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qs_tddfpt2_fhxc.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8MODULE qs_tddfpt2_fhxc
9 USE admm_types, ONLY: admm_type
10 USE cp_control_types, ONLY: dft_control_type,&
11 stda_control_type
12 USE cp_dbcsr_api, ONLY: &
13 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_get_info, &
14 dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_symmetric
15 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
16 USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,&
17 cp_dbcsr_plus_fm_fm_t,&
18 cp_dbcsr_sm_fm_multiply
19 USE cp_fm_types, ONLY: cp_fm_create,&
20 cp_fm_get_info,&
21 cp_fm_release,&
22 cp_fm_type
23 USE input_constants, ONLY: do_admm_aux_exch_func_none,&
24 no_sf_tddfpt,&
25 tddfpt_sf_col,&
26 tddfpt_sf_noncol
27 USE kinds, ONLY: default_string_length,&
28 dp
29 USE lri_environment_types, ONLY: lri_kind_type
30 USE message_passing, ONLY: mp_para_env_type
31 USE parallel_gemm_api, ONLY: parallel_gemm
32 USE pw_env_types, ONLY: pw_env_get
33 USE pw_methods, ONLY: pw_axpy,&
34 pw_scale,&
35 pw_zero
36 USE pw_pool_types, ONLY: pw_pool_type
37 USE pw_types, ONLY: pw_c1d_gs_type,&
38 pw_r3d_rs_type
39 USE qs_environment_types, ONLY: get_qs_env,&
40 qs_environment_type
41 USE qs_gapw_densities, ONLY: prepare_gapw_den
42 USE qs_integrate_potential, ONLY: integrate_v_rspace,&
43 integrate_v_rspace_one_center
44 USE qs_kernel_types, ONLY: full_kernel_env_type
45 USE qs_ks_atom, ONLY: update_ks_atom
46 USE qs_rho_atom_types, ONLY: rho_atom_type
47 USE qs_rho_methods, ONLY: qs_rho_update_rho,&
48 qs_rho_update_tddfpt
49 USE qs_rho_types, ONLY: qs_rho_get
50 USE qs_tddfpt2_densities, ONLY: tddfpt_construct_aux_fit_density
51 USE qs_tddfpt2_lri_utils, ONLY: tddfpt2_lri_amat
52 USE qs_tddfpt2_operators, ONLY: tddfpt_apply_coulomb,&
53 tddfpt_apply_xc,&
54 tddfpt_apply_xc_potential
55 USE qs_tddfpt2_stda_types, ONLY: stda_env_type
56 USE qs_tddfpt2_stda_utils, ONLY: stda_calculate_kernel
57 USE qs_tddfpt2_subgroups, ONLY: tddfpt_subgroup_env_type
58 USE qs_tddfpt2_types, ONLY: tddfpt_work_matrices
59 USE qs_vxc_atom, ONLY: calculate_xc_2nd_deriv_atom
60 USE task_list_types, ONLY: task_list_type
61#include "./base/base_uses.f90"
62
63 IMPLICIT NONE
64
65 PRIVATE
66
67 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_fhxc'
68
69 INTEGER, PARAMETER, PRIVATE :: maxspins = 2
70
71 PUBLIC :: fhxc_kernel, stda_kernel
72
73! **************************************************************************************************
74
75CONTAINS
76
77! **************************************************************************************************
78!> \brief Compute action matrix-vector products with the FHxc Kernel
79!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
80!> \param evects TDDFPT trial vectors
81!> \param is_rks_triplets indicates that a triplet excited states calculation using
82!> spin-unpolarised molecular orbitals has been requested
83!> \param do_hfx flag that activates computation of exact-exchange terms
84!> \param do_admm ...
85!> \param qs_env Quickstep environment
86!> \param kernel_env kernel environment
87!> \param kernel_env_admm_aux kernel environment for ADMM correction
88!> \param sub_env parallel (sub)group environment
89!> \param work_matrices collection of work matrices (modified on exit)
90!> \param admm_symm use symmetric definition of ADMM kernel correction
91!> \param admm_xc_correction use ADMM XC kernel correction
92!> \param do_lrigpw ...
93!> \param tddfpt_mgrid ...
