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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) &
289 cpabort("TDDFPT forces are not implemented for k-points")
290 IF (do_rixs) &
291 cpabort("RIXS/TDDFPT is not implemented for k-points")
292 IF (do_soc) &
293 cpabort("TDDFPT-SOC is not implemented for k-points")
294 CALL tddfpt_kpoint_independent_particle(qs_env, logger, tddfpt_control)
295 CALL cp_print_key_finished_output(log_unit, &
296 logger, &
297 tddfpt_print_section, &
298 "PROGRAM_BANNER")
299 CALL timestop(handle)
300 RETURN
301 END IF
302
303 CALL get_qs_env(qs_env, &
304 blacs_env=blacs_env, &
305 cell=cell, &
306 matrix_ks=matrix_ks, &
307 matrix_s=matrix_s, &
308 mos=mos, &
309 scf_env=scf_env)
310
311 ! obtain occupied and virtual (unoccupied) ground-state Kohn-Sham orbitals
312 NULLIFY (gs_mos)
313 CALL tddfpt_init_mos(qs_env, gs_mos, log_unit)
314
315 ! obtain smeared occupation numbers
316 IF (tddfpt_control%do_smearing) THEN
317 CALL tddfpt_smeared_occupation(qs_env, gs_mos, log_unit)
318 END IF
319
320 ! obtain corrected KS-matrix
321 CALL tddfpt_oecorr(qs_env, gs_mos, matrix_ks_oep)
322
323 IF ((tddfpt_control%do_lrigpw) .AND. &
324 (tddfpt_control%kernel /= tddfpt_kernel_full)) THEN
325 CALL cp_abort(__location__, "LRI only implemented for full kernel")
326 END IF
327
328 IF (ASSOCIATED(matrix_ks_oep)) matrix_ks => matrix_ks_oep
329
330 ! determine active orbitals
331 ! default is all occupied MOs
332 CALL init_res_method(qs_env, gs_mos, tddfpt_control, tddfpt_section, log_unit)
333
334 ! components of the dipole operator
335 CALL tddfpt_dipole_operator(dipole_op_mos_occ, &
336 tddfpt_control, &
337 gs_mos, &
338 qs_env)
339
340 nspins = SIZE(gs_mos)
341 ! multiplicity of molecular system
342 IF (nspins > 1) THEN
343 mult = abs(SIZE(gs_mos(1)%evals_occ) - SIZE(gs_mos(2)%evals_occ)) + 1
344 IF (mult > 2) &
345 CALL cp_warn(__location__, "There is a convergence issue for multiplicity >= 3")
346 ELSE
347 IF (tddfpt_control%rks_triplets) THEN
348 mult = 3
349 ELSE
350 mult = 1
351 END IF
352 END IF
353
354 ! split mpi communicator
355 ALLOCATE (my_mos(nspins), my_active(nspins))
356 DO ispin = 1, nspins
357 my_mos(ispin) = gs_mos(ispin)%mos_occ
358 my_active(ispin) = gs_mos(ispin)%mos_active
359 END DO
360 CALL tddfpt_sub_env_init(sub_env, qs_env, &
361 mos_occ=my_mos(:), mos_active=my_active(:), &
362 kernel=tddfpt_control%kernel)
363 DEALLOCATE (my_mos, my_active)
364
365 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
366 ! create environment for Full Kernel
367 IF (dft_control%qs_control%xtb) THEN
368 cpabort("TDDFPT: xTB only works with sTDA Kernel")
369 END IF
370
371 IF (tddfpt_control%do_hfxsr) THEN
372 kernel_section => section_vals_get_subs_vals(tddfpt_section, "XC%HFX_KERNEL")
373 CALL section_vals_val_get(kernel_section, "HFXSR_PRIMBAS", &
374 i_val=tddfpt_control%hfxsr_primbas)
375 ! basis set
376 CALL create_minbas_set(qs_env, log_unit, basis_type="TDA_HFX", &
377 primitive=tddfpt_control%hfxsr_primbas)
378 ! admm control
379 ALLOCATE (full_kernel_env%admm_control)
380 full_kernel_env%admm_control%purification_method = do_admm_purify_none
381 full_kernel_env%admm_control%method = do_admm_basis_projection
382 full_kernel_env%admm_control%scaling_model = do_admm_exch_scaling_none
383 full_kernel_env%admm_control%aux_exch_func = do_admm_aux_exch_func_none
384 ! hfx section
385 full_kernel_env%hfxsr_section => hfxsr_section
386 !
387 CALL aux_admm_init(qs_env, mos, full_kernel_env%admm_env, &
388 full_kernel_env%admm_control, "TDA_HFX")
389 CALL get_admm_env(full_kernel_env%admm_env, mos_aux_fit=mos_aux_fit, &
390 matrix_s_aux_fit=matrix_s_aux_fit, &
391 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb)
392 CALL admm_fit_mo_coeffs(full_kernel_env%admm_env, matrix_s_aux_fit, &
393 matrix_s_aux_fit_vs_orb, mos, mos_aux_fit, .true.)
394 ! x_data
395 CALL get_qs_env(qs_env, cell=cell, atomic_kind_set=atomic_kind_set, &
396 qs_kind_set=qs_kind_set, particle_set=particle_set, &
397 para_env=para_env)
398 CALL hfx_create(full_kernel_env%x_data, para_env, hfxsr_section, atomic_kind_set, &
399 qs_kind_set, particle_set, dft_control, cell, orb_basis="TDA_HFX")
400 END IF
401
402 ! allocate pools and work matrices
403 nstates = tddfpt_control%nstates
404 !! Too many states can lead to Problems
405 !! You should be warned if there are more states
406 !! than occ-virt Combinations!!
407 CALL cp_fm_get_info(gs_mos(1)%mos_occ, ncol_global=nocc)
408 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
409 CALL cp_fm_get_info(gs_mos(1)%mos_virt, ncol_global=nvirt)
410 ELSE
411 CALL cp_fm_get_info(gs_mos(2)%mos_virt, ncol_global=nvirt)
412 END IF
413 nstate_max = nocc*nvirt
414 IF (nstates > nstate_max) THEN
415 cpwarn("NUMBER OF EXCITED STATES COULD LEAD TO PROBLEMS!")
416 cpwarn("Experimental: CHANGED NSTATES TO ITS MAXIMUM VALUE!")
417 nstates = nstate_max
418 tddfpt_control%nstates = nstate_max
419 END IF
420 CALL tddfpt_create_work_matrices(work_matrices, gs_mos, nstates, &
421 do_hfx, do_admm, do_hfxlr, do_exck, do_sf, qs_env, sub_env)
422
423 ! create full_kernel and admm_kernel within tddfpt_energies
424 kernel_env%full_kernel => full_kernel_env
425 kernel_env%admm_kernel => kernel_env_admm_aux
426 NULLIFY (kernel_env%stda_kernel)
427 IF (do_hfxsr) THEN
428 ! work matrices for SR HFX
429 CALL hfxsr_create_work_matrices(work_matrices, qs_env, full_kernel_env%admm_env)
430 END IF
431 IF (do_hfxlr) THEN
432 ! calculate S_half and Lowdin MO coefficients
433 CALL get_lowdin_mo_coefficients(qs_env, sub_env, work_matrices)
434 END IF
435 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
436 ! setup for kernel_stda outside tddfpt_energies
437 CALL cp_fm_get_info(gs_mos(1)%mos_occ, nrow_global=nao)
438 nactive = tddfpt_control%nactive
439 CALL allocate_stda_env(qs_env, stda_kernel, nao, nactive)
440 ! sTDA parameters
441 CALL stda_init_param(qs_env, stda_kernel, tddfpt_control%stda_control)
442 ! allocate pools and work matrices
443 nstates = tddfpt_control%nstates
444 CALL stda_create_work_matrices(work_matrices, gs_mos, nstates, qs_env, sub_env)
445 !
446 CALL stda_init_matrices(qs_env, stda_kernel, sub_env, &
447 work_matrices, tddfpt_control)
448 !
449 kernel_env%stda_kernel => stda_kernel
450 NULLIFY (kernel_env%full_kernel)
451 NULLIFY (kernel_env%admm_kernel)
452 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_none) THEN
453 ! allocate pools and work matrices
454 nstates = tddfpt_control%nstates
455 CALL stda_create_work_matrices(work_matrices, gs_mos, nstates, qs_env, sub_env)
456 NULLIFY (kernel_env%full_kernel)
457 NULLIFY (kernel_env%admm_kernel)
458 NULLIFY (kernel_env%stda_kernel)
459 END IF
460
461 IF (do_sf) THEN
462 ! only alpha -> beta excitations are considered in spin-flip TDDFT
463 ALLOCATE (evects(1, nstates))
464 ELSE
465 ALLOCATE (evects(nspins, nstates))
466 END IF
467 ALLOCATE (evals(nstates))
468 ALLOCATE (s_evects(SIZE(evects, 1), nstates))
469
470 DO istate = 1, nstates
471 DO ispin = 1, SIZE(evects, 1)
472 CALL fm_pool_create_fm( &
473 work_matrices%fm_pool_ao_mo_active(ispin)%pool, &
474 s_evects(ispin, istate))
475 END DO
476 END DO
477
478 IF (.NOT. do_soc) THEN
479 ! compute tddfpt excitation energies of multiplicity mult
480 CALL tddfpt_energies(qs_env, nstates, nspins, work_matrices, &
481 tddfpt_control, logger, tddfpt_print_section, evects, evals, &
482 gs_mos, tddfpt_section, s_evects, matrix_s, kernel_env, matrix_ks, &
483 sub_env, ostrength, dipole_op_mos_occ, mult, xc_section, full_kernel_env, &
484 kernel_env_admm_aux)
485 ELSE
486 CALL tddfpt_soc_energies(qs_env, nstates, work_matrices, &
487 tddfpt_control, logger, tddfpt_print_section, &
488 evects, evals, ostrength, &
489 gs_mos, tddfpt_section, s_evects, matrix_s, kernel_env, matrix_ks, &
490 sub_env, dipole_op_mos_occ, lmult_tmp, xc_section, full_kernel_env, &
491 kernel_env_admm_aux)
492 END IF
493
494 !print forces for selected states
495 IF (calc_forces) THEN
496 CALL tddfpt_print_forces(qs_env, evects, evals, ostrength, &
497 tddfpt_print_section, gs_mos, &
498 kernel_env, sub_env, work_matrices)
499 END IF
500
501 ! excited state potential energy surface
502 IF (qs_env%excited_state) THEN
503 IF (sub_env%is_split) THEN
504 CALL cp_abort(__location__, &
505 "Excited state forces not possible when states"// &
506 " are distributed to different CPU pools.")
507 END IF
508 ! for gradients unshifted KS matrix
509 IF (ASSOCIATED(matrix_ks_oep)) CALL get_qs_env(qs_env, matrix_ks=matrix_ks)
510 CALL get_qs_env(qs_env, exstate_env=ex_env)
511 state_change = .false.
512 IF (ex_env%state > 0) THEN
513 my_state = ex_env%state
514 ELSEIF (ex_env%state < 0) THEN
515 ! state following
516 ALLOCATE (my_mos(nspins))
517 DO ispin = 1, nspins
518 my_mos(ispin) = gs_mos(ispin)%mos_occ
519 END DO
520 my_state = abs(ex_env%state)
521 CALL assign_state(qs_env, matrix_s, evects, my_mos, ex_env%wfn_history, my_state)
522 DEALLOCATE (my_mos)
523 IF (my_state /= abs(ex_env%state)) THEN
524 state_change = .true.
525 old_state = abs(ex_env%state)
526 END IF
527 ex_env%state = -my_state
528 ELSE
529 CALL cp_warn(__location__, &
530 "Active excited state not assigned. Use the first state.")
531 my_state = 1
532 END IF
533 cpassert(my_state > 0)
534 IF (my_state > nstates) THEN
535 CALL cp_warn(__location__, &
536 "There were not enough excited states calculated.")
537 cpabort("excited state potential energy surface")
538 END IF
539 !
