HFXLR")
832 CALL section_vals_get(xc_sub, explicit=do_hfxlr)
833 ELSE
834 do_hfxsr = .false.
835 do_hfxlr = .false.
836 END IF
837 ELSE
838 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
839 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
840 CALL section_vals_get(hfx_section, explicit=do_hfx)
841 IF (do_hfx) THEN
842 CALL section_vals_val_get(hfx_section, "FRACTION", r_val=c_hf)
843 do_hfx = (c_hf /= 0.0_dp)
844 END IF
845 do_admm = do_hfx .AND. dft_control%do_admm
846 do_exck = .false.
847 do_hfxsr = .false.
848 do_hfxlr = .false.
849 END IF
850 ELSE
851 do_hfx = .false.
852 do_admm = .false.
853 do_exck = .false.
854 do_hfxsr = .false.
855 do_hfxlr = .false.
856 END IF
857
858 ! reset rks_triplets if UKS is in use
859 IF (tddfpt_control%rks_triplets .AND. dft_control%nspins > 1) THEN
860 tddfpt_control%rks_triplets = .false.
861 CALL cp_warn(__location__, "Keyword RKS_TRIPLETS has been ignored for spin-polarised calculations")
862 END IF
863
864 ! lri input
865 IF (tddfpt_control%do_lrigpw) THEN
866 lri_section => section_vals_get_subs_vals(tddfpt_section, "LRIGPW")
867 END IF
868
869 ! set defaults for short range HFX
870 NULLIFY (hfxsr_section)
871 IF (do_hfxsr) THEN
872 hfxsr_section => section_vals_get_subs_vals(tddfpt_section, "XC%HFX_KERNEL%HF")
873 CALL section_vals_get(hfxsr_section, explicit=found)
874 IF (.NOT. found) THEN
875 cpabort("HFXSR option needs &HF section defined")
876 END IF
877 CALL section_vals_val_get(hfxsr_section, "INTERACTION_POTENTIAL%POTENTIAL_TYPE", explicit=found)
878 IF (.NOT. found) THEN
879 CALL section_vals_val_set(hfxsr_section, "INTERACTION_POTENTIAL%POTENTIAL_TYPE", &
880 i_val=do_potential_truncated)
881 END IF
882 CALL section_vals_val_get(hfxsr_section, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", explicit=found)
883 IF (.NOT. found) THEN
884 CALL section_vals_val_set(hfxsr_section, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", r_val=7.5589_dp)
885 END IF
886 CALL section_vals_val_get(hfxsr_section, "RI%_SECTION_PARAMETERS_", l_val=found)
887 IF (found) THEN
888 CALL cp_abort(__location__, "Short range TDA kernel with RI not possible")
889 END IF
890 END IF
891
892 END SUBROUTINE tddfpt_input
893
894! **************************************************************************************************
895!> \brief ...
896!> \param log_unit ...
897!> \param dft_control ...
898!> \param tddfpt_control ...
899!> \param xc_section ...
900! **************************************************************************************************
901 SUBROUTINE kernel_info(log_unit, dft_control, tddfpt_control, xc_section)
902 INTEGER, INTENT(IN) :: log_unit
903 TYPE(dft_control_type), POINTER :: dft_control
904 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
905 TYPE(section_vals_type), POINTER :: xc_section
906
907 CHARACTER(LEN=4) :: ktype
908 LOGICAL :: lsd
909
910 lsd = (dft_control%nspins > 1)
911 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
912 ktype = "FULL"
913 IF (log_unit > 0) THEN
914 WRITE (log_unit, "(T2,A,T77,A4)") "KERNEL|", trim(ktype)
915 CALL xc_write(log_unit, xc_section, lsd)
916 IF (tddfpt_control%do_hfx) THEN
917 IF (tddfpt_control%do_admm) THEN
918 WRITE (log_unit, "(T2,A,T62,A19)") "KERNEL|", "ADMM Exact Exchange"
919 IF (tddfpt_control%admm_xc_correction) THEN
920 WRITE (log_unit, "(T2,A,T60,A21)") "KERNEL|", "Apply ADMM Kernel XC Correction"
921 END IF
922 IF (tddfpt_control%admm_symm) THEN
923 WRITE (log_unit, "(T2,A,T60,A21)") "KERNEL|", "Symmetric ADMM Kernel"
924 END IF
925 ELSE
926 WRITE (log_unit, "(T2,A,T67,A14)") "KERNEL|", "Exact Exchange"
927 END IF
928 END IF
929 IF (tddfpt_control%do_hfxsr) THEN
930 WRITE (log_unit, "(T2,A,T43,A38)") "KERNEL|", "Short range HFX approximation"
931 END IF
932 IF (tddfpt_control%do_hfxlr) THEN
933 WRITE (log_unit, "(T2,A,T43,A38)") "KERNEL|", "Long range HFX approximation"
934 END IF
935 IF (tddfpt_control%do_lrigpw) THEN
936 WRITE (log_unit, "(T2,A,T42,A39)") "KERNEL|", "LRI approximation of transition density"
937 END IF
938 END IF
939 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
940 ktype = "sTDA"
941 IF (log_unit > 0) THEN
942 WRITE (log_unit, "(T2,A,T77,A4)") "KERNEL|", trim(ktype)
943 IF (tddfpt_control%stda_control%do_ewald) THEN
944 WRITE (log_unit, "(T2,A,T78,A3)") "KERNEL| Coulomb term uses Ewald summation"
945 ELSE
946 WRITE (log_unit, "(T2,A,T78,A3)") "KERNEL| Coulomb term uses direct summation (MIC)"
947 END IF
948 IF (tddfpt_control%stda_control%do_exchange) THEN
949 WRITE (log_unit, "(T2,A,T78,A3)") "KERNEL| Exact exchange term", "YES"
950 WRITE (log_unit, "(T2,A,T71,F10.3)") "KERNEL| Short range HFX fraction:", &
951 tddfpt_control%stda_control%hfx_fraction
952 ELSE
953 WRITE (log_unit, "(T2,A,T79,A2)") "KERNEL| Exact exchange term", "NO"
954 END IF
955 WRITE (log_unit, "(T2,A,T66,E15.3)") "KERNEL| Transition density filter", &
956 tddfpt_control%stda_control%eps_td_filter
957 END IF
958 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_none) THEN
959 ktype = "NONE"
960 IF (log_unit > 0) THEN
961 WRITE (log_unit, "(T2,A,T77,A4)") "KERNEL|", trim(ktype)
962 END IF
963 ELSE
964 !CPABORT("Unknown kernel")
965 END IF
966 !
967 IF (log_unit > 0) THEN
968 IF (tddfpt_control%rks_triplets) THEN
969 WRITE (log_unit, "(T2,A,T74,A7)") "KERNEL| Spin symmetry of excitations", "Triplet"
970 ELSE IF (lsd) THEN
971 ! Spin-conserving excitations where requested
972 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
973 WRITE (log_unit, "(T2,A,T69,A12)") "KERNEL| Spin symmetry of excitations", "Unrestricted"
974 ! Spin-flip excitations with collinear exchange-correlation kernel requested
975 ELSE IF (tddfpt_control%spinflip == tddfpt_sf_col) THEN
976 WRITE (log_unit, "(T2,A,T72,A9)") "KERNEL| Spin flip", "Collinear"
977 ! Spin-flip excitations with noncollinear exchange-correlation kernel requested
978 ELSE IF (tddfpt_control%spinflip == tddfpt_sf_noncol) THEN
979 WRITE (log_unit, "(T2,A,T69,A12)") "KERNEL| Spin flip", "Noncollinear"
980 END IF
981 ELSE
982 WRITE (log_unit, "(T2,A,T74,A7)") "KERNEL| Spin symmetry of excitations", "Singlet"
983 END IF
984 WRITE (log_unit, "(T2,A,T73,I8)") "TDDFPT| Number of states calculated", tddfpt_control%nstates
985 WRITE (log_unit, "(T2,A,T73,I8)") "TDDFPT| Number of Davidson iterations", tddfpt_control%niters
986 WRITE (log_unit, "(T2,A,T66,E15.3)") "TDDFPT| Davidson iteration convergence", tddfpt_control%conv
987 WRITE (log_unit, "(T2,A,T73,I8)") "TDDFPT| Max. number of Krylov space vectors", tddfpt_control%nkvs
988 END IF
989
990 END SUBROUTINE kernel_info
991
992! **************************************************************************************************
993!> \brief Print independent-particle vertical transitions for k-point calculations.
994!> \param qs_env ...
995!> \param logger ...
996!> \param tddfpt_control ...