94!> \par History
95!> * 06.2016 created [Sergey Chulkov]
96!> * 03.2017 refactored [Sergey Chulkov]
97!> * 04.2019 refactored [JHU]
98! **************************************************************************************************
99 SUBROUTINE fhxc_kernel(Aop_evects, evects, is_rks_triplets, &
100 do_hfx, do_admm, qs_env, kernel_env, kernel_env_admm_aux, &
101 sub_env, work_matrices, admm_symm, admm_xc_correction, do_lrigpw, &
102 tddfpt_mgrid)
103 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(INOUT) :: aop_evects
104 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: evects
105 LOGICAL, INTENT(in) :: is_rks_triplets, do_hfx, do_admm
106 TYPE(qs_environment_type), POINTER :: qs_env
107 TYPE(full_kernel_env_type), POINTER :: kernel_env, kernel_env_admm_aux
108 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
109 TYPE(tddfpt_work_matrices), INTENT(inout) :: work_matrices
110 LOGICAL, INTENT(in) :: admm_symm, admm_xc_correction, &
111 do_lrigpw, tddfpt_mgrid
112
113 CHARACTER(LEN=*), PARAMETER :: routinen = 'fhxc_kernel'
114
115 CHARACTER(LEN=default_string_length) :: basis_type
116 INTEGER :: handle, ikind, ispin, ivect, nao, &
117 nao_aux, nkind, nspins, nvects, &
118 spinflip
119 INTEGER, DIMENSION(:), POINTER :: blk_sizes
120 INTEGER, DIMENSION(maxspins) :: nactive
121 LOGICAL :: do_noncol, gapw, gapw_xc
122 TYPE(admm_type), POINTER :: admm_env
123 TYPE(cp_fm_type) :: work_aux_orb, work_orb_orb
124 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: a_xc_munu_sub, rho_ia_ao, &
125 rho_ia_ao_aux_fit
126 TYPE(dbcsr_type), POINTER :: dbwork
127 TYPE(dft_control_type), POINTER :: dft_control
128 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
129 TYPE(mp_para_env_type), POINTER :: para_env
130 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_ia_g, rho_ia_g_aux_fit
131 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
132 TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: v_rspace_sub
133 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_ia_r, rho_ia_r_aux_fit
134 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho1_atom_set, rho_atom_set
135 TYPE(task_list_type), POINTER :: task_list
136
137 CALL timeset(routinen, handle)
138
139 nspins = SIZE(evects, 1)
140 nvects = SIZE(evects, 2)
141 IF (do_admm) THEN
142 cpassert(do_hfx)
143 cpassert(ASSOCIATED(sub_env%admm_A))
144 END IF
145 CALL get_qs_env(qs_env, dft_control=dft_control)
146
147 gapw = dft_control%qs_control%gapw
148 gapw_xc = dft_control%qs_control%gapw_xc
149 spinflip = dft_control%tddfpt2_control%spinflip
150
151 do_noncol = spinflip == tddfpt_sf_noncol
152
153 CALL cp_fm_get_info(evects(1, 1), nrow_global=nao)
154 DO ispin = 1, nspins
155 CALL cp_fm_get_info(evects(ispin, 1), ncol_global=nactive(ispin))
156 END DO
157
158 CALL qs_rho_get(work_matrices%rho_orb_struct_sub, rho_ao=rho_ia_ao, &
159 rho_g=rho_ia_g, rho_r=rho_ia_r)
160 IF (do_hfx .AND. do_admm) THEN
161 CALL get_qs_env(qs_env, admm_env=admm_env)
162 CALL qs_rho_get(work_matrices%rho_aux_fit_struct_sub, &
163 rho_ao=rho_ia_ao_aux_fit, rho_g=rho_ia_g_aux_fit, &
164 rho_r=rho_ia_r_aux_fit)
165 END IF
166
167 DO ivect = 1, nvects
168
169 ! Transform TDDFT vectors to AO space and store them into rho_ia_ao
170 IF (ALLOCATED(work_matrices%evects_sub)) THEN