540 ! energy
541 ex_env%evalue = evals(my_state)
542 ! excitation vector
543 CALL cp_fm_release(ex_env%evect)
544 ALLOCATE (ex_env%evect(SIZE(evects, 1)))
545 DO ispin = 1, SIZE(evects, 1)
546 CALL cp_fm_get_info(matrix=evects(ispin, 1), &
547 matrix_struct=matrix_struct)
548 CALL cp_fm_create(ex_env%evect(ispin), matrix_struct)
549 CALL cp_fm_to_fm(evects(ispin, my_state), ex_env%evect(ispin))
550 END DO
551
552 IF (log_unit > 0) THEN
553 gsval = ex_env%wfn_history%gsval
554 gsmin = ex_env%wfn_history%gsmin
555 xsval = ex_env%wfn_history%xsval
556 WRITE (log_unit, "(1X,A,T40,F10.6,A,T62,F10.6,A)") "Ground state orbital alignment:", &
557 gsmin, "[MinVal]", gsval, "[Average]"
558 WRITE (log_unit, "(1X,A,T71,F10.6)") "Excitation vector alignment:", xsval
559 IF (state_change) THEN
560 WRITE (log_unit, "(1X,A,I5,T60,A14,T76,I5)") &
561 "Target state has been changed from state ", &
562 old_state, " to new state ", my_state
563 END IF
564 WRITE (log_unit, "(1X,A,I4,A,F12.5,A)") "Calculate properties for state:", &
565 my_state, " with excitation energy ", ex_env%evalue*evolt, " eV"
566 END IF
567
568 ! Calculate response vector
569 IF (calc_forces) THEN
570 CALL tddfpt_forces_main(qs_env, gs_mos, ex_env, kernel_env, &
571 sub_env, work_matrices)
572 END IF
573 END IF
574
575 ! share evals, evects and mo_coefs with rixs
576 IF (do_rixs) THEN
577 ! copy evals
578 valence_state%nstates = nstates
579 ALLOCATE (valence_state%evals(SIZE(evals)))
580 valence_state%evals(:) = evals(:)
581
582 ALLOCATE (valence_state%evects(nspins, nstates))
583 ALLOCATE (valence_state%mos_active(nspins))
584 DO ispin = 1, nspins
585 ! copy evects
586 DO istate = 1, nstates
587 CALL cp_fm_get_info(matrix=evects(ispin, istate), &
588 matrix_struct=matrix_struct)
589 CALL cp_fm_create(valence_state%evects(ispin, istate), matrix_struct)
590 CALL cp_fm_to_fm(evects(ispin, istate), valence_state%evects(ispin, istate))
591 END DO
592 ! copy mos_occ
593 CALL cp_fm_get_info(matrix=gs_mos(ispin)%mos_active, &
594 matrix_struct=matrix_struct)
595 CALL cp_fm_create(valence_state%mos_active(ispin), matrix_struct)
596 CALL cp_fm_to_fm(gs_mos(ispin)%mos_active, valence_state%mos_active(ispin))
597 END DO
598 END IF
599
600 ! clean up
601 CALL cp_fm_release(evects)
602 CALL cp_fm_release(s_evects)
603
604 CALL cp_print_key_finished_output(log_unit, &
605 logger, &
606 tddfpt_print_section, &
607 "PROGRAM_BANNER")
608
609 DEALLOCATE (evals, ostrength)
610
611 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
612 IF (do_admm) CALL release_kernel_env(kernel_env%admm_kernel)
613 IF (tddfpt_control%do_lrigpw) THEN
614 CALL lri_env_release(kernel_env%full_kernel%lri_env)
615 DEALLOCATE (kernel_env%full_kernel%lri_env)
616 CALL lri_density_release(kernel_env%full_kernel%lri_density)
617 DEALLOCATE (kernel_env%full_kernel%lri_density)
618 END IF
619 CALL release_kernel_env(kernel_env%full_kernel)
620 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
621 CALL deallocate_stda_env(stda_kernel)
622 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_none) THEN
623 !
624 ELSE
625 cpabort('Unknown kernel type')
626 END IF
627 CALL tddfpt_release_work_matrices(work_matrices, sub_env)
628 CALL tddfpt_sub_env_release(sub_env)
629
630 CALL cp_fm_release(dipole_op_mos_occ)
631
632 DO ispin = nspins, 1, -1
633 CALL tddfpt_release_ground_state_mos(gs_mos(ispin))
634 END DO
635 DEALLOCATE (gs_mos)
636
637 IF (ASSOCIATED(matrix_ks_oep)) &
638 CALL dbcsr_deallocate_matrix_set(matrix_ks_oep)
639
640 CALL timestop(handle)
641
642 END SUBROUTINE tddfpt
643
644! **************************************************************************************************
645!> \brief TDDFPT input
646!> \param qs_env Quickstep environment
647!> \param tddfpt_section ...
648!> \param tddfpt_control ...
649!> \param do_hfx ...
650!> \param do_admm ...
651!> \param do_exck ...
652!> \param do_hfxsr ...
653!> \param do_hfxlr ...
654!> \param xc_section ...
655!> \param tddfpt_print_section ...
656!> \param lri_section ...
657!> \param hfxsr_section ...
658! **************************************************************************************************
659 SUBROUTINE tddfpt_input(qs_env, tddfpt_section, tddfpt_control, do_hfx, do_admm, do_exck, &
660 do_hfxsr, do_hfxlr, xc_section, tddfpt_print_section, lri_section, &
661 hfxsr_section)
662 TYPE(qs_environment_type), POINTER :: qs_env
663 TYPE(section_vals_type), POINTER :: tddfpt_section
664 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
665 LOGICAL, INTENT(INOUT) :: do_hfx, do_admm, do_exck, do_hfxsr, &
666 do_hfxlr
667 TYPE(section_vals_type), POINTER :: xc_section, tddfpt_print_section, &
668 lri_section, hfxsr_section
669
670 CHARACTER(len=20) :: nstates_str
671 LOGICAL :: exar, exf, exgcp, exhf, exhfxk, exk, &
672 explicit, explicit_root, expot, exvdw, &
673 exwfn, found, same_hfx, use_real_wfn
674 REAL(kind=dp) :: c_hf
675 TYPE(dft_control_type), POINTER :: dft_control
676 TYPE(kpoint_type), POINTER :: kpoints
677 TYPE(section_vals_type), POINTER :: hfx_section, hfx_section_gs, input, &
678 print_sub, xc_root, xc_sub
679
680 NULLIFY (dft_control, input, kpoints)
681 CALL get_qs_env(qs_env, dft_control=dft_control, input=input, kpoints=kpoints)
682
683 IF (dft_control%nimages > 1) THEN
684 IF (tddfpt_control%kernel /= tddfpt_kernel_none) &
685 cpabort("TDDFPT with k-points currently supports only KERNEL NONE")
686 CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
687 IF (use_real_wfn) &
688 cpabort("K-point TDDFPT requires complex wavefunctions")
689 IF (tddfpt_control%spinflip /= no_sf_tddfpt) &
690 cpabort("Spin-flip TDDFPT is not implemented for k-points")
691 IF (tddfpt_control%do_smearing) &
692 cpabort("Smeared-occupation TDDFPT is not implemented for k-points")
693 IF (tddfpt_control%oe_corr /= oe_none) &
694 cpabort("Orbital-energy-corrected TDDFPT is not implemented for k-points")
695 IF (tddfpt_control%dipole_form /= 0 .AND. &
696 tddfpt_control%dipole_form /= tddfpt_dipole_velocity .AND. &
697 tddfpt_control%dipole_form /= tddfpt_dipole_scf_moment) &
698 cpabort("K-point TDDFPT supports only velocity-form or SCF_MOMENT transition dipoles")
699 END IF
700
701 IF (tddfpt_control%nstates <= 0) THEN
702 CALL integer_to_string(tddfpt_control%nstates, nstates_str)
703 CALL cp_warn(__location__, "TDDFPT calculation was requested for "// &
704 trim(nstates_str)//" excited states: nothing to do.")
705 RETURN
706 END IF
707
708 NULLIFY (tddfpt_print_section)
709 tddfpt_print_section => section_vals_get_subs_vals(tddfpt_section, "PRINT")
710
711 IF (dft_control%nimages > 1) THEN
712 IF (tddfpt_control%do_exciton_descriptors .OR. &
713 tddfpt_control%do_directional_exciton_descriptors) &
714 cpabort("Exciton descriptors are not implemented for k-point TDDFPT")
715 print_sub => section_vals_get_subs_vals(tddfpt_print_section, "NTO_ANALYSIS")
716 CALL section_vals_get(print_sub, explicit=explicit)
717 IF (explicit) cpabort("NTO analysis is not implemented for k-point TDDFPT")
718 print_sub => section_vals_get_subs_vals(tddfpt_print_section, "NAMD_PRINT")
719 CALL section_vals_get(print_sub, explicit=explicit)
720 IF (explicit) cpabort("NAMD_PRINT is not implemented for k-point TDDFPT")
721 END IF
722
723 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
724 NULLIFY (xc_root)
725 xc_root => section_vals_get_subs_vals(tddfpt_section, "XC")
726 CALL section_vals_get(xc_root, explicit=explicit_root)
727 NULLIFY (xc_section)
728 IF (explicit_root) THEN
729 ! No ADIABATIC_RESCALING option possible
730 NULLIFY (xc_sub)
731 xc_sub => section_vals_get_subs_vals(xc_root, "ADIABATIC_RESCALING")
732 CALL section_vals_get(xc_sub, explicit=exar)
733 IF (exar) THEN
734 CALL cp_warn(__location__, "TDDFPT Kernel with ADIABATIC_RESCALING not possible.")
735 cpabort("TDDFPT Input")
736 END IF
737 ! No GCP_POTENTIAL option possible
738 NULLIFY (xc_sub)
739 xc_sub => section_vals_get_subs_vals(xc_root, "GCP_POTENTIAL")
740 CALL section_vals_get(xc_sub, explicit=exgcp)
741 IF (exgcp) THEN
742 CALL cp_warn(__location__, "TDDFPT Kernel with GCP_POTENTIAL not possible.")
743 cpabort("TDDFPT Input")
744 END IF
745 ! No VDW_POTENTIAL option possible
746 NULLIFY (xc_sub)
747 xc_sub => section_vals_get_subs_vals(xc_root, "VDW_POTENTIAL")
748 CALL section_vals_get(xc_sub, explicit=exvdw)
749 IF (exvdw) THEN
750 CALL cp_warn(__location__, "TDDFPT Kernel with VDW_POTENTIAL not possible.")
751 cpabort("TDDFPT Input")
752 END IF
753 ! No WF_CORRELATION option possible
754 NULLIFY (xc_sub)
755 xc_sub => section_vals_get_subs_vals(xc_root, "WF_CORRELATION")
756 CALL section_vals_get(xc_sub, explicit=exwfn)
757 IF (exwfn) THEN
758 CALL cp_warn(__location__, "TDDFPT Kernel with WF_CORRELATION not possible.")
759 cpabort("TDDFPT Input")
760 END IF
761 ! No XC_POTENTIAL option possible
762 NULLIFY (xc_sub)
763 xc_sub => section_vals_get_subs_vals(xc_root, "XC_POTENTIAL")
764 CALL section_vals_get(xc_sub, explicit=expot)
765 IF (expot) THEN
766 CALL cp_warn(__location__, "TDDFPT Kernel with XC_POTENTIAL not possible.")
767 cpabort("TDDFPT Input")
768 END IF
769 !
770 NULLIFY (xc_sub)
771 xc_sub => section_vals_get_subs_vals(xc_root, "XC_FUNCTIONAL")
772 CALL section_vals_get(xc_sub, explicit=exf)
773 NULLIFY (xc_sub)
774 xc_sub => section_vals_get_subs_vals(xc_root, "XC_KERNEL")
775 CALL section_vals_get(xc_sub, explicit=exk)
776 IF ((exf .AND. exk) .OR. .NOT. (exf .OR. exk)) THEN
777 CALL cp_warn(__location__, "TDDFPT Kernel needs XC_FUNCTIONAL or XC_KERNEL section.")
778 cpabort("TDDFPT Input")
779 END IF
780 NULLIFY (xc_sub)
781 xc_sub => section_vals_get_subs_vals(xc_root, "HF")
782 CALL section_vals_get(xc_sub, explicit=exhf)
783 NULLIFY (xc_sub)
784 xc_sub => section_vals_get_subs_vals(xc_root, "HFX_KERNEL")
785 CALL section_vals_get(xc_sub, explicit=exhfxk)
786 !
787 xc_section => xc_root
788 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
789 CALL section_vals_get(hfx_section, explicit=do_hfx)
790 IF (do_hfx) THEN
791 CALL section_vals_val_get(hfx_section, "FRACTION", r_val=c_hf)
792 do_hfx = (c_hf /= 0.0_dp)
793 END IF
794 !TDDFPT only works if the kernel has the same HF section as the DFT%XC one
795 IF (do_hfx) THEN
796 hfx_section_gs => section_vals_get_subs_vals(input, "DFT%XC%HF")
797 CALL compare_hfx_sections(hfx_section, hfx_section_gs, same_hfx)
798 IF (.NOT. same_hfx) THEN
799 cpabort("TDDFPT Kernel must use the same HF section as DFT%XC or no HF at all.")