997! **************************************************************************************************
998 SUBROUTINE tddfpt_kpoint_independent_particle(qs_env, logger, tddfpt_control)
999 TYPE(qs_environment_type), POINTER :: qs_env
1000 TYPE(cp_logger_type), POINTER :: logger
1001 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1002
1003 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_kpoint_independent_particle'
1004
1005 COMPLEX(KIND=dp), ALLOCATABLE, &
1006 DIMENSION(:, :, :, :, :) :: kpoint_dipole
1007 INTEGER :: handle, ideriv, ikp, ikp_local, iocc, ispin, istate, itrans, ivirt, log_unit, &
1008 nao, nkp, nkp_local, nspins, nstates, ntrans_kpoint, ntrans_spin, ntrans_total, &
1009 spin_offset, trans_index
1010 INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
1011 INTEGER, DIMENSION(2) :: kp_range
1012 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
1013 INTEGER, DIMENSION(maxspins) :: homo_spin, nao_spin, nmo_spin, nvirt_spin
1014 LOGICAL :: my_kpgrp, use_scf_moment_dipoles
1015 REAL(kind=dp) :: checksum, dipole_im, dipole_re, fsum, &
1016 gap, oscillator_factor, spin_factor
1017 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues_kp, evals, &
1018 oscillator_strength, transition_energy
1019 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: transition_dipole_im, &
1020 transition_dipole_re
1021 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues, wkp
1022 REAL(kind=dp), DIMENSION(nderivs) :: transition_dipole_abs
1023 TYPE(cp_blacs_env_type), POINTER :: blacs_env, blacs_env_all
1024 TYPE(cp_fm_struct_type), POINTER :: fm_struct, moment_struct
1025 TYPE(cp_fm_type) :: fm_dummy, fm_tmp, mo_coeff_im_global, &
1026 mo_coeff_re_global, moment_im, &
1027 moment_re
1028 TYPE(cp_fm_type), POINTER :: mo_coeff_im, mo_coeff_re
1029 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: overlap_deriv
1030 TYPE(dbcsr_type), POINTER :: cmatrix, rmatrix
1031 TYPE(dft_control_type), POINTER :: dft_control
1032 TYPE(kpoint_env_p_type), DIMENSION(:), POINTER :: kp_env
1033 TYPE(kpoint_env_type), POINTER :: kp
1034 TYPE(kpoint_type), POINTER :: kpoints
1035 TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos_kp
1036 TYPE(mp_para_env_type), POINTER :: para_env, para_env_inter_kp, para_env_kp
1037 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1038 POINTER :: sab_kp, sab_orb
1039 TYPE(qs_ks_env_type), POINTER :: ks_env
1040
1041 CALL timeset(routinen, handle)
1042
1043 NULLIFY (blacs_env, blacs_env_all, cell_to_index, cmatrix, dft_control, eigenvalues, &
1044 fm_struct, kp, kp_env, kpoints, ks_env, mo_coeff_im, mo_coeff_re, &
1045 moment_struct, mos_kp, overlap_deriv, para_env, para_env_inter_kp, para_env_kp, &
1046 rmatrix, sab_kp, sab_orb, wkp)
1047 CALL get_qs_env(qs_env, dft_control=dft_control, kpoints=kpoints, ks_env=ks_env, &
1048 sab_orb=sab_orb)
1049 cpassert(ASSOCIATED(kpoints))
1050
1051 CALL get_kpoint_info(kpoints, nkp=nkp, kp_range=kp_range, kp_env=kp_env, &
1052 para_env=para_env, blacs_env_all=blacs_env_all, &
1053 para_env_inter_kp=para_env_inter_kp, para_env_kp=para_env_kp, &
1054 blacs_env=blacs_env, wkp=wkp, cell_to_index=cell_to_index, &
1055 sab_nl=sab_kp)
1056 cpassert(ASSOCIATED(para_env))
1057 cpassert(ASSOCIATED(para_env_inter_kp))
1058 cpassert(ASSOCIATED(para_env_kp))
1059 cpassert(ASSOCIATED(blacs_env_all))
1060 cpassert(ASSOCIATED(blacs_env))
1061 cpassert(ASSOCIATED(kp_env))
1062 cpassert(ASSOCIATED(ks_env))
1063 cpassert(ASSOCIATED(sab_orb))
1064 cpassert(ASSOCIATED(sab_kp))
1065 cpassert(ASSOCIATED(cell_to_index))
1066
1067 nspins = dft_control%nspins
1068 nmo_spin = 0
1069 homo_spin = 0
1070 nao_spin = 0
1071 nkp_local = max(0, kp_range(2) - kp_range(1) + 1)
1072 IF (nkp_local > 0) THEN
1073 kp => kp_env(1)%kpoint_env
1074 mos_kp => kp%mos
1075 cpassert(ASSOCIATED(mos_kp))
1076 cpassert(SIZE(mos_kp, 2) == nspins)
1077 DO ispin = 1, nspins
1078 CALL get_mo_set(mos_kp(1, ispin), nmo=nmo_spin(ispin), homo=homo_spin(ispin), &
1079 nao=nao_spin(ispin))
1080 END DO
1081 END IF
1082 CALL para_env%max(nmo_spin)
1083 CALL para_env%max(homo_spin)
1084 CALL para_env%max(nao_spin)
1085
1086 ntrans_kpoint = 0
1087 DO ispin = 1, nspins
1088 nvirt_spin(ispin) = nmo_spin(ispin) - homo_spin(ispin)
1089 IF (homo_spin(ispin) <= 0 .OR. nvirt_spin(ispin) <= 0) THEN
1090 cpabort("At least one occupied and one unoccupied MO are required for k-point TDDFPT")
1091 END IF
1092 ntrans_kpoint = ntrans_kpoint + homo_spin(ispin)*nvirt_spin(ispin)
1093 END DO
1094 ntrans_total = nkp*ntrans_kpoint
1095 IF (ntrans_total <= 0) THEN
1096 cpabort("No independent-particle k-point transitions available")
1097 END IF
1098
1099 ALLOCATE (transition_energy(ntrans_total), transition_dipole_re(ntrans_total, nderivs), &
1100 transition_dipole_im(ntrans_total, nderivs), oscillator_strength(ntrans_total), &
1101 inds(ntrans_total))
1102 transition_energy = 0.0_dp
1103 transition_dipole_re = 0.0_dp
1104 transition_dipole_im = 0.0_dp
1105 oscillator_strength = 0.0_dp
1106 use_scf_moment_dipoles = (tddfpt_control%dipole_form == tddfpt_dipole_scf_moment)
1107 IF (use_scf_moment_dipoles) THEN
1108 CALL cp_warn(__location__, "SCF_MOMENT k-point dipoles use direct SCF MO matrix "// &
1109 "elements; compare folded energy blocks, not individual degenerate states.")