171 IF (ASSOCIATED(work_matrices%evects_sub(1, ivect)%matrix_struct)) THEN
172 DO ispin = 1, nspins
173 CALL dbcsr_set(rho_ia_ao(ispin)%matrix, 0.0_dp)
174 CALL cp_dbcsr_plus_fm_fm_t(rho_ia_ao(ispin)%matrix, &
175 matrix_v=sub_env%mos_occ(ispin), &
176 matrix_g=work_matrices%evects_sub(ispin, ivect), &
177 ncol=nactive(ispin), symmetry_mode=1)
178 END DO
179 ELSE
180 ! skip trial vectors which are assigned to different parallel groups
181 cycle
182 END IF
183 ELSE
184 DO ispin = 1, nspins
185 CALL dbcsr_set(rho_ia_ao(ispin)%matrix, 0.0_dp)
186 CALL cp_dbcsr_plus_fm_fm_t(rho_ia_ao(ispin)%matrix, &
187 matrix_v=sub_env%mos_occ(ispin), &
188 matrix_g=evects(ispin, ivect), &
189 ncol=nactive(ispin), symmetry_mode=1)
190 END DO
191 END IF
192
193 IF (do_lrigpw) THEN
194 CALL qs_rho_update_tddfpt(work_matrices%rho_orb_struct_sub, qs_env, &
195 pw_env_external=sub_env%pw_env, &
196 task_list_external=sub_env%task_list_orb, &
197 para_env_external=sub_env%para_env, &
198 tddfpt_lri_env=kernel_env%lri_env, &
199 tddfpt_lri_density=kernel_env%lri_density)
200 ELSEIF (dft_control%qs_control%lrigpw .OR. &
201 dft_control%qs_control%rigpw) THEN
202 CALL qs_rho_update_tddfpt(work_matrices%rho_orb_struct_sub, qs_env, &
203 pw_env_external=sub_env%pw_env, &
204 task_list_external=sub_env%task_list_orb, &
205 para_env_external=sub_env%para_env)
206 ELSE
207 IF (gapw) THEN
208 CALL qs_rho_update_rho(work_matrices%rho_orb_struct_sub, qs_env, &
209 local_rho_set=work_matrices%local_rho_set, &
210 pw_env_external=sub_env%pw_env, &
211 task_list_external=sub_env%task_list_orb_soft, &
212 para_env_external=sub_env%para_env)
213 CALL prepare_gapw_den(qs_env, work_matrices%local_rho_set, &
214 do_rho0=(.NOT. is_rks_triplets), pw_env_sub=sub_env%pw_env)
215 ELSEIF (gapw_xc) THEN
216 CALL qs_rho_update_rho(work_matrices%rho_orb_struct_sub, qs_env, &
217 rho_xc_external=work_matrices%rho_xc_struct_sub, &
218 local_rho_set=work_matrices%local_rho_set, &
219 pw_env_external=sub_env%pw_env, &
220 task_list_external=sub_env%task_list_orb, &
221 task_list_external_soft=sub_env%task_list_orb_soft, &
222 para_env_external=sub_env%para_env)
223 CALL prepare_gapw_den(qs_env, work_matrices%local_rho_set, do_rho0=.false., &
224 pw_env_sub=sub_env%pw_env)
225 ELSE
226 CALL qs_rho_update_rho(work_matrices%rho_orb_struct_sub, qs_env, &
227 pw_env_external=sub_env%pw_env, &
228 task_list_external=sub_env%task_list_orb, &
229 para_env_external=sub_env%para_env)
230 END IF
231 END IF
232
233 DO ispin = 1, nspins
234 CALL dbcsr_set(work_matrices%A_ia_munu_sub(ispin)%matrix, 0.0_dp)
235 END DO
236
237 ! electron-hole exchange-correlation interaction
238 DO ispin = 1, nspins
239 CALL pw_zero(work_matrices%A_ia_rspace_sub(ispin))
240 END DO
241
242 ! Skip kernel if collinear xc-kernel for spin-flip is requested
243 IF (spinflip /= tddfpt_sf_col) THEN
244
245 IF (.NOT. dft_control%tddfpt2_control%do_bse) THEN
246 ! C_x d^{2}E_{x}^{DFT}[\rho] / d\rho^2
247 ! + C_{HF} d^{2}E_{x, ADMM}^{DFT}[\rho] / d\rho^2 in case of ADMM calculation
248 IF (gapw_xc) THEN
249 IF (kernel_env%do_exck) THEN
250 cpabort("NYA")
251 ELSE
252 CALL tddfpt_apply_xc(a_ia_rspace=work_matrices%A_ia_rspace_sub, kernel_env=kernel_env, &
253 rho_ia_struct=work_matrices%rho_xc_struct_sub, &
254 is_rks_triplets=is_rks_triplets, pw_env=sub_env%pw_env, &
255 work_v_xc=work_matrices%wpw_rspace_sub, &