800 END IF
801 END IF
802
803 do_admm = do_hfx .AND. dft_control%do_admm
804 IF (do_admm) THEN
805 ! 'admm_env%xc_section_primary' and 'admm_env%xc_section_aux' need to be redefined
806 CALL cp_abort(__location__, &
807 "ADMM is not implemented for a TDDFT kernel XC-functional which is different from "// &
808 "the one used for the ground-state calculation. A ground-state 'admm_env' cannot be reused.")
809 END IF
810 ! SET HFX_KERNEL and/or XC_KERNEL
811 IF (exk) THEN
812 do_exck = .true.
813 ELSE
814 do_exck = .false.
815 END IF
816 IF (exhfxk) THEN
817 xc_sub => section_vals_get_subs_vals(xc_root, "HFX_KERNEL")
818 CALL section_vals_val_get(xc_sub, "DO_HFXSR", l_val=do_hfxsr)
819 xc_sub => section_vals_get_subs_vals(xc_root, "HFX_KERNEL%HFXLR")
820 CALL section_vals_get(xc_sub, explicit=do_hfxlr)
821 ELSE
822 do_hfxsr = .false.
823 do_hfxlr = .false.
824 END IF
825 ELSE
826 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
827 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
828 CALL section_vals_get(hfx_section, explicit=do_hfx)
829 IF (do_hfx) THEN
830 CALL section_vals_val_get(hfx_section, "FRACTION", r_val=c_hf)
831 do_hfx = (c_hf /= 0.0_dp)
832 END IF
833 do_admm = do_hfx .AND. dft_control%do_admm
834 do_exck = .false.
835 do_hfxsr = .false.
836 do_hfxlr = .false.
837 END IF
838 ELSE
839 do_hfx = .false.
840 do_admm = .false.
841 do_exck = .false.
842 do_hfxsr = .false.
843 do_hfxlr = .false.
844 END IF
845
846 ! reset rks_triplets if UKS is in use
847 IF (tddfpt_control%rks_triplets .AND. dft_control%nspins > 1) THEN
848 tddfpt_control%rks_triplets = .false.
849 CALL cp_warn(__location__, "Keyword RKS_TRIPLETS has been ignored for spin-polarised calculations")
850 END IF
851
852 ! lri input
853 IF (tddfpt_control%do_lrigpw) THEN
854 lri_section => section_vals_get_subs_vals(tddfpt_section, "LRIGPW")
855 END IF
856
857 ! set defaults for short range HFX
858 NULLIFY (hfxsr_section)
859 IF (do_hfxsr) THEN
860 hfxsr_section => section_vals_get_subs_vals(tddfpt_section, "XC%HFX_KERNEL%HF")
861 CALL section_vals_get(hfxsr_section, explicit=found)
862 IF (.NOT. found) THEN
863 cpabort("HFXSR option needs &HF section defined")
864 END IF
865 CALL section_vals_val_get(hfxsr_section, "INTERACTION_POTENTIAL%POTENTIAL_TYPE", explicit=found)
866 IF (.NOT. found) THEN
867 CALL section_vals_val_set(hfxsr_section, "INTERACTION_POTENTIAL%POTENTIAL_TYPE", &
868 i_val=do_potential_truncated)
869 END IF
870 CALL section_vals_val_get(hfxsr_section, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", explicit=found)
871 IF (.NOT. found) THEN
872 CALL section_vals_val_set(hfxsr_section, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", r_val=7.5589_dp)
873 END IF
874 CALL section_vals_val_get(hfxsr_section, "RI%_SECTION_PARAMETERS_", l_val=found)
875 IF (found) THEN
876 CALL cp_abort(__location__, "Short range TDA kernel with RI not possible")
877 END IF
878 END IF
879
880 END SUBROUTINE tddfpt_input
881
882! **************************************************************************************************
883!> \brief ...
884!> \param log_unit ...
885!> \param dft_control ...
886!> \param tddfpt_control ...
887!> \param xc_section ...
888! **************************************************************************************************
889 SUBROUTINE kernel_info(log_unit, dft_control, tddfpt_control, xc_section)
890 INTEGER, INTENT(IN) :: log_unit
891 TYPE(dft_control_type), POINTER :: dft_control
892 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
893 TYPE(section_vals_type), POINTER :: xc_section
894
895 CHARACTER(LEN=4) :: ktype
896 LOGICAL :: lsd
897
898 lsd = (dft_control%nspins > 1)
899 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
900 ktype = "FULL"
901 IF (log_unit > 0) THEN
902 WRITE (log_unit, "(T2,A,T77,A4)") "KERNEL|", trim(ktype)
903 CALL xc_write(log_unit, xc_section, lsd)
904 IF (tddfpt_control%do_hfx) THEN
905 IF (tddfpt_control%do_admm) THEN
906 WRITE (log_unit, "(T2,A,T62,A19)") "KERNEL|", "ADMM Exact Exchange"
907 IF (tddfpt_control%admm_xc_correction) THEN
908 WRITE (log_unit, "(T2,A,T60,A21)") "KERNEL|", "Apply ADMM Kernel XC Correction"
909 END IF
910 IF (tddfpt_control%admm_symm) THEN
911 WRITE (log_unit, "(T2,A,T60,A21)") "KERNEL|", "Symmetric ADMM Kernel"
912 END IF
913 ELSE
914 WRITE (log_unit, "(T2,A,T67,A14)") "KERNEL|", "Exact Exchange"
915 END IF
916 END IF
917 IF (tddfpt_control%do_hfxsr) THEN
918 WRITE (log_unit, "(T2,A,T43,A38)") "KERNEL|", "Short range HFX approximation"
919 END IF
920 IF (tddfpt_control%do_hfxlr) THEN
921 WRITE (log_unit, "(T2,A,T43,A38)") "KERNEL|", "Long range HFX approximation"
922 END IF
923 IF (tddfpt_control%do_lrigpw) THEN
924 WRITE (log_unit, "(T2,A,T42,A39)") "KERNEL|", "LRI approximation of transition density"
925 END IF
926 END IF
927 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
928 ktype = "sTDA"
929 IF (log_unit > 0) THEN
930 WRITE (log_unit, "(T2,A,T77,A4)") "KERNEL|", trim(ktype)
931 IF (tddfpt_control%stda_control%do_ewald) THEN
932 WRITE (log_unit, "(T2,A,T78,A3)") "KERNEL| Coulomb term uses Ewald summation"
933 ELSE
934 WRITE (log_unit, "(T2,A,T78,A3)") "KERNEL| Coulomb term uses direct summation (MIC)"
935 END IF
936 IF (tddfpt_control%stda_control%do_exchange) THEN
937 WRITE (log_unit, "(T2,A,T78,A3)") "KERNEL| Exact exchange term", "YES"
938 WRITE (log_unit, "(T2,A,T71,F10.3)") "KERNEL| Short range HFX fraction:", &
939 tddfpt_control%stda_control%hfx_fraction
940 ELSE
941 WRITE (log_unit, "(T2,A,T79,A2)") "KERNEL| Exact exchange term", "NO"
942 END IF
943 WRITE (log_unit, "(T2,A,T66,E15.3)") "KERNEL| Transition density filter", &
944 tddfpt_control%stda_control%eps_td_filter
945 END IF
946 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_none) THEN
947 ktype = "NONE"
948 IF (log_unit > 0) THEN
949 WRITE (log_unit, "(T2,A,T77,A4)") "KERNEL|", trim(ktype)
950 END IF
951 ELSE
952 !CPABORT("Unknown kernel")
953 END IF
954 !
955 IF (log_unit > 0) THEN
956 IF (tddfpt_control%rks_triplets) THEN
957 WRITE (log_unit, "(T2,A,T74,A7)") "KERNEL| Spin symmetry of excitations", "Triplet"
958 ELSE IF (lsd) THEN
959 ! Spin-conserving excitations where requested
960 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
961 WRITE (log_unit, "(T2,A,T69,A12)") "KERNEL| Spin symmetry of excitations", "Unrestricted"
962 ! Spin-flip excitations with collinear exchange-correlation kernel requested
963 ELSE IF (tddfpt_control%spinflip == tddfpt_sf_col) THEN
964 WRITE (log_unit, "(T2,A,T72,A9)") "KERNEL| Spin flip", "Collinear"
965 ! Spin-flip excitations with noncollinear exchange-correlation kernel requested
966 ELSE IF (tddfpt_control%spinflip == tddfpt_sf_noncol) THEN
967 WRITE (log_unit, "(T2,A,T69,A12)") "KERNEL| Spin flip", "Noncollinear"
968 END IF
969 ELSE
970 WRITE (log_unit, "(T2,A,T74,A7)") "KERNEL| Spin symmetry of excitations", "Singlet"
971 END IF
972 WRITE (log_unit, "(T2,A,T73,I8)") "TDDFPT| Number of states calculated", tddfpt_control%nstates
973 WRITE (log_unit, "(T2,A,T73,I8)") "TDDFPT| Number of Davidson iterations", tddfpt_control%niters
974 WRITE (log_unit, "(T2,A,T66,E15.3)") "TDDFPT| Davidson iteration convergence", tddfpt_control%conv
975 WRITE (log_unit, "(T2,A,T73,I8)") "TDDFPT| Max. number of Krylov space vectors", tddfpt_control%nkvs
976 END IF
977
978 END SUBROUTINE kernel_info
979
980! **************************************************************************************************
981!> \brief Print independent-particle vertical transitions for k-point calculations.
982!> \param qs_env ...
983!> \param logger ...
984!> \param tddfpt_control ...