1110 CALL qs_moment_kpoints_scf_mos(qs_env, kpoint_dipole)
1111 END IF
1112
1113 IF (.NOT. use_scf_moment_dipoles) THEN
1114 CALL build_overlap_matrix(ks_env, matrixkp_s=overlap_deriv, nderivative=1, &
1115 basis_type_a="ORB", basis_type_b="ORB", sab_nl=sab_orb, &
1116 ext_kpoints=kpoints)
1117
1118 ALLOCATE (rmatrix, cmatrix)
1119 CALL dbcsr_create(rmatrix, template=overlap_deriv(1, 1)%matrix, &
1120 matrix_type=dbcsr_type_symmetric)
1121 CALL dbcsr_create(cmatrix, template=overlap_deriv(1, 1)%matrix, &
1122 matrix_type=dbcsr_type_antisymmetric)
1123 CALL cp_dbcsr_alloc_block_from_nbl(rmatrix, sab_kp)
1124 CALL cp_dbcsr_alloc_block_from_nbl(cmatrix, sab_kp)
1125 END IF
1126
1127 DO ikp = 1, nkp
1128 my_kpgrp = (ikp >= kp_range(1) .AND. ikp <= kp_range(2))
1129 IF (my_kpgrp) THEN
1130 ikp_local = ikp - kp_range(1) + 1
1131 kp => kp_env(ikp_local)%kpoint_env
1132 mos_kp => kp%mos
1133 ELSE
1134 NULLIFY (kp, mos_kp)
1135 END IF
1136 spin_offset = 0
1137 DO ispin = 1, nspins
1138 nao = nao_spin(ispin)
1139 ALLOCATE (eigenvalues_kp(nmo_spin(ispin)))
1140 eigenvalues_kp = 0.0_dp
1141
1142 IF (.NOT. use_scf_moment_dipoles) THEN
1143 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nmo_spin(ispin), &
1144 para_env=para_env, context=blacs_env_all)
1145 CALL cp_fm_create(mo_coeff_re_global, fm_struct)
1146 CALL cp_fm_create(mo_coeff_im_global, fm_struct)
1147 CALL cp_fm_create(fm_tmp, fm_struct)
1148 CALL cp_fm_struct_release(fm_struct)
1149 CALL cp_fm_struct_create(moment_struct, nrow_global=nmo_spin(ispin), &
1150 ncol_global=nmo_spin(ispin), para_env=para_env, &
1151 context=blacs_env_all)
1152 CALL cp_fm_create(moment_re, moment_struct)
1153 CALL cp_fm_create(moment_im, moment_struct)
1154 CALL cp_fm_struct_release(moment_struct)
1155 END IF
1156
1157 IF (my_kpgrp) THEN
1158 CALL get_mo_set(mos_kp(1, ispin), eigenvalues=eigenvalues)
1159 cpassert(ASSOCIATED(eigenvalues))
1160 IF (para_env_kp%is_source()) THEN
1161 eigenvalues_kp(1:nmo_spin(ispin)) = eigenvalues(1:nmo_spin(ispin))
1162 END IF
1163 IF (.NOT. use_scf_moment_dipoles) THEN
1164 CALL get_mo_set(mos_kp(1, ispin), mo_coeff=mo_coeff_re)
1165 CALL get_mo_set(mos_kp(2, ispin), mo_coeff=mo_coeff_im)
1166 cpassert(ASSOCIATED(mo_coeff_re))
1167 cpassert(ASSOCIATED(mo_coeff_im))
1168 CALL cp_fm_copy_general(mo_coeff_re, mo_coeff_re_global, para_env)
1169 CALL cp_fm_copy_general(mo_coeff_im, mo_coeff_im_global, para_env)
1170 END IF
1171 ELSE IF (.NOT. use_scf_moment_dipoles) THEN
1172 CALL cp_fm_copy_general(fm_dummy, mo_coeff_re_global, para_env)
1173 CALL cp_fm_copy_general(fm_dummy, mo_coeff_im_global, para_env)
1174 END IF
1175 CALL para_env%sum(eigenvalues_kp)
1176
1177 spin_factor = 1.0_dp
1178 IF (nspins == 1) THEN
1179 IF (tddfpt_control%rks_triplets) THEN
1180 spin_factor = 0.0_dp
1181 ELSE
1182 spin_factor = 2.0_dp
1183 END IF
1184 END IF
1185
1186 DO ideriv = 1, nderivs
1187 IF (.NOT. use_scf_moment_dipoles) THEN
1188 CALL dbcsr_set(rmatrix, 0.0_dp)
1189 CALL dbcsr_set(cmatrix, 0.0_dp)
1190 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=overlap_deriv, &
1191 ispin=ideriv + 1, xkp=kpoints%xkp(:, ikp), &
1192 cell_to_index=cell_to_index, sab_nl=sab_kp)
1193
1194 CALL cp_dbcsr_sm_fm_multiply(rmatrix, mo_coeff_re_global, fm_tmp, nmo_spin(ispin))
1195 CALL parallel_gemm("T", "N", nmo_spin(ispin), nmo_spin(ispin), nao, &
1196 1.0_dp, mo_coeff_re_global, fm_tmp, 0.0_dp, moment_re)
1197 CALL parallel_gemm("T", "N", nmo_spin(ispin), nmo_spin(ispin), nao, &
1198 1.0_dp, mo_coeff_im_global, fm_tmp, 0.0_dp, moment_im)
1199
1200 CALL cp_dbcsr_sm_fm_multiply(rmatrix, mo_coeff_im_global, fm_tmp, nmo_spin(ispin))
1201 CALL parallel_gemm("T", "N", nmo_spin(ispin), nmo_spin(ispin), nao, &
1202 1.0_dp, mo_coeff_re_global, fm_tmp, 1.0_dp, moment_im)
1203 CALL parallel_gemm("T", "N", nmo_spin(ispin), nmo_spin(ispin), nao, &
1204 -1.0_dp, mo_coeff_im_global, fm_tmp, 1.0_dp, moment_re)
1205
1206 CALL cp_dbcsr_sm_fm_multiply(cmatrix, mo_coeff_re_global, fm_tmp, nmo_spin(ispin))
1207 CALL parallel_gemm("T", "N", nmo_spin(ispin), nmo_spin(ispin), nao, &
1208 1.0_dp, mo_coeff_re_global, fm_tmp, 1.0_dp, moment_im)
1209 CALL parallel_gemm("T", "N", nmo_spin(ispin), nmo_spin(ispin), nao, &
1210 -1.0_dp, mo_coeff_im_global, fm_tmp, 1.0_dp, moment_re)
1211
1212 CALL cp_dbcsr_sm_fm_multiply(cmatrix, mo_coeff_im_global, fm_tmp, nmo_spin(ispin))
1213 CALL parallel_gemm("T", "N", nmo_spin(ispin), nmo_spin(ispin), nao, &
1214 -1.0_dp, mo_coeff_re_global, fm_tmp, 1.0_dp, moment_re)
1215 CALL parallel_gemm("T", "N", nmo_spin(ispin), nmo_spin(ispin), nao, &
1216 -1.0_dp, mo_coeff_im_global, fm_tmp, 1.0_dp, moment_im)
1217 END IF
1218
1219 DO iocc = 1, homo_spin(ispin)
1220 DO ivirt = homo_spin(ispin) + 1, nmo_spin(ispin)
1221 trans_index = (ikp - 1)*ntrans_kpoint + spin_offset + &
1222 (iocc - 1)*nvirt_spin(ispin) + ivirt - homo_spin(ispin)
1223 gap = eigenvalues_kp(ivirt) - eigenvalues_kp(iocc)
1224 IF (gap <= 0.0_dp) THEN
1225 cpabort("K-point TDDFPT requires positive occupied-virtual energy gaps")
1226 END IF
1227 IF (use_scf_moment_dipoles) THEN
1228 oscillator_factor = sqrt(spin_factor*wkp(ikp))
1229 dipole_re = real(kpoint_dipole(ispin, ikp, ideriv, iocc, ivirt), kind=dp)
1230 dipole_im = aimag(kpoint_dipole(ispin, ikp, ideriv, iocc, ivirt))
1231 ELSE
1232 oscillator_factor = sqrt(spin_factor*wkp(ikp))/gap
1233 CALL cp_fm_get_element(moment_re, ivirt, iocc, dipole_re)
1234 CALL cp_fm_get_element(moment_im, ivirt, iocc, dipole_im)
1235 END IF
1236 transition_dipole_re(trans_index, ideriv) = oscillator_factor*dipole_re
1237 transition_dipole_im(trans_index, ideriv) = oscillator_factor*dipole_im
1238 END DO
1239 END DO
1240 END DO
1241
1242 DO iocc = 1, homo_spin(ispin)
1243 DO ivirt = homo_spin(ispin) + 1, nmo_spin(ispin)
1244 trans_index = (ikp - 1)*ntrans_kpoint + spin_offset + &
1245 (iocc - 1)*nvirt_spin(ispin) + ivirt - homo_spin(ispin)
1246 transition_energy(trans_index) = eigenvalues_kp(ivirt) - eigenvalues_kp(iocc)
1247 oscillator_strength(trans_index) = 2.0_dp/3.0_dp*transition_energy(trans_index)* &
1248 sum(transition_dipole_re(trans_index, :)**2 + &
1249 transition_dipole_im(trans_index, :)**2)
1250 END DO
1251 END DO
1252 IF (.NOT. use_scf_moment_dipoles) THEN
1253 CALL cp_fm_release(moment_im)
1254 CALL cp_fm_release(moment_re)
1255 CALL cp_fm_release(fm_tmp)
1256 CALL cp_fm_release(mo_coeff_im_global)
1257 CALL cp_fm_release(mo_coeff_re_global)
1258 END IF
1259 DEALLOCATE (eigenvalues_kp)
1260 spin_offset = spin_offset + homo_spin(ispin)*nvirt_spin(ispin)
1261 END DO
1262 END DO
1263
1264 IF (any(transition_energy <= 0.0_dp)) THEN
1265 cpabort("K-point TDDFPT KERNEL NONE requires positive occupied-virtual energy gaps")
1266 END IF
1267
1268 CALL sort(transition_energy, ntrans_total, inds)
1269 nstates = min(tddfpt_control%nstates, ntrans_total)
1270 IF (tddfpt_control%nstates > ntrans_total) THEN
1271 cpwarn("Requested more TDDFPT states than independent-particle k-point transitions")
1272 END IF
1273
1274 ALLOCATE (evals(nstates))
1275 evals(1:nstates) = transition_energy(1:nstates)
1276 checksum = sqrt(sum(evals**2))
1277
1278 log_unit = cp_logger_get_default_io_unit(logger)
1279 IF (log_unit > 0) THEN
1280 WRITE (log_unit, "(1X,A)") "", &
1281 "-------------------------------------------------------------------------------", &
1282 "- TDDFPT K-point Independent-particle Transitions -", &
1283 "-------------------------------------------------------------------------------"
1284 WRITE (log_unit, "(1X,A)") &
1285 "Only KERNEL NONE is active for k-point TDDFPT; transition dipole magnitudes are shown."