256 work_v_xc_tau=work_matrices%wpw_tau_rspace_sub, &
257 spinflip=spinflip)
258 END IF
259 DO ispin = 1, nspins
260 CALL pw_scale(work_matrices%A_ia_rspace_sub(ispin), &
261 work_matrices%A_ia_rspace_sub(ispin)%pw_grid%dvol)
262 CALL integrate_v_rspace(v_rspace=work_matrices%A_ia_rspace_sub(ispin), &
263 hmat=work_matrices%A_ia_munu_sub(ispin), &
264 qs_env=qs_env, calculate_forces=.false., gapw=gapw_xc, &
265 pw_env_external=sub_env%pw_env, &
266 task_list_external=sub_env%task_list_orb_soft)
267 CALL pw_zero(work_matrices%A_ia_rspace_sub(ispin))
268 END DO
269 ELSE
270 IF (kernel_env%do_exck) THEN
271 CALL tddfpt_apply_xc_potential(work_matrices%A_ia_rspace_sub, work_matrices%fxc_rspace_sub, &
272 work_matrices%rho_orb_struct_sub, is_rks_triplets)
273 ELSE
274 CALL tddfpt_apply_xc(a_ia_rspace=work_matrices%A_ia_rspace_sub, kernel_env=kernel_env, &
275 rho_ia_struct=work_matrices%rho_orb_struct_sub, &
276 is_rks_triplets=is_rks_triplets, pw_env=sub_env%pw_env, &
277 work_v_xc=work_matrices%wpw_rspace_sub, &
278 work_v_xc_tau=work_matrices%wpw_tau_rspace_sub, &
279 spinflip=spinflip)
280 END IF
281 END IF
282 IF (gapw .OR. gapw_xc) THEN
283 rho_atom_set => sub_env%local_rho_set%rho_atom_set
284 rho1_atom_set => work_matrices%local_rho_set%rho_atom_set
285 CALL calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, kernel_env%xc_section, &
286 sub_env%para_env, do_tddfpt2=.true., do_triplet=is_rks_triplets, &
287 do_sf=do_noncol)
288 END IF
289
290 END IF ! do_bse
291 END IF ! spin-flip
292
293 ! ADMM correction
294 IF (do_admm .AND. admm_xc_correction) THEN
295 IF (dft_control%admm_control%aux_exch_func /= do_admm_aux_exch_func_none) THEN
296 CALL tddfpt_construct_aux_fit_density(rho_orb_struct=work_matrices%rho_orb_struct_sub, &
297 rho_aux_fit_struct=work_matrices%rho_aux_fit_struct_sub, &
298 local_rho_set=work_matrices%local_rho_set_admm, &
299 qs_env=qs_env, sub_env=sub_env, &
300 wfm_rho_orb=work_matrices%rho_ao_orb_fm_sub, &
301 wfm_rho_aux_fit=work_matrices%rho_ao_aux_fit_fm_sub, &
302 wfm_aux_orb=work_matrices%wfm_aux_orb_sub)
303 ! - C_{HF} d^{2}E_{x, ADMM}^{DFT}[\hat{\rho}] / d\hat{\rho}^2
304 IF (admm_symm) THEN
305 CALL dbcsr_get_info(rho_ia_ao_aux_fit(1)%matrix, row_blk_size=blk_sizes)
306 ALLOCATE (a_xc_munu_sub(nspins))
307 DO ispin = 1, nspins
308 ALLOCATE (a_xc_munu_sub(ispin)%matrix)
309 CALL dbcsr_create(matrix=a_xc_munu_sub(ispin)%matrix, name="ADMM_XC", &
310 dist=sub_env%dbcsr_dist, matrix_type=dbcsr_type_symmetric, &
311 row_blk_size=blk_sizes, col_blk_size=blk_sizes)
312 CALL cp_dbcsr_alloc_block_from_nbl(a_xc_munu_sub(ispin)%matrix, sub_env%sab_aux_fit)
313 CALL dbcsr_set(a_xc_munu_sub(ispin)%matrix, 0.0_dp)
314 END DO
315
316 CALL pw_env_get(sub_env%pw_env, auxbas_pw_pool=auxbas_pw_pool)
317 ALLOCATE (v_rspace_sub(nspins))
318 DO ispin = 1, nspins
319 CALL auxbas_pw_pool%create_pw(v_rspace_sub(ispin))
320 CALL pw_zero(v_rspace_sub(ispin))
321 END DO
322
323 IF (admm_env%do_gapw) THEN
324 basis_type = "AUX_FIT_SOFT"
325 task_list => sub_env%task_list_aux_fit_soft
326 ELSE
327 basis_type = "AUX_FIT"
328 task_list => sub_env%task_list_aux_fit
329 END IF
330
331 CALL tddfpt_apply_xc(a_ia_rspace=v_rspace_sub, &
332 kernel_env=kernel_env_admm_aux, &
333 rho_ia_struct=work_matrices%rho_aux_fit_struct_sub, &