985! **************************************************************************************************
986 SUBROUTINE tddfpt_kpoint_independent_particle(qs_env, logger, tddfpt_control)
987 TYPE(qs_environment_type), POINTER :: qs_env
988 TYPE(cp_logger_type), POINTER :: logger
989 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
990
991 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_kpoint_independent_particle'
992
993 COMPLEX(KIND=dp), ALLOCATABLE, &
994 DIMENSION(:, :, :, :, :) :: kpoint_dipole
995 INTEGER :: handle, ideriv, ikp, ikp_local, iocc, ispin, istate, itrans, ivirt, log_unit, &
996 nao, nkp, nkp_local, nspins, nstates, ntrans_kpoint, ntrans_spin, ntrans_total, &
997 spin_offset, trans_index
998 INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
999 INTEGER, DIMENSION(2) :: kp_range
1000 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
1001 INTEGER, DIMENSION(maxspins) :: homo_spin, nao_spin, nmo_spin, nvirt_spin
1002 LOGICAL :: my_kpgrp, use_scf_moment_dipoles
1003 REAL(kind=dp) :: checksum, dipole_im, dipole_re, fsum, &
1004 gap, oscillator_factor, spin_factor
1005 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues_kp, evals, &
1006 oscillator_strength, transition_energy
1007 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: transition_dipole_im, &
1008 transition_dipole_re
1009 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues, wkp
1010 REAL(kind=dp), DIMENSION(nderivs) :: transition_dipole_abs
1011 TYPE(cp_blacs_env_type), POINTER :: blacs_env, blacs_env_all
1012 TYPE(cp_fm_struct_type), POINTER :: fm_struct, moment_struct
1013 TYPE(cp_fm_type) :: fm_dummy, fm_tmp, mo_coeff_im_global, &
1014 mo_coeff_re_global, moment_im, &
1015 moment_re
1016 TYPE(cp_fm_type), POINTER :: mo_coeff_im, mo_coeff_re
1017 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: overlap_deriv
1018 TYPE(dbcsr_type), POINTER :: cmatrix, rmatrix
1019 TYPE(dft_control_type), POINTER :: dft_control
1020 TYPE(kpoint_env_p_type), DIMENSION(:), POINTER :: kp_env
1021 TYPE(kpoint_env_type), POINTER :: kp
1022 TYPE(kpoint_type), POINTER :: kpoints
1023 TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos_kp
1024 TYPE(mp_para_env_type), POINTER :: para_env, para_env_inter_kp, para_env_kp
1025 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1026 POINTER :: sab_kp, sab_orb
1027 TYPE(qs_ks_env_type), POINTER :: ks_env
1028
1029 CALL timeset(routinen, handle)
1030
1031 NULLIFY (blacs_env, blacs_env_all, cell_to_index, cmatrix, dft_control, eigenvalues, &
1032 fm_struct, kp, kp_env, kpoints, ks_env, mo_coeff_im, mo_coeff_re, &
1033 moment_struct, mos_kp, overlap_deriv, para_env, para_env_inter_kp, para_env_kp, &
1034 rmatrix, sab_kp, sab_orb, wkp)
1035 CALL get_qs_env(qs_env, dft_control=dft_control, kpoints=kpoints, ks_env=ks_env, &
1036 sab_orb=sab_orb)
1037 cpassert(ASSOCIATED(kpoints))
1038
1039 CALL get_kpoint_info(kpoints, nkp=nkp, kp_range=kp_range, kp_env=kp_env, &
1040 para_env=para_env, blacs_env_all=blacs_env_all, &
1041 para_env_inter_kp=para_env_inter_kp, para_env_kp=para_env_kp, &
1042 blacs_env=blacs_env, wkp=wkp, cell_to_index=cell_to_index, &
1043 sab_nl=sab_kp)
1044 cpassert(ASSOCIATED(para_env))
1045 cpassert(ASSOCIATED(para_env_inter_kp))
1046 cpassert(ASSOCIATED(para_env_kp))
1047 cpassert(ASSOCIATED(blacs_env_all))
1048 cpassert(ASSOCIATED(blacs_env))
1049 cpassert(ASSOCIATED(kp_env))
1050 cpassert(ASSOCIATED(ks_env))
1051 cpassert(ASSOCIATED(sab_orb))
1052 cpassert(ASSOCIATED(sab_kp))
1053 cpassert(ASSOCIATED(cell_to_index))
1054
1055 nspins = dft_control%nspins
1056 nmo_spin = 0
1057 homo_spin = 0
1058 nao_spin = 0
1059 nkp_local = max(0, kp_range(2) - kp_range(1) + 1)
1060 IF (nkp_local > 0) THEN
1061 kp => kp_env(1)%kpoint_env
1062 mos_kp => kp%mos
1063 cpassert(ASSOCIATED(mos_kp))
1064 cpassert(SIZE(mos_kp, 2) == nspins)
1065 DO ispin = 1, nspins
1066 CALL get_mo_set(mos_kp(1, ispin), nmo=nmo_spin(ispin), homo=homo_spin(ispin), &
1067 nao=nao_spin(ispin))
1068 END DO
1069 END IF
1070 CALL para_env%max(nmo_spin)
1071 CALL para_env%max(homo_spin)
1072 CALL para_env%max(nao_spin)
1073
1074 ntrans_kpoint = 0
1075 DO ispin = 1, nspins
1076 nvirt_spin(ispin) = nmo_spin(ispin) - homo_spin(ispin)
1077 IF (homo_spin(ispin) <= 0 .OR. nvirt_spin(ispin) <= 0) &
1078 cpabort("At least one occupied and one unoccupied MO are required for k-point TDDFPT")
1079 ntrans_kpoint = ntrans_kpoint + homo_spin(ispin)*nvirt_spin(ispin)
1080 END DO
1081 ntrans_total = nkp*ntrans_kpoint
1082 IF (ntrans_total <= 0) &
1083 cpabort("No independent-particle k-point transitions available")
1084
1085 ALLOCATE (transition_energy(ntrans_total), transition_dipole_re(ntrans_total, nderivs), &
1086 transition_dipole_im(ntrans_total, nderivs), oscillator_strength(ntrans_total), &
1087 inds(ntrans_total))
1088 transition_energy = 0.0_dp
1089 transition_dipole_re = 0.0_dp
1090 transition_dipole_im = 0.0_dp
1091 oscillator_strength = 0.0_dp
1092 use_scf_moment_dipoles = (tddfpt_control%dipole_form == tddfpt_dipole_scf_moment)
1093 IF (use_scf_moment_dipoles) THEN
1094 CALL cp_warn(__location__, "SCF_MOMENT k-point dipoles use direct SCF MO matrix "// &
1095 "elements; compare folded energy blocks, not individual degenerate states.")
1096 CALL qs_moment_kpoints_scf_mos(qs_env, kpoint_dipole)
1097 END IF
1098
1099 IF (.NOT. use_scf_moment_dipoles) THEN
1100 CALL build_overlap_matrix(ks_env, matrixkp_s=overlap_deriv, nderivative=1, &
1101 basis_type_a="ORB", basis_type_b="ORB", sab_nl=sab_orb, &
1102 ext_kpoints=kpoints)
1103
1104 ALLOCATE (rmatrix, cmatrix)
1105 CALL dbcsr_create(rmatrix, template=overlap_deriv(1, 1)%matrix, &
1106 matrix_type=dbcsr_type_symmetric)
1107 CALL dbcsr_create(cmatrix, template=overlap_deriv(1, 1)%matrix, &
1108 matrix_type=dbcsr_type_antisymmetric)
1109 CALL cp_dbcsr_alloc_block_from_nbl(rmatrix, sab_kp)
1110 CALL cp_dbcsr_alloc_block_from_nbl(cmatrix, sab_kp)
1111 END IF
1112
1113 DO ikp = 1, nkp
1114 my_kpgrp = (ikp >= kp_range(1) .AND. ikp <= kp_range(2))
1115 IF (my_kpgrp) THEN
1116 ikp_local = ikp - kp_range(1) + 1
1117 kp => kp_env(ikp_local)%kpoint_env
1118 mos_kp => kp%mos
1119 ELSE
1120 NULLIFY (kp, mos_kp)
1121 END IF
1122 spin_offset = 0
1123 DO ispin = 1, nspins
1124 nao = nao_spin(ispin)
1125 ALLOCATE (eigenvalues_kp(nmo_spin(ispin)))
1126 eigenvalues_kp = 0.0_dp
1127
1128 IF (.NOT. use_scf_moment_dipoles) THEN
1129 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nmo_spin(ispin), &
1130 para_env=para_env, context=blacs_env_all)
1131 CALL cp_fm_create(mo_coeff_re_global, fm_struct)
1132 CALL cp_fm_create(mo_coeff_im_global, fm_struct)
1133 CALL cp_fm_create(fm_tmp, fm_struct)
1134 CALL cp_fm_struct_release(fm_struct)
1135 CALL cp_fm_struct_create(moment_struct, nrow_global=nmo_spin(ispin), &
1136 ncol_global=nmo_spin(ispin), para_env=para_env, &
1137 context=blacs_env_all)
1138 CALL cp_fm_create(moment_re, moment_struct)
1139 CALL cp_fm_create(moment_im, moment_struct)
1140 CALL cp_fm_struct_release(moment_struct)
1141 END IF
1142
1143 IF (my_kpgrp) THEN
1144 CALL get_mo_set(mos_kp(1, ispin), eigenvalues=eigenvalues)
1145 cpassert(ASSOCIATED(eigenvalues))
1146 IF (para_env_kp%is_source()) &
1147 eigenvalues_kp(1:nmo_spin(ispin)) = eigenvalues(1:nmo_spin(ispin))
1148 IF (.NOT. use_scf_moment_dipoles) THEN
1149 CALL get_mo_set(mos_kp(1, ispin), mo_coeff=mo_coeff_re)
1150 CALL get_mo_set(mos_kp(2, ispin), mo_coeff=mo_coeff_im)
1151 cpassert(ASSOCIATED(mo_coeff_re))
1152 cpassert(ASSOCIATED(mo_coeff_im))
1153 CALL cp_fm_copy_general(mo_coeff_re, mo_coeff_re_global, para_env)
1154 CALL cp_fm_copy_general(mo_coeff_im, mo_coeff_im_global, para_env)
1155 END IF
1156 ELSE IF (.NOT. use_scf_moment_dipoles) THEN
1157 CALL cp_fm_copy_general(fm_dummy, mo_coeff_re_global, para_env)
1158 CALL cp_fm_copy_general(fm_dummy, mo_coeff_im_global, para_env)
1159 END IF
1160 CALL para_env%sum(eigenvalues_kp)
1161
1162 spin_factor = 1.0_dp
1163 IF (nspins == 1) THEN
1164 IF (tddfpt_control%rks_triplets) THEN
1165 spin_factor = 0.0_dp
1166 ELSE
1167 spin_factor = 2.0_dp
1168 END IF
1169 END IF
1170
1171 DO ideriv = 1, nderivs
1172 IF (.NOT. use_scf_moment_dipoles) THEN
1173 CALL dbcsr_set(rmatrix, 0.0_dp)
1174 CALL dbcsr_set(cmatrix, 0.0_dp)
1175 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=overlap_deriv, &
1176 ispin=ideriv + 1, xkp=kpoints%xkp(:, ikp), &
1177 cell_to_index=cell_to_index, sab_nl=sab_kp)
1178
1179 CALL cp_dbcsr_sm_fm_multiply(rmatrix, mo_coeff_re_global, fm_tmp, nmo_spin(ispin))
1180 CALL parallel_gemm("T", "N", nmo_spin(ispin), nmo_spin(ispin), nao, &
1181 1.0_dp, mo_coeff_re_global, fm_tmp, 0.0_dp, moment_re)
1182 CALL parallel_gemm("T", "N", nmo_spin(ispin), nmo_spin(ispin), nao, &
1183 1.0_dp, mo_coeff_im_global, fm_tmp, 0.0_dp, moment_im)
1184
1185 CALL cp_dbcsr_sm_fm_multiply(rmatrix, mo_coeff_im_global, fm_tmp, nmo_spin(ispin))
1186 CALL parallel_gemm("T", "N", nmo_spin(ispin), nmo_spin(ispin), nao, &
1187 1.0_dp, mo_coeff_re_global, fm_tmp, 1.0_dp, moment_im)
1188 CALL parallel_gemm("T", "N", nmo_spin(ispin), nmo_spin(ispin), nao, &
1189 -1.0_dp, mo_coeff_im_global, fm_tmp, 1.0_dp, moment_re)
1190
1191 CALL cp_dbcsr_sm_fm_multiply(cmatrix, mo_coeff_re_global, fm_tmp, nmo_spin(ispin))
1192 CALL parallel_gemm("T", "N", nmo_spin(ispin), nmo_spin(ispin), nao, &
1193 1.0_dp, mo_coeff_re_global, fm_tmp, 1.0_dp, moment_im)
1194 CALL parallel_gemm("T", "N", nmo_spin(ispin), nmo_spin(ispin), nao, &
1195 -1.0_dp, mo_coeff_im_global, fm_tmp, 1.0_dp, moment_re)
1196
1197 CALL cp_dbcsr_sm_fm_multiply(cmatrix, mo_coeff_im_global, fm_tmp, nmo_spin(ispin))
1198 CALL parallel_gemm("T", "N", nmo_spin(ispin), nmo_spin(ispin), nao, &
1199 -1.0_dp, mo_coeff_re_global, fm_tmp, 1.0_dp, moment_re)
1200 CALL parallel_gemm("T", "N", nmo_spin(ispin), nmo_spin(ispin), nao, &
1201 -1.0_dp, mo_coeff_im_global, fm_tmp, 1.0_dp, moment_im)
1202 END IF
1203
1204 DO iocc = 1, homo_spin(ispin)
1205 DO ivirt = homo_spin(ispin) + 1, nmo_spin(ispin)
1206 trans_index = (ikp - 1)*ntrans_kpoint + spin_offset + &
1207 (iocc - 1)*nvirt_spin(ispin) + ivirt - homo_spin(ispin)
1208 gap = eigenvalues_kp(ivirt) - eigenvalues_kp(iocc)
1209 IF (gap <= 0.0_dp) &
1210 cpabort("K-point TDDFPT requires positive occupied-virtual energy gaps")
1211 IF (use_scf_moment_dipoles) THEN
1212 oscillator_factor = sqrt(spin_factor*wkp(ikp))
1213 dipole_re = real(kpoint_dipole(ispin, ikp, ideriv, iocc, ivirt), kind=dp)
1214 dipole_im = aimag(kpoint_dipole(ispin, ikp, ideriv, iocc, ivirt))
1215 ELSE
1216 oscillator_factor = sqrt(spin_factor*wkp(ikp))/gap
1217 CALL cp_fm_get_element(moment_re, ivirt, iocc, dipole_re)
1218 CALL cp_fm_get_element(moment_im, ivirt, iocc, dipole_im)
1219 END IF
1220 transition_dipole_re(trans_index, ideriv) = oscillator_factor*dipole_re
1221 transition_dipole_im(trans_index, ideriv) = oscillator_factor*dipole_im
1222 END DO
1223 END DO
1224 END DO
1225
1226 DO iocc = 1, homo_spin(ispin)
1227 DO ivirt = homo_spin(ispin) + 1, nmo_spin(ispin)
1228 trans_index = (ikp - 1)*ntrans_kpoint + spin_offset + &
1229 (iocc - 1)*nvirt_spin(ispin) + ivirt - homo_spin(ispin)
1230 transition_energy(trans_index) = eigenvalues_kp(ivirt) - eigenvalues_kp(iocc)
1231 oscillator_strength(trans_index) = 2.0_dp/3.0_dp*transition_energy(trans_index)* &
1232 sum(transition_dipole_re(trans_index, :)**2 + &
1233 transition_dipole_im(trans_index, :)**2)
1234 END DO
1235 END DO
1236 IF (.NOT. use_scf_moment_dipoles) THEN
1237 CALL cp_fm_release(moment_im)
1238 CALL cp_fm_release(moment_re)
1239 CALL cp_fm_release(fm_tmp)
1240 CALL cp_fm_release(mo_coeff_im_global)
1241 CALL cp_fm_release(mo_coeff_re_global)
1242 END IF
1243 DEALLOCATE (eigenvalues_kp)
1244 spin_offset = spin_offset + homo_spin(ispin)*nvirt_spin(ispin)
1245 END DO
1246 END DO
1247
1248 IF (any(transition_energy <= 0.0_dp)) &
1249 cpabort("K-point TDDFPT KERNEL NONE requires positive occupied-virtual energy gaps")
1250
1251 CALL sort(transition_energy, ntrans_total, inds)
1252 nstates = min(tddfpt_control%nstates, ntrans_total)
1253 IF (tddfpt_control%nstates > ntrans_total) THEN
1254 cpwarn("Requested more TDDFPT states than independent-particle k-point transitions")
1255 END IF
1256
1257 ALLOCATE (evals(nstates))
1258 evals(1:nstates) = transition_energy(1:nstates)
1259 checksum = sqrt(sum(evals**2))
1260
1261 log_unit = cp_logger_get_default_io_unit(logger)
1262 IF (log_unit > 0) THEN
1263 WRITE (log_unit, "(1X,A)") "", &
1264 "-------------------------------------------------------------------------------", &
1265 "- TDDFPT K-point Independent-particle Transitions -", &
1266 "-------------------------------------------------------------------------------"
1267 WRITE (log_unit, "(1X,A)") &
1268 "Only KERNEL NONE is active for k-point TDDFPT; transition dipole magnitudes are shown."