1286 WRITE (log_unit, '(/,T10,A,T19,A,T37,A,T69,A)') "State", "Excitation", &
1287 "Transition dipole (a.u.)", "Oscillator"
1288 WRITE (log_unit, '(T10,A,T19,A,T37,A,T49,A,T61,A,T67,A)') "number", "energy (eV)", &
1289 "x", "y", "z", "strength (a.u.)"
1290 WRITE (log_unit, '(T10,72("-"))')
1291 END IF
1292
1293 fsum = 0.0_dp
1294 DO istate = 1, nstates
1295 itrans = inds(istate) - 1
1296 ikp = itrans/ntrans_kpoint + 1
1297 itrans = mod(itrans, ntrans_kpoint)
1298 spin_offset = 0
1299 DO ispin = 1, nspins
1300 ntrans_spin = homo_spin(ispin)*nvirt_spin(ispin)
1301 IF (itrans < spin_offset + ntrans_spin) THEN
1302 itrans = itrans - spin_offset
1303 iocc = itrans/nvirt_spin(ispin) + 1
1304 ivirt = mod(itrans, nvirt_spin(ispin)) + homo_spin(ispin) + 1
1305 EXIT
1306 END IF
1307 spin_offset = spin_offset + ntrans_spin
1308 END DO
1309
1310 IF (log_unit > 0) THEN
1311 transition_dipole_abs(1:nderivs) = &
1312 sqrt(transition_dipole_re(inds(istate), 1:nderivs)**2 + &
1313 transition_dipole_im(inds(istate), 1:nderivs)**2)
1314 WRITE (log_unit, '(1X,A,T9,I7,T19,F11.5,T31,3(1X,ES11.4E2),T69,ES12.5E2)') &
1315 "TDDFPT|", istate, evals(istate)*evolt, transition_dipole_abs, &
1316 oscillator_strength(inds(istate))
1317 fsum = fsum + oscillator_strength(inds(istate))**2
1318 WRITE (log_unit, '(1X,A,T18,I7,T28,I7,T38,I7,T50,I7,T62,I7,T74,F10.5)') &
1319 "TDDFPT_KPOINT|", istate, ikp, ispin, iocc, ivirt, wkp(ikp)
1320 END IF
1321 END DO
1322
1323 IF (log_unit > 0) THEN
1324 WRITE (log_unit, '(/,T2,A,E16.8)') 'TDDFPT : CheckSum E = ', checksum
1325 WRITE (log_unit, '(T2,A,E16.8)') 'TDDFPT : CheckSum F = ', sqrt(fsum)
1326 WRITE (log_unit, "(1X,A)") &
1327 "-------------------------------------------------------------------------------"
1328 END IF
1329
1330 IF (use_scf_moment_dipoles) THEN
1331 DEALLOCATE (kpoint_dipole)
1332 ELSE
1333 CALL dbcsr_deallocate_matrix(rmatrix)
1334 CALL dbcsr_deallocate_matrix(cmatrix)
1335 CALL dbcsr_deallocate_matrix_set(overlap_deriv)
1336 END IF
1337
1338 DEALLOCATE (evals, inds, oscillator_strength, transition_dipole_im, transition_dipole_re, &
1339 transition_energy)
1340
1341 CALL timestop(handle)
1342
1343 END SUBROUTINE tddfpt_kpoint_independent_particle
1344
1345! **************************************************************************************************
1346!> \brief The energy calculation has been moved to its own subroutine
1347!> \param qs_env ...
1348!> \param nstates ...
1349!> \param nspins ...
1350!> \param work_matrices ...
1351!> \param tddfpt_control ...
1352!> \param logger ...
1353!> \param tddfpt_print_section ...
1354!> \param evects ...
1355!> \param evals ...
1356!> \param gs_mos ...
1357!> \param tddfpt_section ...
1358!> \param S_evects ...
1359!> \param matrix_s ...
1360!> \param kernel_env ...
1361!> \param matrix_ks ...
1362!> \param sub_env ...
1363!> \param ostrength ...
1364!> \param dipole_op_mos_occ ...
1365!> \param mult ...
1366!> \param xc_section ...
1367!> \param full_kernel_env ...
1368!> \param kernel_env_admm_aux ...
1369! **************************************************************************************************
1370 SUBROUTINE tddfpt_energies(qs_env, nstates, nspins, work_matrices, &
1371 tddfpt_control, logger, tddfpt_print_section, evects, evals, &
1372 gs_mos, tddfpt_section, S_evects, matrix_s, kernel_env, matrix_ks, &
1373 sub_env, ostrength, dipole_op_mos_occ, mult, xc_section, full_kernel_env, &
1374 kernel_env_admm_aux)
1375
1376 TYPE(qs_environment_type), POINTER :: qs_env
1377 INTEGER :: nstates, nspins
1378 TYPE(tddfpt_work_matrices) :: work_matrices
1379 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1380 TYPE(cp_logger_type), POINTER :: logger
1381 TYPE(section_vals_type), POINTER :: tddfpt_print_section
1382 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: evects
1383 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals
1384 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
1385 POINTER :: gs_mos
1386 TYPE(section_vals_type), POINTER :: tddfpt_section
1387 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: s_evects
1388 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1389 TYPE(kernel_env_type) :: kernel_env
1390 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1391 TYPE(tddfpt_subgroup_env_type) :: sub_env
1392 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ostrength
1393 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: dipole_op_mos_occ
1394 INTEGER :: mult
1395 TYPE(section_vals_type), POINTER :: xc_section
1396 TYPE(full_kernel_env_type), TARGET :: full_kernel_env, kernel_env_admm_aux
1397
1398 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_energies'
1399
1400 CHARACTER(len=20) :: nstates_str
1401 INTEGER :: energy_unit, handle, iter, log_unit, &
1402 niters, nocc, nstate_max, &
1403 nstates_read, nvirt
1404 LOGICAL :: do_admm, do_exck, do_soc, explicit
1405 REAL(kind=dp) :: conv
1406 TYPE(admm_type), POINTER :: admm_env
1407 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1408 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_oep
1409 TYPE(section_vals_type), POINTER :: lri_section, namd_print_section, &
1410 soc_section
1411
1412 CALL timeset(routinen, handle)
1413
1414 NULLIFY (admm_env, matrix_ks_oep)
1415 do_admm = tddfpt_control%do_admm
1416 IF (do_admm) CALL get_qs_env(qs_env, admm_env=admm_env)
1417
1418 ! setup for full_kernel and admm_kernel within tddfpt_energies due to dependence on multiplicity
1419 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
1420
1421 CALL tddfpt_construct_ground_state_orb_density( &
1422 rho_orb_struct=work_matrices%rho_orb_struct_sub, &
1423 rho_xc_struct=work_matrices%rho_xc_struct_sub, &
1424 is_rks_triplets=tddfpt_control%rks_triplets, &
1425 qs_env=qs_env, sub_env=sub_env, &
1426 wfm_rho_orb=work_matrices%rho_ao_orb_fm_sub)
1427
1428 IF (do_admm) THEN
1429 ! Full kernel with ADMM
1430 IF (tddfpt_control%admm_xc_correction) THEN
1431 CALL create_kernel_env(kernel_env=full_kernel_env, &
1432 rho_struct_sub=work_matrices%rho_orb_struct_sub, &
1433 xc_section=admm_env%xc_section_primary, &
1434 is_rks_triplets=tddfpt_control%rks_triplets, &
1435 sub_env=sub_env)
1436 ELSE
1437 CALL create_kernel_env(kernel_env=full_kernel_env, &
1438 rho_struct_sub=work_matrices%rho_orb_struct_sub, &
1439 xc_section=xc_section, &
1440 is_rks_triplets=tddfpt_control%rks_triplets, &
1441 sub_env=sub_env)
1442 END IF
1443
1444 CALL tddfpt_construct_aux_fit_density( &
1445 rho_orb_struct=work_matrices%rho_orb_struct_sub, &
1446 rho_aux_fit_struct=work_matrices%rho_aux_fit_struct_sub, &
1447 local_rho_set=sub_env%local_rho_set_admm, &
1448 qs_env=qs_env, sub_env=sub_env, &
1449 wfm_rho_orb=work_matrices%rho_ao_orb_fm_sub, &
1450 wfm_rho_aux_fit=work_matrices%rho_ao_aux_fit_fm_sub, &
1451 wfm_aux_orb=work_matrices%wfm_aux_orb_sub)
1452
1453 CALL create_kernel_env(kernel_env=kernel_env_admm_aux, &
1454 rho_struct_sub=work_matrices%rho_aux_fit_struct_sub, &
1455 xc_section=admm_env%xc_section_aux, &
1456 is_rks_triplets=tddfpt_control%rks_triplets, &
1457 sub_env=sub_env)
1458 kernel_env%full_kernel => full_kernel_env
1459 kernel_env%admm_kernel => kernel_env_admm_aux
1460 ELSE
1461 ! Full kernel
1462 CALL create_kernel_env(kernel_env=full_kernel_env, &
1463 rho_struct_sub=work_matrices%rho_orb_struct_sub, &
1464 xc_section=xc_section, &
1465 is_rks_triplets=tddfpt_control%rks_triplets, &
1466 sub_env=sub_env)
1467 kernel_env%full_kernel => full_kernel_env
1468 NULLIFY (kernel_env%admm_kernel)
1469 END IF
1470 ! Fxc from kernel definition
1471 do_exck = tddfpt_control%do_exck
1472 kernel_env%full_kernel%do_exck = do_exck
1473 ! initilize xc kernel
1474 IF (do_exck) THEN
1475 CALL create_fxc_kernel(work_matrices%rho_orb_struct_sub, work_matrices%fxc_rspace_sub, &
1476 xc_section, tddfpt_control%rks_triplets, sub_env, qs_env)
1477 END IF
1478 END IF
1479
1480 ! lri input
1481 IF (tddfpt_control%do_lrigpw) THEN
1482 lri_section => section_vals_get_subs_vals(tddfpt_section, "LRIGPW")
1483 CALL tddfpt2_lri_init(qs_env, kernel_env, lri_section, &
1484 tddfpt_print_section)
1485 END IF
1486
1487 !! Too many states can lead to Problems
1488 !! You should be warned if there are more states
1489 !! than occ-virt Combinations!!