334 is_rks_triplets=is_rks_triplets, pw_env=sub_env%pw_env, &
335 work_v_xc=work_matrices%wpw_rspace_sub, &
336 work_v_xc_tau=work_matrices%wpw_tau_rspace_sub, &
337 spinflip=spinflip)
338 DO ispin = 1, nspins
339 CALL pw_scale(v_rspace_sub(ispin), v_rspace_sub(ispin)%pw_grid%dvol)
340 CALL integrate_v_rspace(v_rspace=v_rspace_sub(ispin), &
341 hmat=a_xc_munu_sub(ispin), &
342 qs_env=qs_env, calculate_forces=.false., &
343 pw_env_external=sub_env%pw_env, &
344 basis_type=basis_type, &
345 task_list_external=task_list)
346 END DO
347 IF (admm_env%do_gapw) THEN
348 rho_atom_set => sub_env%local_rho_set_admm%rho_atom_set
349 rho1_atom_set => work_matrices%local_rho_set_admm%rho_atom_set
350 CALL calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, &
351 kernel_env_admm_aux%xc_section, &
352 sub_env%para_env, do_tddfpt2=.true., &
353 do_triplet=is_rks_triplets, do_sf=do_noncol, &
354 kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
355 CALL update_ks_atom(qs_env, a_xc_munu_sub, rho_ia_ao_aux_fit, forces=.false., tddft=.true., &
356 rho_atom_external=rho1_atom_set, &
357 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
358 oce_external=admm_env%admm_gapw_env%oce, &
359 sab_external=sub_env%sab_aux_fit)
360 END IF
361 ALLOCATE (dbwork)
362 CALL dbcsr_create(dbwork, template=work_matrices%A_ia_munu_sub(1)%matrix)
363 CALL cp_fm_create(work_aux_orb, &
364 matrix_struct=work_matrices%wfm_aux_orb_sub%matrix_struct)
365 CALL cp_fm_create(work_orb_orb, &
366 matrix_struct=work_matrices%rho_ao_orb_fm_sub%matrix_struct)
367 CALL cp_fm_get_info(work_aux_orb, nrow_global=nao_aux, ncol_global=nao)
368 DO ispin = 1, nspins
369 CALL cp_dbcsr_sm_fm_multiply(a_xc_munu_sub(ispin)%matrix, sub_env%admm_A, &
370 work_aux_orb, nao)
371 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, sub_env%admm_A, &
372 work_aux_orb, 0.0_dp, work_orb_orb)
373 CALL dbcsr_copy(dbwork, work_matrices%A_ia_munu_sub(1)%matrix)
374 CALL dbcsr_set(dbwork, 0.0_dp)
375 CALL copy_fm_to_dbcsr(work_orb_orb, dbwork, keep_sparsity=.true.)
376 CALL dbcsr_add(work_matrices%A_ia_munu_sub(ispin)%matrix, dbwork, 1.0_dp, 1.0_dp)
377 END DO
378 CALL dbcsr_release(dbwork)
379 DEALLOCATE (dbwork)
380 DO ispin = 1, nspins
381 CALL auxbas_pw_pool%give_back_pw(v_rspace_sub(ispin))
382 END DO
383 DEALLOCATE (v_rspace_sub)
384 CALL cp_fm_release(work_aux_orb)
385 CALL cp_fm_release(work_orb_orb)
386 DO ispin = 1, nspins
387 CALL dbcsr_deallocate_matrix(a_xc_munu_sub(ispin)%matrix)
388 END DO
389 DEALLOCATE (a_xc_munu_sub)
390 ELSE
391 CALL tddfpt_apply_xc(a_ia_rspace=work_matrices%A_ia_rspace_sub, &
392 kernel_env=kernel_env_admm_aux, &
393 rho_ia_struct=work_matrices%rho_aux_fit_struct_sub, &
394 is_rks_triplets=is_rks_triplets, pw_env=sub_env%pw_env, &
395 work_v_xc=work_matrices%wpw_rspace_sub, &
396 work_v_xc_tau=work_matrices%wpw_tau_rspace_sub, &
397 spinflip=spinflip)
398 IF (admm_env%do_gapw) THEN
399 cpwarn("GAPW/ADMM needs symmetric ADMM kernel")
400 cpabort("GAPW/ADMM@TDDFT")
401 END IF
402 END IF
403 END IF
404 END IF
405
406 ! electron-hole Coulomb interaction
407 IF ((.NOT. is_rks_triplets) .AND. (spinflip == no_sf_tddfpt)) THEN
408 ! a sum J_i{alpha}a{alpha}_munu + J_i{beta}a{beta}_munu can be computed by solving
409 ! the Poisson equation for combined density (rho_{ia,alpha} + rho_{ia,beta}) .