1269 WRITE (log_unit, '(/,T10,A,T19,A,T37,A,T69,A)') "State", "Excitation", &
1270 "Transition dipole (a.u.)", "Oscillator"
1271 WRITE (log_unit, '(T10,A,T19,A,T37,A,T49,A,T61,A,T67,A)') "number", "energy (eV)", &
1272 "x", "y", "z", "strength (a.u.)"
1273 WRITE (log_unit, '(T10,72("-"))')
1274 END IF
1275
1276 fsum = 0.0_dp
1277 DO istate = 1, nstates
1278 itrans = inds(istate) - 1
1279 ikp = itrans/ntrans_kpoint + 1
1280 itrans = mod(itrans, ntrans_kpoint)
1281 spin_offset = 0
1282 DO ispin = 1, nspins
1283 ntrans_spin = homo_spin(ispin)*nvirt_spin(ispin)
1284 IF (itrans < spin_offset + ntrans_spin) THEN
1285 itrans = itrans - spin_offset
1286 iocc = itrans/nvirt_spin(ispin) + 1
1287 ivirt = mod(itrans, nvirt_spin(ispin)) + homo_spin(ispin) + 1
1288 EXIT
1289 END IF
1290 spin_offset = spin_offset + ntrans_spin
1291 END DO
1292
1293 IF (log_unit > 0) THEN
1294 transition_dipole_abs(1:nderivs) = &
1295 sqrt(transition_dipole_re(inds(istate), 1:nderivs)**2 + &
1296 transition_dipole_im(inds(istate), 1:nderivs)**2)
1297 WRITE (log_unit, '(1X,A,T9,I7,T19,F11.5,T31,3(1X,ES11.4E2),T69,ES12.5E2)') &
1298 "TDDFPT|", istate, evals(istate)*evolt, transition_dipole_abs, &
1299 oscillator_strength(inds(istate))
1300 fsum = fsum + oscillator_strength(inds(istate))**2
1301 WRITE (log_unit, '(1X,A,T18,I7,T28,I7,T38,I7,T50,I7,T62,I7,T74,F10.5)') &
1302 "TDDFPT_KPOINT|", istate, ikp, ispin, iocc, ivirt, wkp(ikp)
1303 END IF
1304 END DO
1305
1306 IF (log_unit > 0) THEN
1307 WRITE (log_unit, '(/,T2,A,E16.8)') 'TDDFPT : CheckSum E = ', checksum
1308 WRITE (log_unit, '(T2,A,E16.8)') 'TDDFPT : CheckSum F = ', sqrt(fsum)
1309 WRITE (log_unit, "(1X,A)") &
1310 "-------------------------------------------------------------------------------"
1311 END IF
1312
1313 IF (use_scf_moment_dipoles) THEN
1314 DEALLOCATE (kpoint_dipole)
1315 ELSE
1316 CALL dbcsr_deallocate_matrix(rmatrix)
1317 CALL dbcsr_deallocate_matrix(cmatrix)
1318 CALL dbcsr_deallocate_matrix_set(overlap_deriv)
1319 END IF
1320
1321 DEALLOCATE (evals, inds, oscillator_strength, transition_dipole_im, transition_dipole_re, &
1322 transition_energy)
1323
1324 CALL timestop(handle)
1325
1326 END SUBROUTINE tddfpt_kpoint_independent_particle
1327
1328! **************************************************************************************************
1329!> \brief The energy calculation has been moved to its own subroutine
1330!> \param qs_env ...
1331!> \param nstates ...
1332!> \param nspins ...
1333!> \param work_matrices ...
1334!> \param tddfpt_control ...
1335!> \param logger ...
1336!> \param tddfpt_print_section ...
1337!> \param evects ...
1338!> \param evals ...
1339!> \param gs_mos ...
1340!> \param tddfpt_section ...
1341!> \param S_evects ...
1342!> \param matrix_s ...
1343!> \param kernel_env ...
1344!> \param matrix_ks ...
1345!> \param sub_env ...
1346!> \param ostrength ...
1347!> \param dipole_op_mos_occ ...
1348!> \param mult ...
1349!> \param xc_section ...
1350!> \param full_kernel_env ...
1351!> \param kernel_env_admm_aux ...
1352! **************************************************************************************************
1353 SUBROUTINE tddfpt_energies(qs_env, nstates, nspins, work_matrices, &
1354 tddfpt_control, logger, tddfpt_print_section, evects, evals, &
1355 gs_mos, tddfpt_section, S_evects, matrix_s, kernel_env, matrix_ks, &
1356 sub_env, ostrength, dipole_op_mos_occ, mult, xc_section, full_kernel_env, &
1357 kernel_env_admm_aux)
1358
1359 TYPE(qs_environment_type), POINTER :: qs_env
1360 INTEGER :: nstates, nspins
1361 TYPE(tddfpt_work_matrices) :: work_matrices
1362 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1363 TYPE(cp_logger_type), POINTER :: logger
1364 TYPE(section_vals_type), POINTER :: tddfpt_print_section
1365 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: evects
1366 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals
1367 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
1368 POINTER :: gs_mos
1369 TYPE(section_vals_type), POINTER :: tddfpt_section
1370 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: s_evects
1371 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1372 TYPE(kernel_env_type) :: kernel_env
1373 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1374 TYPE(tddfpt_subgroup_env_type) :: sub_env
1375 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ostrength
1376 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: dipole_op_mos_occ
1377 INTEGER :: mult
1378 TYPE(section_vals_type), POINTER :: xc_section
1379 TYPE(full_kernel_env_type), TARGET :: full_kernel_env, kernel_env_admm_aux
1380
1381 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_energies'
1382
1383 CHARACTER(len=20) :: nstates_str
1384 INTEGER :: energy_unit, handle, iter, log_unit, &
1385 niters, nocc, nstate_max, &
1386 nstates_read, nvirt
1387 LOGICAL :: do_admm, do_exck, do_soc, explicit
1388 REAL(kind=dp) :: conv
1389 TYPE(admm_type), POINTER :: admm_env
1390 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1391 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_oep
1392 TYPE(section_vals_type), POINTER :: lri_section, namd_print_section, &
1393 soc_section
1394
1395 CALL timeset(routinen, handle)
1396
1397 NULLIFY (admm_env, matrix_ks_oep)
1398 do_admm = tddfpt_control%do_admm
1399 IF (do_admm) CALL get_qs_env(qs_env, admm_env=admm_env)
1400
1401 ! setup for full_kernel and admm_kernel within tddfpt_energies due to dependence on multiplicity
1402 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
1403
1404 CALL tddfpt_construct_ground_state_orb_density( &
1405 rho_orb_struct=work_matrices%rho_orb_struct_sub, &
1406 rho_xc_struct=work_matrices%rho_xc_struct_sub, &
1407 is_rks_triplets=tddfpt_control%rks_triplets, &
1408 qs_env=qs_env, sub_env=sub_env, &
1409 wfm_rho_orb=work_matrices%rho_ao_orb_fm_sub)
1410
1411 IF (do_admm) THEN
1412 ! Full kernel with ADMM
1413 IF (tddfpt_control%admm_xc_correction) THEN
1414 CALL create_kernel_env(kernel_env=full_kernel_env, &
1415 rho_struct_sub=work_matrices%rho_orb_struct_sub, &
1416 xc_section=admm_env%xc_section_primary, &
1417 is_rks_triplets=tddfpt_control%rks_triplets, &
1418 sub_env=sub_env)
1419 ELSE
1420 CALL create_kernel_env(kernel_env=full_kernel_env, &
1421 rho_struct_sub=work_matrices%rho_orb_struct_sub, &
1422 xc_section=xc_section, &
1423 is_rks_triplets=tddfpt_control%rks_triplets, &
1424 sub_env=sub_env)
1425 END IF
1426
1427 CALL tddfpt_construct_aux_fit_density( &
1428 rho_orb_struct=work_matrices%rho_orb_struct_sub, &
1429 rho_aux_fit_struct=work_matrices%rho_aux_fit_struct_sub, &
1430 local_rho_set=sub_env%local_rho_set_admm, &
1431 qs_env=qs_env, sub_env=sub_env, &
1432 wfm_rho_orb=work_matrices%rho_ao_orb_fm_sub, &
1433 wfm_rho_aux_fit=work_matrices%rho_ao_aux_fit_fm_sub, &
1434 wfm_aux_orb=work_matrices%wfm_aux_orb_sub)
1435
1436 CALL create_kernel_env(kernel_env=kernel_env_admm_aux, &
1437 rho_struct_sub=work_matrices%rho_aux_fit_struct_sub, &
1438 xc_section=admm_env%xc_section_aux, &
1439 is_rks_triplets=tddfpt_control%rks_triplets, &
1440 sub_env=sub_env)
1441 kernel_env%full_kernel => full_kernel_env
1442 kernel_env%admm_kernel => kernel_env_admm_aux
1443 ELSE
1444 ! Full kernel
1445 CALL create_kernel_env(kernel_env=full_kernel_env, &
1446 rho_struct_sub=work_matrices%rho_orb_struct_sub, &
1447 xc_section=xc_section, &
1448 is_rks_triplets=tddfpt_control%rks_triplets, &
1449 sub_env=sub_env)
1450 kernel_env%full_kernel => full_kernel_env
1451 NULLIFY (kernel_env%admm_kernel)
1452 END IF
1453 ! Fxc from kernel definition
1454 do_exck = tddfpt_control%do_exck
1455 kernel_env%full_kernel%do_exck = do_exck
1456 ! initilize xc kernel
1457 IF (do_exck) THEN
1458 CALL create_fxc_kernel(work_matrices%rho_orb_struct_sub, work_matrices%fxc_rspace_sub, &
1459 xc_section, tddfpt_control%rks_triplets, sub_env, qs_env)
1460 END IF
1461 END IF
1462
1463 ! lri input
1464 IF (tddfpt_control%do_lrigpw) THEN
1465 lri_section => section_vals_get_subs_vals(tddfpt_section, "LRIGPW")
1466 CALL tddfpt2_lri_init(qs_env, kernel_env, lri_section, &
1467 tddfpt_print_section)
1468 END IF
1469
1470 !! Too many states can lead to Problems
1471 !! You should be warned if there are more states
1472 !! than occ-virt Combinations!!