1490 CALL cp_fm_get_info(gs_mos(1)%mos_occ, ncol_global=nocc)
1491 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
1492 CALL cp_fm_get_info(gs_mos(1)%mos_virt, ncol_global=nvirt)
1493 ELSE
1494 CALL cp_fm_get_info(gs_mos(2)%mos_virt, ncol_global=nvirt)
1495 END IF
1496 nstate_max = nocc*nvirt
1497 IF ((SIZE(gs_mos, 1) == 2) .AND. (tddfpt_control%spinflip == no_sf_tddfpt)) THEN
1498 CALL cp_fm_get_info(gs_mos(2)%mos_occ, ncol_global=nocc)
1499 CALL cp_fm_get_info(gs_mos(2)%mos_virt, ncol_global=nvirt)
1500 nstate_max = nocc*nvirt + nstate_max
1501 END IF
1502 IF (nstates > nstate_max) THEN
1503 cpwarn("NUMBER OF EXCITED STATES COULD LEAD TO PROBLEMS!")
1504 cpwarn("Experimental: CHANGED NSTATES TO ITS MAXIMUM VALUE!")
1505 nstates = nstate_max
1506 END IF
1507
1508 soc_section => section_vals_get_subs_vals(tddfpt_section, "SOC")
1509 CALL section_vals_get(soc_section, explicit=do_soc)
1510
1511 ! reuse Ritz vectors from the previous calculation if available
1512 IF (tddfpt_control%is_restart .AND. .NOT. do_soc) THEN
1513 CALL get_qs_env(qs_env, blacs_env=blacs_env)
1514
1515 nstates_read = tddfpt_read_restart( &
1516 evects=evects, &
1517 evals=evals, &
1518 gs_mos=gs_mos, &
1519 logger=logger, &
1520 tddfpt_section=tddfpt_section, &
1521 tddfpt_print_section=tddfpt_print_section, &
1522 fm_pool_ao_mo_active=work_matrices%fm_pool_ao_mo_active, &
1523 blacs_env_global=blacs_env)
1524 ELSE
1525 nstates_read = 0
1526 END IF
1527
1528 ! build the list of missed singly excited states and sort them in ascending order
1529 ! according to their excitation energies
1530 log_unit = cp_print_key_unit_nr(logger, tddfpt_print_section, &
1531 "GUESS_VECTORS", extension=".tddfptLog")
1532 CALL tddfpt_guess_vectors(evects=evects, evals=evals, &
1533 gs_mos=gs_mos, log_unit=log_unit, tddfpt_control=tddfpt_control, &
1534 fm_pool_ao_mo_active=work_matrices%fm_pool_ao_mo_active, &
1535 qs_env=qs_env, nspins=nspins)
1536 CALL cp_print_key_finished_output(log_unit, logger, &
1537 tddfpt_print_section, "GUESS_VECTORS")
1538
1539 CALL tddfpt_orthogonalize_psi1_psi0(evects, work_matrices%S_C0_C0T, qs_env, &
1540 gs_mos, evals, tddfpt_control, work_matrices%S_C0)
1541 CALL tddfpt_orthonormalize_psi1_psi1(evects, nstates, s_evects, matrix_s(1)%matrix)
1542
1543 niters = tddfpt_control%niters
1544 IF (niters > 0) THEN
1545 log_unit = cp_print_key_unit_nr(logger, tddfpt_print_section, &
1546 "ITERATION_INFO", extension=".tddfptLog")
1547 energy_unit = cp_print_key_unit_nr(logger, &
1548 tddfpt_print_section, &
1549 "DETAILED_ENERGY", &
1550 extension=".tddfptLog")
1551
1552 IF (log_unit > 0) THEN
1553 WRITE (log_unit, "(1X,A)") "", &
1554 "-------------------------------------------------------------------------------", &
1555 "- TDDFPT WAVEFUNCTION OPTIMIZATION -", &
1556 "-------------------------------------------------------------------------------"
1557
1558 WRITE (log_unit, '(/,T11,A,T27,A,T40,A,T62,A)') "Step", "Time", "Convergence", "Conv. states"
1559 WRITE (log_unit, '(1X,79("-"))')
1560 END IF
1561
1562 CALL cp_add_iter_level(logger%iter_info, "TDDFT_SCF")
1563
1564 DO
1565 ! *** perform Davidson iterations ***
1566 conv = tddfpt_davidson_solver( &
1567 evects=evects, &
1568 evals=evals, &
1569 s_evects=s_evects, &
1570 gs_mos=gs_mos, &
1571 tddfpt_control=tddfpt_control, &
1572 matrix_ks=matrix_ks, &
1573 qs_env=qs_env, &
1574 kernel_env=kernel_env, &
1575 sub_env=sub_env, &
1576 logger=logger, &
1577 iter_unit=log_unit, &
1578 energy_unit=energy_unit, &
1579 tddfpt_print_section=tddfpt_print_section, &
1580 work_matrices=work_matrices)
1581
1582 ! at this point at least one of the following conditions are met:
1583 ! a) convergence criteria has been achieved;
1584 ! b) maximum number of iterations has been reached;
1585 ! c) Davidson iterations must be restarted due to lack of Krylov vectors
1586
1587 CALL cp_iterate(logger%iter_info, increment=0, iter_nr_out=iter)
1588 ! terminate the loop if either (a) or (b) is true ...