410 ! The following action will destroy reciprocal-space grid in spin-unrestricted case.
411 DO ispin = 2, nspins
412 CALL pw_axpy(rho_ia_g(ispin), rho_ia_g(1))
413 END DO
414 CALL tddfpt_apply_coulomb(a_ia_rspace=work_matrices%A_ia_rspace_sub, &
415 rho_ia_g=rho_ia_g(1), &
416 local_rho_set=work_matrices%local_rho_set, &
417 hartree_local=work_matrices%hartree_local, &
418 qs_env=qs_env, sub_env=sub_env, gapw=gapw, &
419 work_v_gspace=work_matrices%wpw_gspace_sub(1), &
420 work_v_rspace=work_matrices%wpw_rspace_sub(1), &
421 tddfpt_mgrid=tddfpt_mgrid)
422 END IF
423
424 ! convert from the plane-wave representation into the Gaussian basis set representation
425 DO ispin = 1, nspins
426 IF (.NOT. do_lrigpw) THEN
427 CALL pw_scale(work_matrices%A_ia_rspace_sub(ispin), &
428 work_matrices%A_ia_rspace_sub(ispin)%pw_grid%dvol)
429
430 IF (gapw) THEN
431 CALL integrate_v_rspace(v_rspace=work_matrices%A_ia_rspace_sub(ispin), &
432 hmat=work_matrices%A_ia_munu_sub(ispin), &
433 qs_env=qs_env, calculate_forces=.false., gapw=gapw, &
434 pw_env_external=sub_env%pw_env, &
435 task_list_external=sub_env%task_list_orb_soft)
436 ELSEIF (gapw_xc) THEN
437 IF (.NOT. is_rks_triplets) THEN
438 CALL integrate_v_rspace(v_rspace=work_matrices%A_ia_rspace_sub(ispin), &
439 hmat=work_matrices%A_ia_munu_sub(ispin), &
440 qs_env=qs_env, calculate_forces=.false., gapw=.false., &
441 pw_env_external=sub_env%pw_env, task_list_external=sub_env%task_list_orb)
442 END IF
443 ELSE
444 CALL integrate_v_rspace(v_rspace=work_matrices%A_ia_rspace_sub(ispin), &
445 hmat=work_matrices%A_ia_munu_sub(ispin), &
446 qs_env=qs_env, calculate_forces=.false., gapw=.false., &
447 pw_env_external=sub_env%pw_env, task_list_external=sub_env%task_list_orb)
448 END IF
449 ELSE ! for full kernel using lri
450 CALL pw_scale(work_matrices%A_ia_rspace_sub(ispin), &
451 work_matrices%A_ia_rspace_sub(ispin)%pw_grid%dvol)
452 lri_v_int => kernel_env%lri_density%lri_coefs(ispin)%lri_kinds
453 CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
454 DO ikind = 1, nkind
455 lri_v_int(ikind)%v_int = 0.0_dp
456 END DO
457 CALL integrate_v_rspace_one_center(work_matrices%A_ia_rspace_sub(ispin), &
458 qs_env, lri_v_int, .false., "P_LRI_AUX")
459 DO ikind = 1, nkind
460 CALL para_env%sum(lri_v_int(ikind)%v_int)
461 END DO
462 END IF ! for full kernel using lri
463 END DO
464
465 ! local atom contributions
466 IF (.NOT. do_lrigpw) THEN
467 IF (gapw .OR. gapw_xc) THEN
468 ! rho_ia_ao will not be touched
469 CALL update_ks_atom(qs_env, work_matrices%A_ia_munu_sub, rho_ia_ao, forces=.false., &
470 rho_atom_external=work_matrices%local_rho_set%rho_atom_set, &
471 tddft=.true.)
472 END IF
473 END IF
474
475 ! calculate Coulomb contribution to response vector for lrigpw !
476 ! this is restricting lri to Coulomb only at the moment !