1473 CALL cp_fm_get_info(gs_mos(1)%mos_occ, ncol_global=nocc)
1474 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
1475 CALL cp_fm_get_info(gs_mos(1)%mos_virt, ncol_global=nvirt)
1476 ELSE
1477 CALL cp_fm_get_info(gs_mos(2)%mos_virt, ncol_global=nvirt)
1478 END IF
1479 nstate_max = nocc*nvirt
1480 IF ((SIZE(gs_mos, 1) == 2) .AND. (tddfpt_control%spinflip == no_sf_tddfpt)) THEN
1481 CALL cp_fm_get_info(gs_mos(2)%mos_occ, ncol_global=nocc)
1482 CALL cp_fm_get_info(gs_mos(2)%mos_virt, ncol_global=nvirt)
1483 nstate_max = nocc*nvirt + nstate_max
1484 END IF
1485 IF (nstates > nstate_max) THEN
1486 cpwarn("NUMBER OF EXCITED STATES COULD LEAD TO PROBLEMS!")
1487 cpwarn("Experimental: CHANGED NSTATES TO ITS MAXIMUM VALUE!")
1488 nstates = nstate_max
1489 END IF
1490
1491 soc_section => section_vals_get_subs_vals(tddfpt_section, "SOC")
1492 CALL section_vals_get(soc_section, explicit=do_soc)
1493
1494 ! reuse Ritz vectors from the previous calculation if available
1495 IF (tddfpt_control%is_restart .AND. .NOT. do_soc) THEN
1496 CALL get_qs_env(qs_env, blacs_env=blacs_env)
1497
1498 nstates_read = tddfpt_read_restart( &
1499 evects=evects, &
1500 evals=evals, &
1501 gs_mos=gs_mos, &
1502 logger=logger, &
1503 tddfpt_section=tddfpt_section, &
1504 tddfpt_print_section=tddfpt_print_section, &
1505 fm_pool_ao_mo_active=work_matrices%fm_pool_ao_mo_active, &
1506 blacs_env_global=blacs_env)
1507 ELSE
1508 nstates_read = 0
1509 END IF
1510
1511 ! build the list of missed singly excited states and sort them in ascending order
1512 ! according to their excitation energies
1513 log_unit = cp_print_key_unit_nr(logger, tddfpt_print_section, &
1514 "GUESS_VECTORS", extension=".tddfptLog")
1515 CALL tddfpt_guess_vectors(evects=evects, evals=evals, &
1516 gs_mos=gs_mos, log_unit=log_unit, tddfpt_control=tddfpt_control, &
1517 fm_pool_ao_mo_active=work_matrices%fm_pool_ao_mo_active, &
1518 qs_env=qs_env, nspins=nspins)
1519 CALL cp_print_key_finished_output(log_unit, logger, &
1520 tddfpt_print_section, "GUESS_VECTORS")
1521
1522 CALL tddfpt_orthogonalize_psi1_psi0(evects, work_matrices%S_C0_C0T, qs_env, &
1523 gs_mos, evals, tddfpt_control, work_matrices%S_C0)
1524 CALL tddfpt_orthonormalize_psi1_psi1(evects, nstates, s_evects, matrix_s(1)%matrix)
1525
1526 niters = tddfpt_control%niters
1527 IF (niters > 0) THEN
1528 log_unit = cp_print_key_unit_nr(logger, tddfpt_print_section, &
1529 "ITERATION_INFO", extension=".tddfptLog")
1530 energy_unit = cp_print_key_unit_nr(logger, &
1531 tddfpt_print_section, &
1532 "DETAILED_ENERGY", &
1533 extension=".tddfptLog")
1534
1535 IF (log_unit > 0) THEN
1536 WRITE (log_unit, "(1X,A)") "", &
1537 "-------------------------------------------------------------------------------", &
1538 "- TDDFPT WAVEFUNCTION OPTIMIZATION -", &
1539 "-------------------------------------------------------------------------------"
1540
1541 WRITE (log_unit, '(/,T11,A,T27,A,T40,A,T62,A)') "Step", "Time", "Convergence", "Conv. states"
1542 WRITE (log_unit, '(1X,79("-"))')
1543 END IF
1544
1545 CALL cp_add_iter_level(logger%iter_info, "TDDFT_SCF")
1546
1547 DO
1548 ! *** perform Davidson iterations ***
1549 conv = tddfpt_davidson_solver( &
1550 evects=evects, &
1551 evals=evals, &
1552 s_evects=s_evects, &
1553 gs_mos=gs_mos, &
1554 tddfpt_control=tddfpt_control, &
1555 matrix_ks=matrix_ks, &
1556 qs_env=qs_env, &
1557 kernel_env=kernel_env, &
1558 sub_env=sub_env, &
1559 logger=logger, &
1560 iter_unit=log_unit, &
1561 energy_unit=energy_unit, &
1562 tddfpt_print_section=tddfpt_print_section, &
1563 work_matrices=work_matrices)
1564
1565 ! at this point at least one of the following conditions are met:
1566 ! a) convergence criteria has been achieved;
1567 ! b) maximum number of iterations has been reached;
1568 ! c) Davidson iterations must be restarted due to lack of Krylov vectors
1569
1570 CALL cp_iterate(logger%iter_info, increment=0, iter_nr_out=iter)
1571 ! terminate the loop if either (a) or (b) is true ...
1572 IF ((conv <= tddfpt_control%conv) .OR. iter >= niters) EXIT
1573
1574 ! ... otherwise restart Davidson iterations
1575 evals = 0.0_dp
1576 IF (log_unit > 0) THEN
1577 WRITE (log_unit, '(1X,25("-"),1X,A,1X,25("-"))') "Restart Davidson iterations"
1578 CALL m_flush(log_unit)
1579 END IF
1580 END DO
1581
1582 ! write TDDFPT restart file at the last iteration if requested to do so
1583 CALL cp_iterate(logger%iter_info, increment=0, last=.true.)
1584 CALL tddfpt_write_restart(evects=evects, &
1585 evals=evals, &
1586 gs_mos=gs_mos, &
1587 logger=logger, &
1588 tddfpt_print_section=tddfpt_print_section)
1589
1590 CALL cp_rm_iter_level(logger%iter_info, "TDDFT_SCF")
1591
1592 ! print convergence summary
1593 IF (log_unit > 0) THEN
1594 CALL integer_to_string(iter, nstates_str)
1595 IF (conv <= tddfpt_control%conv) THEN
1596 WRITE (log_unit, "(1X,A)") "", &
1597 "-------------------------------------------------------------------------------", &
1598 "- TDDFPT run converged in "//trim(nstates_str)//" iteration(s) ", &
1599 "-------------------------------------------------------------------------------"
1600 ELSE
1601 WRITE (log_unit, "(1X,A)") "", &
1602 "-------------------------------------------------------------------------------", &
1603 "- TDDFPT run did NOT converge after "//trim(nstates_str)//" iteration(s) ", &
1604 "-------------------------------------------------------------------------------"
1605 END IF
1606 END IF
1607
1608 CALL cp_print_key_finished_output(energy_unit, logger, &
1609 tddfpt_print_section, "DETAILED_ENERGY")
1610 CALL cp_print_key_finished_output(log_unit, logger, &
1611 tddfpt_print_section, "ITERATION_INFO")
1612 ELSE
1613 CALL cp_warn(__location__, &
1614 "Skipping TDDFPT wavefunction optimization")
1615 END IF
1616
1617 IF (ASSOCIATED(matrix_ks_oep)) THEN
1618 IF (tddfpt_control%dipole_form == tddfpt_dipole_velocity) THEN
1619 CALL cp_warn(__location__, &
1620 "Transition dipole moments and oscillator strengths are likely to be incorrect "// &
1621 "when computed using an orbital energy correction XC-potential together with "// &
1622 "the velocity form of dipole transition integrals")
1623 END IF
1624 END IF
1625
1626 ! *** print summary information ***
1627 log_unit = cp_logger_get_default_io_unit(logger)
1628
1629 namd_print_section => section_vals_get_subs_vals( &
1630 tddfpt_print_section, &
1631 "NAMD_PRINT")
1632 CALL section_vals_get(namd_print_section, explicit=explicit)
1633 IF (explicit) THEN
1634 CALL tddfpt_write_newtonx_output(evects, &
1635 evals, &
1636 gs_mos, &
1637 logger, &
1638 tddfpt_print_section, &
1639 matrix_s(1)%matrix, &
1640 s_evects, &
1641 sub_env)
1642 END IF
1643 ALLOCATE (ostrength(nstates))
1644 ostrength = 0.0_dp
1645 CALL tddfpt_print_summary(log_unit, &
1646 evects, &
1647 evals, &
1648 gs_mos, &
1649 ostrength, &
1650 mult, &
1651 dipole_op_mos_occ, &
1652 tddfpt_control%dipole_form)
1653 CALL tddfpt_print_excitation_analysis( &
1654 log_unit, &
1655 evects, &
1656 evals, &
1657 gs_mos, &
1658 matrix_s(1)%matrix, &
1659 tddfpt_control%spinflip, &
1660 min_amplitude=tddfpt_control%min_excitation_amplitude)
1661 CALL tddfpt_print_nto_analysis(qs_env, &
1662 evects, evals, &
1663 ostrength, &
1664 gs_mos, &
1665 matrix_s(1)%matrix, &
1666 tddfpt_print_section)
1667 IF (tddfpt_control%do_exciton_descriptors) THEN
1668 CALL tddfpt_print_exciton_descriptors( &
1669 log_unit, &
1670 evects, &
1671 gs_mos, &
1672 matrix_s(1)%matrix, &
1673 tddfpt_control%do_directional_exciton_descriptors, &
1674 qs_env)
1675 END IF
1676
1677 IF (tddfpt_control%do_lrigpw) THEN
1678 CALL lri_print_stat(qs_env, &
1679 ltddfpt=.true., &
1680 tddfpt_lri_env=kernel_env%full_kernel%lri_env)
1681 END IF
1682
1683 CALL timestop(handle)
1684 END SUBROUTINE tddfpt_energies
1685
1686! **************************************************************************************************
1687!> \brief Perform singlet and triplet computations for subsequent TDDFPT-SOC calculation.
1688!> \param qs_env Quickstep environment
1689!> \param nstates number of requested exited states
1690!> \param work_matrices ...
1691!> \param tddfpt_control ...
1692!> \param logger ...
1693!> \param tddfpt_print_section ...
1694!> \param evects Eigenvector of the requested multiplicity
1695!> \param evals Eigenvalue of the requested multiplicity
1696!> \param ostrength Oscillatorstrength
1697!> \param gs_mos ...
1698!> \param tddfpt_section ...
1699!> \param S_evects ...
1700!> \param matrix_s ...
1701!> \param kernel_env ...
1702!> \param matrix_ks ...
1703!> \param sub_env ...
1704!> \param dipole_op_mos_occ ...
1705!> \param lmult_tmp ...
1706!> \param xc_section ...
1707!> \param full_kernel_env ...
1708!> \param kernel_env_admm_aux ...
1709!> \par History
1710!> * 02.2023 created [Jan-Robert Vogt]
1711!> \note Based on tddfpt2_methods and xas_tdp_utils.
1712!> \note only the values of one multiplicity will be passed back for force calculations!