1589 IF ((conv <= tddfpt_control%conv) .OR. iter >= niters) EXIT
1590
1591 ! ... otherwise restart Davidson iterations
1592 evals = 0.0_dp
1593 IF (log_unit > 0) THEN
1594 WRITE (log_unit, '(1X,25("-"),1X,A,1X,25("-"))') "Restart Davidson iterations"
1595 CALL m_flush(log_unit)
1596 END IF
1597 END DO
1598
1599 ! write TDDFPT restart file at the last iteration if requested to do so
1600 CALL cp_iterate(logger%iter_info, increment=0, last=.true.)
1601 CALL tddfpt_write_restart(evects=evects, &
1602 evals=evals, &
1603 gs_mos=gs_mos, &
1604 logger=logger, &
1605 tddfpt_print_section=tddfpt_print_section)
1606
1607 CALL cp_rm_iter_level(logger%iter_info, "TDDFT_SCF")
1608
1609 ! print convergence summary
1610 IF (log_unit > 0) THEN
1611 CALL integer_to_string(iter, nstates_str)
1612 IF (conv <= tddfpt_control%conv) THEN
1613 WRITE (log_unit, "(1X,A)") "", &
1614 "-------------------------------------------------------------------------------", &
1615 "- TDDFPT run converged in "//trim(nstates_str)//" iteration(s) ", &
1616 "-------------------------------------------------------------------------------"
1617 ELSE
1618 WRITE (log_unit, "(1X,A)") "", &
1619 "-------------------------------------------------------------------------------", &
1620 "- TDDFPT run did NOT converge after "//trim(nstates_str)//" iteration(s) ", &
1621 "-------------------------------------------------------------------------------"
1622 END IF
1623 END IF
1624
1625 CALL cp_print_key_finished_output(energy_unit, logger, &
1626 tddfpt_print_section, "DETAILED_ENERGY")
1627 CALL cp_print_key_finished_output(log_unit, logger, &
1628 tddfpt_print_section, "ITERATION_INFO")
1629 ELSE
1630 CALL cp_warn(__location__, &
1631 "Skipping TDDFPT wavefunction optimization")
1632 END IF
1633
1634 IF (ASSOCIATED(matrix_ks_oep)) THEN
1635 IF (tddfpt_control%dipole_form == tddfpt_dipole_velocity) THEN
1636 CALL cp_warn(__location__, &
1637 "Transition dipole moments and oscillator strengths are likely to be incorrect "// &
1638 "when computed using an orbital energy correction XC-potential together with "// &
1639 "the velocity form of dipole transition integrals")
1640 END IF
1641 END IF
1642
1643 ! *** print summary information ***
1644 log_unit = cp_logger_get_default_io_unit(logger)
1645
1646 namd_print_section => section_vals_get_subs_vals( &
1647 tddfpt_print_section, &
1648 "NAMD_PRINT")
1649 CALL section_vals_get(namd_print_section, explicit=explicit)
1650 IF (explicit) THEN
1651 CALL tddfpt_write_newtonx_output(evects, &
1652 evals, &
1653 gs_mos, &
1654 logger, &
1655 tddfpt_print_section, &
1656 matrix_s(1)%matrix, &
1657 s_evects, &
1658 sub_env)
1659 END IF
1660 ALLOCATE (ostrength(nstates))
1661 ostrength = 0.0_dp
1662 CALL tddfpt_print_summary(log_unit, &
1663 evects, &
1664 evals, &
1665 gs_mos, &
1666 ostrength, &
1667 mult, &
1668 dipole_op_mos_occ, &
1669 tddfpt_control%dipole_form)
1670 CALL tddfpt_print_excitation_analysis( &
1671 log_unit, &
1672 evects, &
1673 evals, &
1674 gs_mos, &
1675 matrix_s(1)%matrix, &
1676 tddfpt_control%spinflip, &
1677 min_amplitude=tddfpt_control%min_excitation_amplitude)
1678 CALL tddfpt_print_nto_analysis(qs_env, &
1679 evects, evals, &
1680 ostrength, &
1681 gs_mos, &
1682 matrix_s(1)%matrix, &
1683 tddfpt_print_section)
1684 IF (tddfpt_control%do_exciton_descriptors) THEN
1685 CALL tddfpt_print_exciton_descriptors( &
1686 log_unit, &
1687 evects, &
1688 gs_mos, &
1689 matrix_s(1)%matrix, &
1690 tddfpt_control%do_directional_exciton_descriptors, &
1691 qs_env)
1692 END IF
1693
1694 IF (tddfpt_control%do_lrigpw) THEN
1695 CALL lri_print_stat(qs_env, &
1696 ltddfpt=.true., &
1697 tddfpt_lri_env=kernel_env%full_kernel%lri_env)
1698 END IF
1699
1700 CALL timestop(handle)
1701 END SUBROUTINE tddfpt_energies
1702
1703! **************************************************************************************************
1704!> \brief Perform singlet and triplet computations for subsequent TDDFPT-SOC calculation.
1705!> \param qs_env Quickstep environment
1706!> \param nstates number of requested exited states
1707!> \param work_matrices ...
1708!> \param tddfpt_control ...
1709!> \param logger ...
1710!> \param tddfpt_print_section ...
1711!> \param evects Eigenvector of the requested multiplicity
1712!> \param evals Eigenvalue of the requested multiplicity
1713!> \param ostrength Oscillatorstrength
1714!> \param gs_mos ...
1715!> \param tddfpt_section ...
1716!> \param S_evects ...
1717!> \param matrix_s ...
1718!> \param kernel_env ...
1719!> \param matrix_ks ...
1720!> \param sub_env ...
1721!> \param dipole_op_mos_occ ...
1722!> \param lmult_tmp ...
1723!> \param xc_section ...
1724!> \param full_kernel_env ...
1725!> \param kernel_env_admm_aux ...
1726!> \par History
1727!> * 02.2023 created [Jan-Robert Vogt]
1728!> \note Based on tddfpt2_methods and xas_tdp_utils.
1729!> \note only the values of one multiplicity will be passed back for force calculations!
1730! **************************************************************************************************
1731
1732 SUBROUTINE tddfpt_soc_energies(qs_env, nstates, work_matrices, &
1733 tddfpt_control, logger, tddfpt_print_section, &
1734 evects, evals, ostrength, &
1735 gs_mos, tddfpt_section, S_evects, matrix_s, kernel_env, matrix_ks, &
1736 sub_env, dipole_op_mos_occ, lmult_tmp, xc_section, full_kernel_env, &
1737 kernel_env_admm_aux)
1738
1739 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
1740 INTEGER, INTENT(in) :: nstates
1741 TYPE(tddfpt_work_matrices) :: work_matrices
1742 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1743 TYPE(cp_logger_type), POINTER :: logger
1744 TYPE(section_vals_type), POINTER :: tddfpt_print_section
1745 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: evects
1746 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals, ostrength
1747 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
1748 POINTER :: gs_mos
1749 TYPE(section_vals_type), POINTER :: tddfpt_section
1750 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: s_evects
1751 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1752 TYPE(kernel_env_type) :: kernel_env
1753 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1754 TYPE(tddfpt_subgroup_env_type) :: sub_env
1755 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: dipole_op_mos_occ
1756 LOGICAL, INTENT(in) :: lmult_tmp
1757 TYPE(section_vals_type), POINTER :: xc_section
1758 TYPE(full_kernel_env_type), TARGET :: full_kernel_env, kernel_env_admm_aux
1759
1760 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_soc_energies'
1761
1762 INTEGER :: handle, ispin, istate, log_unit, mult, &
1763 nspins
1764 LOGICAL :: do_sf
1765 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals_mult, ostrength_mult
1766 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: evects_mult
1767
1768 CALL timeset(routinen, handle)
1769
1770 log_unit = cp_print_key_unit_nr(logger, tddfpt_print_section, &
1771 "PROGRAM_BANNER", &
1772 extension=".tddfptLog")
1773 CALL tddfpt_soc_header(log_unit)
1774
1775 nspins = SIZE(gs_mos)
1776 ALLOCATE (evects_mult(nspins, nstates))
1777 ALLOCATE (evals_mult(nstates))
1778 do_sf = tddfpt_control%spinflip /= no_sf_tddfpt
1779
1780 ! First multiplicity
1781 IF (lmult_tmp) THEN
1782 IF (log_unit > 0) THEN
1783 WRITE (log_unit, "(1X,A)") "", &
1784 "-------------------------------------------------------------------------------", &
1785 "- TDDFPT SINGLET ENERGIES -", &
1786 "-------------------------------------------------------------------------------"
1787 END IF
1788 mult = 1
1789 ELSE
1790 IF (log_unit > 0) THEN
1791 WRITE (log_unit, "(1X,A)") "", &
1792 "-------------------------------------------------------------------------------", &
1793 "- TDDFPT TRIPLET ENERGIES -", &