477 IF (do_lrigpw .AND. (.NOT. is_rks_triplets)) THEN !
478 CALL tddfpt2_lri_amat(qs_env, sub_env, kernel_env%lri_env, lri_v_int, work_matrices%A_ia_munu_sub)
479 END IF
480
481 IF (ALLOCATED(work_matrices%evects_sub)) THEN
482 DO ispin = 1, nspins
483 CALL cp_dbcsr_sm_fm_multiply(work_matrices%A_ia_munu_sub(ispin)%matrix, &
484 sub_env%mos_occ(ispin), &
485 work_matrices%Aop_evects_sub(ispin, ivect), &
486 ncol=nactive(ispin), alpha=1.0_dp, beta=0.0_dp)
487 END DO
488 ELSE
489 DO ispin = 1, nspins
490 CALL cp_dbcsr_sm_fm_multiply(work_matrices%A_ia_munu_sub(ispin)%matrix, &
491 sub_env%mos_occ(ispin), &
492 aop_evects(ispin, ivect), &
493 ncol=nactive(ispin), alpha=1.0_dp, beta=0.0_dp)
494 END DO
495 END IF
496 END DO
497
498 CALL timestop(handle)
499
500 END SUBROUTINE fhxc_kernel
501
502! **************************************************************************************************
503!> \brief Compute action matrix-vector products with the sTDA Kernel
504!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
505!> \param evects TDDFPT trial vectors
506!> \param is_rks_triplets indicates that a triplet excited states calculation using
507!> spin-unpolarised molecular orbitals has been requested
508!> \param qs_env Quickstep environment
509!> \param stda_control control parameters for sTDA kernel
510!> \param stda_env ...
511!> \param sub_env parallel (sub)group environment
512!> \param work_matrices collection of work matrices (modified on exit)
513!> \par History
514!> * 04.2019 initial version [JHU]
515! **************************************************************************************************
516 SUBROUTINE stda_kernel(Aop_evects, evects, is_rks_triplets, &
517 qs_env, stda_control, stda_env, &
518 sub_env, work_matrices)
519
520 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(INOUT) :: aop_evects
521 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: evects
522 LOGICAL, INTENT(in) :: is_rks_triplets
523 TYPE(qs_environment_type), POINTER :: qs_env
524 TYPE(stda_control_type) :: stda_control
525 TYPE(stda_env_type) :: stda_env
526 TYPE(tddfpt_subgroup_env_type) :: sub_env
527 TYPE(tddfpt_work_matrices), INTENT(inout) :: work_matrices
528
529 CHARACTER(LEN=*), PARAMETER :: routinen = 'stda_kernel'
530
531 INTEGER :: handle, ivect, nvects
532
533 CALL timeset(routinen, handle)
534
535 nvects = SIZE(evects, 2)
536
537 DO ivect = 1, nvects
538 IF (ALLOCATED(work_matrices%evects_sub)) THEN
539 IF (ASSOCIATED(work_matrices%evects_sub(1, ivect)%matrix_struct)) THEN
540 CALL stda_calculate_kernel(qs_env, stda_control, stda_env, sub_env, work_matrices, &
541 is_rks_triplets, work_matrices%evects_sub(:, ivect), &
542 work_matrices%Aop_evects_sub(:, ivect))
543 ELSE
544 ! skip trial vectors which are assigned to different parallel groups
545 cycle
546 END IF
547 ELSE
548 CALL stda_calculate_kernel(qs_env, stda_control, stda_env, sub_env, work_matrices, &
549 is_rks_triplets, evects(:, ivect), aop_evects(:, ivect))
550 END IF
551 END DO
552
553 CALL timestop(handle)
554
555 END SUBROUTINE stda_kernel
556
557! **************************************************************************************************
558
559END MODULE qs_tddfpt2_fhxc
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
pw_methods::pw_axpy
Definition pw_methods.F:165
pw_methods::pw_scale
Definition pw_methods.F:94
pw_methods::pw_zero
Definition pw_methods.F:83
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.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_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:807
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1194
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1132
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:253
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_dbcsr_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition cp_dbcsr_operations.F:695
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
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:1009
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::tddfpt_sf_col
integer, parameter, public tddfpt_sf_col
Definition input_constants.F:586
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:873
input_constants::tddfpt_sf_noncol
integer, parameter, public tddfpt_sf_noncol
Definition input_constants.F:586
input_constants::no_sf_tddfpt
integer, parameter, public no_sf_tddfpt
Definition input_constants.F:586
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
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
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_methods
Definition pw_methods.F:25
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:526
qs_gapw_densities
Definition qs_gapw_densities.F:9
qs_gapw_densities::prepare_gapw_den
subroutine, public prepare_gapw_den(qs_env, local_rho_set, do_rho0, kind_set_external, pw_env_sub)
...