1713! **************************************************************************************************
1714
1715 SUBROUTINE tddfpt_soc_energies(qs_env, nstates, work_matrices, &
1716 tddfpt_control, logger, tddfpt_print_section, &
1717 evects, evals, ostrength, &
1718 gs_mos, tddfpt_section, S_evects, matrix_s, kernel_env, matrix_ks, &
1719 sub_env, dipole_op_mos_occ, lmult_tmp, xc_section, full_kernel_env, &
1720 kernel_env_admm_aux)
1721
1722 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
1723 INTEGER, INTENT(in) :: nstates
1724 TYPE(tddfpt_work_matrices) :: work_matrices
1725 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1726 TYPE(cp_logger_type), POINTER :: logger
1727 TYPE(section_vals_type), POINTER :: tddfpt_print_section
1728 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: evects
1729 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals, ostrength
1730 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
1731 POINTER :: gs_mos
1732 TYPE(section_vals_type), POINTER :: tddfpt_section
1733 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: s_evects
1734 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1735 TYPE(kernel_env_type) :: kernel_env
1736 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1737 TYPE(tddfpt_subgroup_env_type) :: sub_env
1738 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: dipole_op_mos_occ
1739 LOGICAL, INTENT(in) :: lmult_tmp
1740 TYPE(section_vals_type), POINTER :: xc_section
1741 TYPE(full_kernel_env_type), TARGET :: full_kernel_env, kernel_env_admm_aux
1742
1743 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_soc_energies'
1744
1745 INTEGER :: handle, ispin, istate, log_unit, mult, &
1746 nspins
1747 LOGICAL :: do_sf
1748 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals_mult, ostrength_mult
1749 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: evects_mult
1750
1751 CALL timeset(routinen, handle)
1752
1753 log_unit = cp_print_key_unit_nr(logger, tddfpt_print_section, &
1754 "PROGRAM_BANNER", &
1755 extension=".tddfptLog")
1756 CALL tddfpt_soc_header(log_unit)
1757
1758 nspins = SIZE(gs_mos)
1759 ALLOCATE (evects_mult(nspins, nstates))
1760 ALLOCATE (evals_mult(nstates))
1761 do_sf = tddfpt_control%spinflip /= no_sf_tddfpt
1762
1763 ! First multiplicity
1764 IF (lmult_tmp) THEN
1765 IF (log_unit > 0) THEN
1766 WRITE (log_unit, "(1X,A)") "", &
1767 "-------------------------------------------------------------------------------", &
1768 "- TDDFPT SINGLET ENERGIES -", &
1769 "-------------------------------------------------------------------------------"
1770 END IF
1771 mult = 1
1772 ELSE
1773 IF (log_unit > 0) THEN
1774 WRITE (log_unit, "(1X,A)") "", &
1775 "-------------------------------------------------------------------------------", &
1776 "- TDDFPT TRIPLET ENERGIES -", &
1777 "-------------------------------------------------------------------------------"
1778 END IF
1779 mult = 3
1780 END IF
1781
1782 CALL tddfpt_energies(qs_env, nstates, nspins, work_matrices, tddfpt_control, logger, &
1783 tddfpt_print_section, evects_mult, evals_mult, &
1784 gs_mos, tddfpt_section, s_evects, matrix_s, &
1785 kernel_env, matrix_ks, sub_env, ostrength_mult, &
1786 dipole_op_mos_occ, mult, xc_section, full_kernel_env, &
1787 kernel_env_admm_aux)
1788
1789 ! Clean up in between for full kernel
1790 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
1791 IF (tddfpt_control%do_admm) CALL release_kernel_env(kernel_env%admm_kernel)
1792 CALL release_kernel_env(kernel_env%full_kernel)
1793 CALL tddfpt_release_work_matrices(work_matrices, sub_env)
1794 CALL tddfpt_create_work_matrices(work_matrices, gs_mos, nstates, &
1795 tddfpt_control%do_hfx, &
1796 tddfpt_control%do_admm, tddfpt_control%do_hfxlr, &
1797 tddfpt_control%do_exck, do_sf, qs_env, sub_env)
1798 END IF
1799
1800 DO istate = 1, nstates
1801 DO ispin = 1, nspins
1802 CALL cp_fm_release(s_evects(ispin, istate))
1803 END DO
1804 END DO
1805
1806 DO istate = 1, nstates
1807 DO ispin = 1, nspins
1808 CALL fm_pool_create_fm( &
1809 work_matrices%fm_pool_ao_mo_active(ispin)%pool, &
1810 s_evects(ispin, istate))
1811 END DO
1812 END DO
1813
1814 tddfpt_control%rks_triplets = lmult_tmp
1815
1816 ! Second multiplicity
1817 IF (lmult_tmp) THEN
1818 IF (log_unit > 0) THEN
1819 WRITE (log_unit, "(1X,A)") "", &
1820 " singlet excitations finished ", &
1821 " ", &
1822 "-------------------------------------------------------------------------------", &
1823 "- TDDFPT TRIPLET ENERGIES -", &
1824 "-------------------------------------------------------------------------------"
1825 END IF !log_unit
1826 mult = 3
1827 ELSE
1828 IF (log_unit > 0) THEN
1829 WRITE (log_unit, "(1X,A)") "", &
1830 " triplet excitations finished ", &
1831 " ", &
1832 "-------------------------------------------------------------------------------", &
1833 "- TDDFPT SINGLET ENERGIES -", &
1834 "-------------------------------------------------------------------------------"
1835 END IF !log_unit
1836 mult = 1
1837 END IF
1838
1839 CALL tddfpt_energies(qs_env, nstates, nspins, work_matrices, tddfpt_control, logger, &
1840 tddfpt_print_section, evects, evals, &
1841 gs_mos, tddfpt_section, s_evects, matrix_s, &
1842 kernel_env, matrix_ks, sub_env, ostrength, &
1843 dipole_op_mos_occ, mult, xc_section, full_kernel_env, &
1844 kernel_env_admm_aux)
1845
1846 ! Compute perturbative SOC correction
1847 ! Order should always be singlet triplet in tddfpt_soc
1848 IF (lmult_tmp) THEN
1849 CALL tddfpt_soc(qs_env, evals_mult, evals, evects_mult, evects, gs_mos) !mult=singlet
1850 ELSE
1851 CALL tddfpt_soc(qs_env, evals, evals_mult, evects, evects_mult, gs_mos) !mult=triplet
1852 END IF
1853
1854 ! deallocate the additional multiplicity
1855 DO ispin = 1, SIZE(evects_mult, 1)
1856 DO istate = 1, SIZE(evects_mult, 2)
1857 CALL cp_fm_release(evects_mult(ispin, istate))
1858 END DO
1859 END DO
1860 DEALLOCATE (evects_mult, evals_mult, ostrength_mult)
1861
1862 CALL timestop(handle)
1863
1864 END SUBROUTINE tddfpt_soc_energies
1865
1866! **************************************************************************************************
1867!> \brief ...
1868!> \param qs_env ...
1869!> \param gs_mos ...
1870!> \param tddfpt_control ...
1871!> \param tddfpt_section ...
1872!> \param iounit ...
1873! **************************************************************************************************
1874 SUBROUTINE init_res_method(qs_env, gs_mos, tddfpt_control, tddfpt_section, iounit)
1875
1876 TYPE(qs_environment_type), POINTER :: qs_env
1877 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
1878 POINTER :: gs_mos
1879 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1880 TYPE(section_vals_type), POINTER :: tddfpt_section
1881 INTEGER, INTENT(IN) :: iounit
1882
1883 CHARACTER(LEN=*), PARAMETER :: routinen = 'init_res_method'
1884
1885 INTEGER :: handle, i, io, ispin, nao, nmo, nmol, &
1886 nspins
1887 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: orblist
1888 INTEGER, DIMENSION(:), POINTER :: mollist
1889 LOGICAL :: do_res, do_sf, ew1, ew2, ew3, ewcut, lms
1890 REAL(kind=dp) :: eclow, ecup, eint, emo
1891 REAL(kind=dp), DIMENSION(:), POINTER :: rvint
1892 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1893 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1894 TYPE(section_vals_type), POINTER :: res_section
1895
1896 CALL timeset(routinen, handle)
1897
1898 res_section => section_vals_get_subs_vals(tddfpt_section, "REDUCED_EXCITATION_SPACE")
1899 CALL section_vals_val_get(res_section, "_SECTION_PARAMETERS_", l_val=do_res)
1900
1901 ! spin flip TDA
1902 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
1903 do_sf = .false.
1904 ELSE
1905 do_sf = .true.
1906 END IF
1907
1908 nspins = SIZE(gs_mos)
1909 IF (.NOT. do_res) THEN
1910 DO ispin = 1, nspins
1911 nmo = gs_mos(ispin)%nmo_occ
1912 tddfpt_control%nactive(ispin) = nmo
1913 gs_mos(ispin)%nmo_active = nmo
1914 ALLOCATE (gs_mos(ispin)%index_active(nmo))
1915 DO i = 1, nmo
1916 gs_mos(ispin)%index_active(i) = i
1917 END DO
1918 END DO
1919 ELSE
1920 IF (iounit > 0) THEN
1921 WRITE (iounit, "(/,1X,27('='),A,26('='))") ' REDUCED EXCITATION SPACE '
1922 END IF
1923 CALL section_vals_val_get(res_section, "ENERGY_WINDOW", explicit=ew1)
1924 CALL section_vals_val_get(res_section, "UPPER_ENERGY_CUTOFF", explicit=ew2)
1925 CALL section_vals_val_get(res_section, "LOWER_ENERGY_CUTOFF", explicit=ew3)
1926 ewcut = (ew1 .OR. ew2 .OR. ew3)
1927 CALL section_vals_val_get(res_section, "MOLECULE_LIST", explicit=lms)
1928
1929 CALL section_vals_val_get(res_section, "ENERGY_WINDOW", r_vals=rvint)
1930 cpassert(SIZE(rvint) == 2)
1931 eclow = rvint(1)
1932 ecup = rvint(2)
1933 CALL section_vals_val_get(res_section, "UPPER_ENERGY_CUTOFF", r_val=eint)
1934 ecup = min(ecup, eint)
1935 CALL section_vals_val_get(res_section, "LOWER_ENERGY_CUTOFF", r_val=eint)
1936 eclow = max(eclow, eint)
1937 IF (ewcut .AND. (iounit > 0)) THEN
1938 IF (eclow < -1.e8_dp .AND. ecup > 1.e8_dp) THEN
1939 WRITE (iounit, "(1X,A,T51,A10,T71,A10)") &
1940 'Orbital Energy Window [eV]', " -Inf", " Inf"
1941 ELSE IF (eclow < -1.e8_dp) THEN
1942 WRITE (iounit, "(1X,A,T51,A10,T71,F10.4)") &
1943 'Orbital Energy Window [eV]', " -Inf", evolt*ecup
1944 ELSE IF (ecup > 1.e8_dp) THEN
1945 WRITE (iounit, "(1X,A,T51,F10.4,T71,A10)") &
1946 'Orbital Energy Window [eV]', evolt*eclow, " Inf"
1947 ELSE
1948 WRITE (iounit, "(1X,A,T51,F10.4,T71,F10.4)") &
1949 'Orbital Energy Window [eV]', evolt*eclow, evolt*ecup
1950 END IF
1951 END IF
1952
1953 nmol = 0
1954 IF (lms) THEN
1955 CALL section_vals_val_get(res_section, "MOLECULE_LIST", i_vals=mollist)
1956 nmol = SIZE(mollist)
1957 WRITE (iounit, "(1X,A)") 'List of Selected Molecules'
1958 WRITE (iounit, "(1X,15(I5))") mollist(1:nmol)
1959 END IF
1960
1961 DO ispin = 1, nspins
1962 tddfpt_control%nactive(ispin) = gs_mos(ispin)%nmo_occ
1963 END DO
1964 nmo = maxval(tddfpt_control%nactive)
1965 ALLOCATE (orblist(nmo, nspins))
1966 orblist = 0
1967
1968 IF (lms) THEN
1969 ! ignore for now
1970 orblist = 1
1971 DO ispin = 1, nspins
1972 cpassert(.NOT. ASSOCIATED(gs_mos(ispin)%evals_occ_matrix))
1973 END DO
1974 ELSEIF (ewcut) THEN
1975 ! Filter orbitals wrt energy window
1976 DO ispin = 1, nspins
1977 DO i = 1, gs_mos(ispin)%nmo_occ
1978 emo = gs_mos(ispin)%evals_occ(i)
1979 IF (emo > eclow .AND. emo < ecup) orblist(i, ispin) = 1
1980 END DO
1981 END DO
1982 ELSE
1983 orblist = 1
1984 END IF
1985
1986 ! count active orbitals
1987 nmo = sum(orblist)
1988 IF (nmo == 0) THEN
1989 cpabort("RSE TDA: no active orbitals selected.")