1794 "-------------------------------------------------------------------------------"
1795 END IF
1796 mult = 3
1797 END IF
1798
1799 CALL tddfpt_energies(qs_env, nstates, nspins, work_matrices, tddfpt_control, logger, &
1800 tddfpt_print_section, evects_mult, evals_mult, &
1801 gs_mos, tddfpt_section, s_evects, matrix_s, &
1802 kernel_env, matrix_ks, sub_env, ostrength_mult, &
1803 dipole_op_mos_occ, mult, xc_section, full_kernel_env, &
1804 kernel_env_admm_aux)
1805
1806 ! Clean up in between for full kernel
1807 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
1808 IF (tddfpt_control%do_admm) CALL release_kernel_env(kernel_env%admm_kernel)
1809 CALL release_kernel_env(kernel_env%full_kernel)
1810 CALL tddfpt_release_work_matrices(work_matrices, sub_env)
1811 CALL tddfpt_create_work_matrices(work_matrices, gs_mos, nstates, &
1812 tddfpt_control%do_hfx, &
1813 tddfpt_control%do_admm, tddfpt_control%do_hfxlr, &
1814 tddfpt_control%do_exck, do_sf, qs_env, sub_env)
1815 END IF
1816
1817 DO istate = 1, nstates
1818 DO ispin = 1, nspins
1819 CALL cp_fm_release(s_evects(ispin, istate))
1820 END DO
1821 END DO
1822
1823 DO istate = 1, nstates
1824 DO ispin = 1, nspins
1825 CALL fm_pool_create_fm( &
1826 work_matrices%fm_pool_ao_mo_active(ispin)%pool, &
1827 s_evects(ispin, istate))
1828 END DO
1829 END DO
1830
1831 tddfpt_control%rks_triplets = lmult_tmp
1832
1833 ! Second multiplicity
1834 IF (lmult_tmp) THEN
1835 IF (log_unit > 0) THEN
1836 WRITE (log_unit, "(1X,A)") "", &
1837 " singlet excitations finished ", &
1838 " ", &
1839 "-------------------------------------------------------------------------------", &
1840 "- TDDFPT TRIPLET ENERGIES -", &
1841 "-------------------------------------------------------------------------------"
1842 END IF !log_unit
1843 mult = 3
1844 ELSE
1845 IF (log_unit > 0) THEN
1846 WRITE (log_unit, "(1X,A)") "", &
1847 " triplet excitations finished ", &
1848 " ", &
1849 "-------------------------------------------------------------------------------", &
1850 "- TDDFPT SINGLET ENERGIES -", &
1851 "-------------------------------------------------------------------------------"
1852 END IF !log_unit
1853 mult = 1
1854 END IF
1855
1856 CALL tddfpt_energies(qs_env, nstates, nspins, work_matrices, tddfpt_control, logger, &
1857 tddfpt_print_section, evects, evals, &
1858 gs_mos, tddfpt_section, s_evects, matrix_s, &
1859 kernel_env, matrix_ks, sub_env, ostrength, &
1860 dipole_op_mos_occ, mult, xc_section, full_kernel_env, &
1861 kernel_env_admm_aux)
1862
1863 ! Compute perturbative SOC correction
1864 ! Order should always be singlet triplet in tddfpt_soc
1865 IF (lmult_tmp) THEN
1866 CALL tddfpt_soc(qs_env, evals_mult, evals, evects_mult, evects, gs_mos) !mult=singlet
1867 ELSE
1868 CALL tddfpt_soc(qs_env, evals, evals_mult, evects, evects_mult, gs_mos) !mult=triplet
1869 END IF
1870
1871 ! deallocate the additional multiplicity
1872 DO ispin = 1, SIZE(evects_mult, 1)
1873 DO istate = 1, SIZE(evects_mult, 2)
1874 CALL cp_fm_release(evects_mult(ispin, istate))
1875 END DO
1876 END DO
1877 DEALLOCATE (evects_mult, evals_mult, ostrength_mult)
1878
1879 CALL timestop(handle)
1880
1881 END SUBROUTINE tddfpt_soc_energies
1882
1883! **************************************************************************************************
1884!> \brief ...
1885!> \param qs_env ...
1886!> \param gs_mos ...
1887!> \param tddfpt_control ...
1888!> \param tddfpt_section ...
1889!> \param iounit ...
1890! **************************************************************************************************
1891 SUBROUTINE init_res_method(qs_env, gs_mos, tddfpt_control, tddfpt_section, iounit)
1892
1893 TYPE(qs_environment_type), POINTER :: qs_env
1894 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
1895 POINTER :: gs_mos
1896 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1897 TYPE(section_vals_type), POINTER :: tddfpt_section
1898 INTEGER, INTENT(IN) :: iounit
1899
1900 CHARACTER(LEN=*), PARAMETER :: routinen = 'init_res_method'
1901
1902 INTEGER :: handle, i, io, ispin, nao, nmo, nmol, &
1903 nspins
1904 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: orblist
1905 INTEGER, DIMENSION(:), POINTER :: mollist
1906 LOGICAL :: do_res, do_sf, ew1, ew2, ew3, ewcut, lms
1907 REAL(kind=dp) :: eclow, ecup, eint, emo
1908 REAL(kind=dp), DIMENSION(:), POINTER :: rvint
1909 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1910 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1911 TYPE(section_vals_type), POINTER :: res_section
1912
1913 CALL timeset(routinen, handle)
1914
1915 res_section => section_vals_get_subs_vals(tddfpt_section, "REDUCED_EXCITATION_SPACE")
1916 CALL section_vals_val_get(res_section, "_SECTION_PARAMETERS_", l_val=do_res)
1917
1918 ! spin flip TDA
1919 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
1920 do_sf = .false.
1921 ELSE
1922 do_sf = .true.
1923 END IF
1924
1925 nspins = SIZE(gs_mos)
1926 IF (.NOT. do_res) THEN
1927 DO ispin = 1, nspins
1928 nmo = gs_mos(ispin)%nmo_occ
1929 tddfpt_control%nactive(ispin) = nmo
1930 gs_mos(ispin)%nmo_active = nmo
1931 ALLOCATE (gs_mos(ispin)%index_active(nmo))
1932 DO i = 1, nmo
1933 gs_mos(ispin)%index_active(i) = i
1934 END DO
1935 END DO
1936 ELSE
1937 IF (iounit > 0) THEN
1938 WRITE (iounit, "(/,1X,27('='),A,26('='))") ' REDUCED EXCITATION SPACE '
1939 END IF
1940 CALL section_vals_val_get(res_section, "ENERGY_WINDOW", explicit=ew1)
1941 CALL section_vals_val_get(res_section, "UPPER_ENERGY_CUTOFF", explicit=ew2)
1942 CALL section_vals_val_get(res_section, "LOWER_ENERGY_CUTOFF", explicit=ew3)
1943 ewcut = (ew1 .OR. ew2 .OR. ew3)
1944 CALL section_vals_val_get(res_section, "MOLECULE_LIST", explicit=lms)
1945
1946 CALL section_vals_val_get(res_section, "ENERGY_WINDOW", r_vals=rvint)
1947 cpassert(SIZE(rvint) == 2)
1948 eclow = rvint(1)
1949 ecup = rvint(2)
1950 CALL section_vals_val_get(res_section, "UPPER_ENERGY_CUTOFF", r_val=eint)
1951 ecup = min(ecup, eint)
1952 CALL section_vals_val_get(res_section, "LOWER_ENERGY_CUTOFF", r_val=eint)
1953 eclow = max(eclow, eint)
1954 IF (ewcut .AND. (iounit > 0)) THEN
1955 IF (eclow < -1.e8_dp .AND. ecup > 1.e8_dp) THEN
1956 WRITE (iounit, "(1X,A,T51,A10,T71,A10)") &
1957 'Orbital Energy Window [eV]', " -Inf", " Inf"
1958 ELSE IF (eclow < -1.e8_dp) THEN
1959 WRITE (iounit, "(1X,A,T51,A10,T71,F10.4)") &
1960 'Orbital Energy Window [eV]', " -Inf", evolt*ecup
1961 ELSE IF (ecup > 1.e8_dp) THEN
1962 WRITE (iounit, "(1X,A,T51,F10.4,T71,A10)") &
1963 'Orbital Energy Window [eV]', evolt*eclow, " Inf"
1964 ELSE
1965 WRITE (iounit, "(1X,A,T51,F10.4,T71,F10.4)") &
1966 'Orbital Energy Window [eV]', evolt*eclow, evolt*ecup
1967 END IF
1968 END IF
1969
1970 nmol = 0
1971 IF (lms) THEN
1972 CALL section_vals_val_get(res_section, "MOLECULE_LIST", i_vals=mollist)
1973 nmol = SIZE(mollist)
1974 WRITE (iounit, "(1X,A)") 'List of Selected Molecules'
1975 WRITE (iounit, "(1X,15(I5))") mollist(1:nmol)
1976 END IF
1977
1978 DO ispin = 1, nspins
1979 tddfpt_control%nactive(ispin) = gs_mos(ispin)%nmo_occ
1980 END DO
1981 nmo = maxval(tddfpt_control%nactive)
1982 ALLOCATE (orblist(nmo, nspins))
1983 orblist = 0
1984
1985 IF (lms) THEN
1986 ! ignore for now
1987 orblist = 1
1988 DO ispin = 1, nspins
1989 cpassert(.NOT. ASSOCIATED(gs_mos(ispin)%evals_occ_matrix))
1990 END DO
1991 ELSE IF (ewcut) THEN
1992 ! Filter orbitals wrt energy window
1993 DO ispin = 1, nspins
1994 DO i = 1, gs_mos(ispin)%nmo_occ
1995 emo = gs_mos(ispin)%evals_occ(i)
1996 IF (emo > eclow .AND. emo < ecup) orblist(i, ispin) = 1
1997 END DO
1998 END DO
1999 ELSE
2000 orblist = 1
2001 END IF
2002
2003 ! count active orbitals
2004 nmo = sum(orblist)
2005 IF (nmo == 0) THEN
2006 cpabort("RSE TDA: no active orbitals selected.")