1990 END IF
1991 DO ispin = 1, nspins
1992 nmo = sum(orblist(:, ispin))
1993 tddfpt_control%nactive(ispin) = nmo
1994 gs_mos(ispin)%nmo_active = nmo
1995 ALLOCATE (gs_mos(ispin)%index_active(nmo))
1996 io = 0
1997 DO i = 1, SIZE(orblist, 1)
1998 IF (orblist(i, ispin) == 1) THEN
1999 io = io + 1
2000 gs_mos(ispin)%index_active(io) = i
2001 END IF
2002 END DO
2003 END DO
2004 DEALLOCATE (orblist)
2005
2006 IF (lms) THEN
2007 ! output information
2008 ELSE
2009 IF (iounit > 0) THEN
2010 WRITE (iounit, "(1X,A)") 'List of Selected States'
2011 IF (nspins == 1) THEN
2012 WRITE (iounit, "(A,T67,A)") ' Active State Orbital', 'Orbital Energy'
2013 DO i = 1, gs_mos(1)%nmo_active
2014 io = gs_mos(1)%index_active(i)
2015 WRITE (iounit, "(T8,I6,T21,I6,T61,F20.4)") i, io, gs_mos(1)%evals_occ(io)*evolt
2016 END DO
2017 ELSE
2018 DO ispin = 1, nspins
2019 WRITE (iounit, "(1X,A,I2)") 'Spin ', ispin
2020 WRITE (iounit, "(A,T67,A)") ' Active State Orbital', 'Orbital Energy'
2021 DO i = 1, gs_mos(ispin)%nmo_active
2022 io = gs_mos(ispin)%index_active(i)
2023 WRITE (iounit, "(T8,I6,T21,I6,T61,F20.4)") i, io, gs_mos(ispin)%evals_occ(io)*evolt
2024 END DO
2025 END DO
2026 END IF
2027 END IF
2028 END IF
2029
2030 IF (do_sf) THEN
2031 cpabort("Restricted Active Space with spin flip TDA NYA")
2032 END IF
2033
2034 IF (iounit > 0) THEN
2035 WRITE (iounit, "(1X,79('='))")
2036 END IF
2037 END IF
2038
2039 ! Allocate mos_active
2040 DO ispin = 1, nspins
2041 CALL get_qs_env(qs_env, blacs_env=blacs_env)
2042 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, nrow_global=nao)
2043 nmo = gs_mos(ispin)%nmo_active
2044 CALL cp_fm_struct_create(fm_struct, template_fmstruct=gs_mos(ispin)%mos_occ%matrix_struct, &
2045 ncol_global=nmo, context=blacs_env)
2046 NULLIFY (gs_mos(ispin)%mos_active)
2047 ALLOCATE (gs_mos(ispin)%mos_active)
2048 CALL cp_fm_create(gs_mos(ispin)%mos_active, fm_struct)
2049 CALL cp_fm_struct_release(fm_struct)
2050 ! copy the active orbitals
2051 IF (gs_mos(ispin)%nmo_active == gs_mos(ispin)%nmo_occ) THEN
2052 DO i = 1, gs_mos(ispin)%nmo_active
2053 cpassert(i == gs_mos(ispin)%index_active(i))
2054 END DO
2055 CALL cp_fm_to_fm_submat(gs_mos(ispin)%mos_occ, gs_mos(ispin)%mos_active, &
2056 nao, nmo, 1, 1, 1, 1)
2057 ELSE
2058 DO i = 1, gs_mos(ispin)%nmo_active
2059 io = gs_mos(ispin)%index_active(i)
2060 CALL cp_fm_to_fm_submat(gs_mos(ispin)%mos_occ, gs_mos(ispin)%mos_active, &
2061 nao, 1, 1, io, 1, i)
2062 END DO
2063 END IF
2064 END DO
2065
2066 CALL timestop(handle)
2067
2068 END SUBROUTINE init_res_method
2069
2070END 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:89
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:84
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:870
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition admm_types.F:593
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::grimme2016
integer, save, public grimme2016
Definition bibliography.F:36
bibliography::iannuzzi2005
integer, save, public iannuzzi2005
Definition bibliography.F:36
bibliography::hernandez2025
integer, save, public hernandez2025
Definition bibliography.F:36
bibliography::grimme2013
integer, save, public grimme2013
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_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:1203
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:552
cp_fm_pool_types
pool for for elements that are retained and released
Definition cp_fm_pool_types.F:14
cp_fm_pool_types::fm_pool_create_fm
subroutine, public fm_pool_create_fm(pool, element, name)
returns an element, allocating it if none is in the pool
Definition cp_fm_pool_types.F:185
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_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:1615
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:1087
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
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:664
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:1550
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1067
cp_output_handling::cp_iterate
subroutine, public cp_iterate(iteration_info, last, iter_nr, increment, iter_nr_out)
adds one to the actual iteration
Definition cp_output_handling.F:574
cp_output_handling::cp_rm_iter_level
subroutine, public cp_rm_iter_level(iteration_info, level_name, n_rlevel_att)
Removes an iteration level.
Definition cp_output_handling.F:705
cp_output_handling::cp_add_iter_level
subroutine, public cp_add_iter_level(iteration_info, level_name, n_rlevel_new)
Adds an iteration level.
Definition cp_output_handling.F:662
exstates_types
Types for excited states potential energies.
Definition exstates_types.F:14
header::tddfpt_header
subroutine, public tddfpt_header(iw)
...
Definition header.F:122
header::tddfpt_soc_header
subroutine, public tddfpt_soc_header(iw)
...
Definition header.F:143
hfx_admm_utils
Utilities for hfx and admm methods.
Definition hfx_admm_utils.F:17
hfx_admm_utils::aux_admm_init
subroutine, public aux_admm_init(qs_env, mos, admm_env, admm_control, basis_type)
Minimal setup routine for admm_env No forces No k-points No DFT correction terms.
Definition hfx_admm_utils.F:401
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
hfx_types::hfx_create
subroutine, public hfx_create(x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, particle_set, dft_control, cell, orb_basis, ri_basis, nelectron_total, nkp_grid)
This routine allocates and initializes all types in hfx_data
Definition hfx_types.F:604
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:3025
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:867
input_constants::tddfpt_sf_col
integer, parameter, public tddfpt_sf_col
Definition input_constants.F:591
input_constants::tddfpt_kernel_none
integer, parameter, public tddfpt_kernel_none
Definition input_constants.F:588
input_constants::tddfpt_dipole_scf_moment
integer, parameter, public tddfpt_dipole_scf_moment
Definition input_constants.F:709
input_constants::oe_none
integer, parameter, public oe_none
Definition input_constants.F:594
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:876
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:882
input_constants::tddfpt_dipole_velocity
integer, parameter, public tddfpt_dipole_velocity
Definition input_constants.F:709
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:820
input_constants::tddfpt_kernel_full
integer, parameter, public tddfpt_kernel_full
Definition input_constants.F:588
input_constants::tddfpt_sf_noncol
integer, parameter, public tddfpt_sf_noncol
Definition input_constants.F:591
input_constants::tddfpt_kernel_stda
integer, parameter, public tddfpt_kernel_stda
Definition input_constants.F:588
input_constants::no_sf_tddfpt
integer, parameter, public no_sf_tddfpt
Definition input_constants.F:591
input_constants::do_admm_exch_scaling_none
integer, parameter, public do_admm_exch_scaling_none
Definition input_constants.F:894
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_val_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition input_section_types.F:1223
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
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:1113
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:524
lri_environment_methods
Calculates integral matrices for LRIGPW method lri : local resolution of the identity.
Definition lri_environment_methods.F:18
lri_environment_methods::lri_print_stat
subroutine, public lri_print_stat(qs_env, ltddfpt, tddfpt_lri_env)
...
Definition lri_environment_methods.F:1248
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
lri_environment_types::lri_density_release
subroutine, public lri_density_release(lri_density)
releases the given lri_density
Definition lri_environment_types.F:554
lri_environment_types::lri_env_release
subroutine, public lri_env_release(lri_env)
releases the given lri_env
Definition lri_environment_types.F:433
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:136
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
min_basis_set
generate or use from input minimal basis set
Definition min_basis_set.F:14
min_basis_set::create_minbas_set
subroutine, public create_minbas_set(qs_env, unit_nr, basis_type, primitive)
...
Definition min_basis_set.F:51
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, 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:530
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:399
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:3836
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:161
qs_tddfpt2_densities::tddfpt_construct_ground_state_orb_density
subroutine, public tddfpt_construct_ground_state_orb_density(rho_orb_struct, rho_xc_struct, is_rks_triplets, qs_env, sub_env, wfm_rho_orb)
Compute the ground-state charge density expressed in primary basis set.
Definition qs_tddfpt2_densities.F:72
qs_tddfpt2_eigensolver
Definition qs_tddfpt2_eigensolver.F:8
qs_tddfpt2_eigensolver::tddfpt_orthonormalize_psi1_psi1
subroutine, public tddfpt_orthonormalize_psi1_psi1(evects, nvects_new, s_evects, matrix_s)
Make new TDDFPT trial vectors orthonormal to all previous trial vectors.
Definition qs_tddfpt2_eigensolver.F:280
qs_tddfpt2_eigensolver::tddfpt_orthogonalize_psi1_psi0
subroutine, public tddfpt_orthogonalize_psi1_psi0(evects, s_c0_c0t, qs_env, gs_mos, evals, tddfpt_control, s_c0)
Make TDDFPT trial vectors orthogonal to all occupied molecular orbitals.
Definition qs_tddfpt2_eigensolver.F:107
qs_tddfpt2_eigensolver::tddfpt_davidson_solver
real(kind=dp) function, public tddfpt_davidson_solver(evects, evals, s_evects, gs_mos, tddfpt_control, matrix_ks, qs_env, kernel_env, sub_env, logger, iter_unit, energy_unit, tddfpt_print_section, work_matrices)
Perform Davidson iterations.
Definition qs_tddfpt2_eigensolver.F:829
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:662
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:1358
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:971
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:1235
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:317
qs_tddfpt2_restart::tddfpt_write_restart
subroutine, public tddfpt_write_restart(evects, evals, gs_mos, logger, tddfpt_print_section)
Write Ritz vectors to a binary restart file.
Definition qs_tddfpt2_restart.F:78
qs_tddfpt2_restart::tddfpt_read_restart
integer function, public tddfpt_read_restart(evects, evals, gs_mos, logger, tddfpt_section, tddfpt_print_section, fm_pool_ao_mo_active, blacs_env_global)
Initialise initial guess vectors by reading (un-normalised) Ritz vectors from a binary restart file.
Definition qs_tddfpt2_restart.F:162
qs_tddfpt2_smearing_methods
Definition qs_tddfpt2_smearing_methods.F:8
qs_tddfpt2_smearing_methods::tddfpt_smeared_occupation
subroutine, public tddfpt_smeared_occupation(qs_env, gs_mos, log_unit)
...
Definition qs_tddfpt2_smearing_methods.F:66
qs_tddfpt2_soc
Definition qs_tddfpt2_soc.F:7
qs_tddfpt2_soc::tddfpt_soc
subroutine, public tddfpt_soc(qs_env, evals_a, evals_b, evects_a, evects_b, gs_mos)
Perform TDDFPT-SOC calculation.
Definition qs_tddfpt2_soc.F:140
qs_tddfpt2_stda_types
Simplified Tamm Dancoff approach (sTDA).
Definition qs_tddfpt2_stda_types.F:10
qs_tddfpt2_stda_types::stda_init_param
subroutine, public stda_init_param(qs_env, stda_kernel, stda_control)
Get the parameters needed for an sTDA calculation.
Definition qs_tddfpt2_stda_types.F:119
qs_tddfpt2_stda_types::deallocate_stda_env
subroutine, public deallocate_stda_env(stda_kernel)
Deallocate the sTDA environment.
Definition qs_tddfpt2_stda_types.F:255
qs_tddfpt2_stda_types::allocate_stda_env
subroutine, public allocate_stda_env(qs_env, stda_kernel, n_ao, nactive)
Allocate the sTDA environment.
Definition qs_tddfpt2_stda_types.F:220
qs_tddfpt2_stda_utils
Simplified Tamm Dancoff approach (sTDA).
Definition qs_tddfpt2_stda_utils.F:10
qs_tddfpt2_stda_utils::get_lowdin_mo_coefficients
subroutine, public get_lowdin_mo_coefficients(qs_env, sub_env, work)
Calculate Lowdin MO coefficients.
Definition qs_tddfpt2_stda_utils.F: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:442
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:564
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:618
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:971
qs_tddfpt2_utils::tddfpt_init_mos
subroutine, public tddfpt_init_mos(qs_env, gs_mos, iounit)
Prepare MOs for TDDFPT Calculations.
Definition qs_tddfpt2_utils.F:104
rixs_types
Define Resonant Inelastic XRAY Scattering (RIXS) control type and associated create,...
Definition rixs_types.F:13
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::integer_to_string
subroutine, public integer_to_string(inumber, string)
Converts an integer number to a string. The WRITE statement will return an error message,...
Definition string_utilities.F:3239
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:726
cp_control_types::rixs_control_type
Definition cp_control_types.F:710
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:603
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:115
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:96
kpoint_types::kpoint_env_type
Keeps information about a specific k-point.
Definition kpoint_types.F:82
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:170
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_kernel_types::full_kernel_env_type
Collection of variables required to evaluate adiabatic TDDFPT kernel.
Definition qs_kernel_types.F:46
qs_kernel_types::kernel_env_type
Type to hold environments for the different kernels.
Definition qs_kernel_types.F:83
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_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