2007 END IF
2008 DO ispin = 1, nspins
2009 nmo = sum(orblist(:, ispin))
2010 tddfpt_control%nactive(ispin) = nmo
2011 gs_mos(ispin)%nmo_active = nmo
2012 ALLOCATE (gs_mos(ispin)%index_active(nmo))
2013 io = 0
2014 DO i = 1, SIZE(orblist, 1)
2015 IF (orblist(i, ispin) == 1) THEN
2016 io = io + 1
2017 gs_mos(ispin)%index_active(io) = i
2018 END IF
2019 END DO
2020 END DO
2021 DEALLOCATE (orblist)
2022
2023 IF (lms) THEN
2024 ! output information
2025 ELSE
2026 IF (iounit > 0) THEN
2027 WRITE (iounit, "(1X,A)") 'List of Selected States'
2028 IF (nspins == 1) THEN
2029 WRITE (iounit, "(A,T67,A)") ' Active State Orbital', 'Orbital Energy'
2030 DO i = 1, gs_mos(1)%nmo_active
2031 io = gs_mos(1)%index_active(i)
2032 WRITE (iounit, "(T8,I6,T21,I6,T61,F20.4)") i, io, gs_mos(1)%evals_occ(io)*evolt
2033 END DO
2034 ELSE
2035 DO ispin = 1, nspins
2036 WRITE (iounit, "(1X,A,I2)") 'Spin ', ispin
2037 WRITE (iounit, "(A,T67,A)") ' Active State Orbital', 'Orbital Energy'
2038 DO i = 1, gs_mos(ispin)%nmo_active
2039 io = gs_mos(ispin)%index_active(i)
2040 WRITE (iounit, "(T8,I6,T21,I6,T61,F20.4)") i, io, gs_mos(ispin)%evals_occ(io)*evolt
2041 END DO
2042 END DO
2043 END IF
2044 END IF
2045 END IF
2046
2047 IF (do_sf) THEN
2048 cpabort("Restricted Active Space with spin flip TDA NYA")
2049 END IF
2050
2051 IF (iounit > 0) THEN
2052 WRITE (iounit, "(1X,79('='))")
2053 END IF
2054 END IF
2055
2056 ! Allocate mos_active
2057 DO ispin = 1, nspins
2058 CALL get_qs_env(qs_env, blacs_env=blacs_env)
2059 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, nrow_global=nao)
2060 nmo = gs_mos(ispin)%nmo_active
2061 CALL cp_fm_struct_create(fm_struct, template_fmstruct=gs_mos(ispin)%mos_occ%matrix_struct, &
2062 ncol_global=nmo, context=blacs_env)
2063 NULLIFY (gs_mos(ispin)%mos_active)
2064 ALLOCATE (gs_mos(ispin)%mos_active)
2065 CALL cp_fm_create(gs_mos(ispin)%mos_active, fm_struct)
2066 CALL cp_fm_struct_release(fm_struct)
2067 ! copy the active orbitals
2068 IF (gs_mos(ispin)%nmo_active == gs_mos(ispin)%nmo_occ) THEN
2069 DO i = 1, gs_mos(ispin)%nmo_active
2070 cpassert(i == gs_mos(ispin)%index_active(i))
2071 END DO
2072 CALL cp_fm_to_fm_submat(gs_mos(ispin)%mos_occ, gs_mos(ispin)%mos_active, &
2073 nao, nmo, 1, 1, 1, 1)
2074 ELSE
2075 DO i = 1, gs_mos(ispin)%nmo_active
2076 io = gs_mos(ispin)%index_active(i)
2077 CALL cp_fm_to_fm_submat(gs_mos(ispin)%mos_occ, gs_mos(ispin)%mos_active, &
2078 nao, 1, 1, io, 1, i)
2079 END DO
2080 END IF
2081 END DO
2082
2083 CALL timestop(handle)
2084
2085 END SUBROUTINE init_res_method
2086
2087END MODULE qs_tddfpt2_methods
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
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
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
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:871
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:599
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_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:235
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:548
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:355
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_copy_general
subroutine, public cp_fm_copy_general(source, destination, para_env)
General copy of a fm matrix to another fm matrix. Uses non-blocking MPI rather than ScaLAPACK.
Definition cp_fm_types.F:1524
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:1038
cp_fm_types::cp_fm_get_element
subroutine, public cp_fm_get_element(matrix, irow_global, icol_global, alpha, local)
returns an element of a fm this value is valid on every cpu using this call is expensive
Definition cp_fm_types.F:627
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:1455
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
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:523
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:1073
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:405
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:16
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:607
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:3036
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:886
input_constants::tddfpt_sf_col
integer, parameter, public tddfpt_sf_col
Definition input_constants.F:606
input_constants::tddfpt_kernel_none
integer, parameter, public tddfpt_kernel_none
Definition input_constants.F:603
input_constants::tddfpt_dipole_scf_moment
integer, parameter, public tddfpt_dipole_scf_moment
Definition input_constants.F:724
input_constants::oe_none
integer, parameter, public oe_none
Definition input_constants.F:609
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:895
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:901
input_constants::tddfpt_dipole_velocity
integer, parameter, public tddfpt_dipole_velocity
Definition input_constants.F:724
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:835
input_constants::tddfpt_kernel_full
integer, parameter, public tddfpt_kernel_full
Definition input_constants.F:603
input_constants::tddfpt_sf_noncol
integer, parameter, public tddfpt_sf_noncol
Definition input_constants.F:606
input_constants::tddfpt_kernel_stda
integer, parameter, public tddfpt_kernel_stda
Definition input_constants.F:603
input_constants::no_sf_tddfpt
integer, parameter, public no_sf_tddfpt
Definition input_constants.F:606
input_constants::do_admm_exch_scaling_none
integer, parameter, public do_admm_exch_scaling_none
Definition input_constants.F:913
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:1233
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:735
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:708
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:1052
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::rskp_transform
subroutine, public rskp_transform(rmatrix, cmatrix, rsmat, ispin, xkp, cell_to_index, sab_nl, is_complex, rs_sign)
Transformation of real space matrices to a kpoint.
Definition kpoint_methods.F:1139
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:529
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:124
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
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
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, mimic, 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, matrix_vhxc, 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, xcint_weights, 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:534
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:240
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_ks_types
Definition qs_ks_types.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:401
qs_moments
Calculates the moment integrals <a|r^m|b> and <a|r x d/dr|b>
Definition qs_moments.F:14
qs_moments::qs_moment_kpoints_scf_mos
subroutine, public qs_moment_kpoints_scf_mos(qs_env, dipole, rcc, nmo_spin_out)
Calculates interband k-point dipoles in the existing SCF MO basis.
Definition qs_moments.F:3839
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_overlap
Calculation of overlap matrix, its derivatives and forces.
Definition qs_overlap.F:19
qs_overlap::build_overlap_matrix
subroutine, public build_overlap_matrix(ks_env, matrix_s, matrixkp_s, matrix_name, nderivative, basis_type_a, basis_type_b, sab_nl, calculate_forces, matrix_p, matrixkp_p, ext_kpoints)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition qs_overlap.F:121
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:167
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:162
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:830
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:166
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:175
qs_tddfpt2_methods::tddfpt_input
subroutine, public tddfpt_input(qs_env, tddfpt_section, tddfpt_control, 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:667
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:1375
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:154
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:973
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:675
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:1237
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:531
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:318
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:330
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:185
qs_tddfpt2_subgroups::tddfpt_sub_env_release
subroutine, public tddfpt_sub_env_release(sub_env)
Release parallel group environment.
Definition qs_tddfpt2_subgroups.F:444
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:571
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:630
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:988
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:105
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
util
All kind of helpful little routines.
Definition util.F:14
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:757
cp_control_types::rixs_control_type
Definition cp_control_types.F:741
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:634
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
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
kpoint_types::kpoint_env_p_type
Definition kpoint_types.F:97
kpoint_types::kpoint_env_type
Keeps information about a specific k-point.
Definition kpoint_types.F:83
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:175
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:746
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:222
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:185
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
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:103
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