Definition qs_gapw_densities.F:57
qs_integrate_potential
Integrate single or product functions over a potential on a RS grid.
Definition qs_integrate_potential.F:22
qs_kernel_types
Definition qs_kernel_types.F:8
qs_ks_atom
routines that build the Kohn-Sham matrix contributions coming from local atomic densities
Definition qs_ks_atom.F:12
qs_ks_atom::update_ks_atom
subroutine, public update_ks_atom(qs_env, ksmat, pmat, forces, tddft, rho_atom_external, kind_set_external, oce_external, sab_external, kscale, kintegral, kforce, fscale)
The correction to the KS matrix due to the GAPW local terms to the hartree and XC contributions is he...
Definition qs_ks_atom.F:110
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_tddfpt
subroutine, public qs_rho_update_tddfpt(rho_struct, qs_env, pw_env_external, task_list_external, para_env_external, tddfpt_lri_env, tddfpt_lri_density)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g
Definition qs_rho_methods.F:679
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition qs_rho_methods.F:378
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
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_fhxc
Definition qs_tddfpt2_fhxc.F:8
qs_tddfpt2_fhxc::fhxc_kernel
subroutine, public fhxc_kernel(aop_evects, evects, is_rks_triplets, do_hfx, do_admm, qs_env, kernel_env, kernel_env_admm_aux, sub_env, work_matrices, admm_symm, admm_xc_correction, do_lrigpw, tddfpt_mgrid)
Compute action matrix-vector products with the FHxc Kernel.
Definition qs_tddfpt2_fhxc.F:103
qs_tddfpt2_fhxc::stda_kernel
subroutine, public stda_kernel(aop_evects, evects, is_rks_triplets, qs_env, stda_control, stda_env, sub_env, work_matrices)
Compute action matrix-vector products with the sTDA Kernel.
Definition qs_tddfpt2_fhxc.F:519
qs_tddfpt2_lri_utils
Definition qs_tddfpt2_lri_utils.F:8
qs_tddfpt2_lri_utils::tddfpt2_lri_amat
subroutine, public tddfpt2_lri_amat(qs_env, sub_env, lri_env, lri_v_int, a_ia_munu_sub)
Calculate contribution to response vector for LRI.
Definition qs_tddfpt2_lri_utils.F:251
qs_tddfpt2_operators
Definition qs_tddfpt2_operators.F:8
qs_tddfpt2_operators::tddfpt_apply_xc
subroutine, public tddfpt_apply_xc(a_ia_rspace, kernel_env, rho_ia_struct, is_rks_triplets, pw_env, work_v_xc, work_v_xc_tau, spinflip)
Driver routine for applying fxc (analyic vs. finite difference for testing.
Definition qs_tddfpt2_operators.F:285
qs_tddfpt2_operators::tddfpt_apply_coulomb
subroutine, public tddfpt_apply_coulomb(a_ia_rspace, rho_ia_g, local_rho_set, hartree_local, qs_env, sub_env, gapw, work_v_gspace, work_v_rspace, tddfpt_mgrid)
Update v_rspace by adding coulomb term.
Definition qs_tddfpt2_operators.F:188
qs_tddfpt2_operators::tddfpt_apply_xc_potential
subroutine, public tddfpt_apply_xc_potential(a_ia_rspace, fxc_rspace, rho_ia_struct, is_rks_triplets)
Routine for applying fxc potential.
Definition qs_tddfpt2_operators.F:324
qs_tddfpt2_stda_types
Simplified Tamm Dancoff approach (sTDA).
Definition qs_tddfpt2_stda_types.F:10
qs_tddfpt2_stda_utils
Simplified Tamm Dancoff approach (sTDA).
Definition qs_tddfpt2_stda_utils.F:10
qs_tddfpt2_stda_utils::stda_calculate_kernel
subroutine, public stda_calculate_kernel(qs_env, stda_control, stda_env, sub_env, work, is_rks_triplets, x, res)
...Calculate the sTDA kernel contribution by contracting the Lowdin MO coefficients – transition char...
Definition qs_tddfpt2_stda_utils.F:509
qs_tddfpt2_subgroups
Definition qs_tddfpt2_subgroups.F:8
qs_tddfpt2_types
Definition qs_tddfpt2_types.F:8
qs_vxc_atom
routines that build the integrals of the Vxc potential calculated for the atomic density in the basis...
Definition qs_vxc_atom.F:12
qs_vxc_atom::calculate_xc_2nd_deriv_atom
subroutine, public calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, xc_section, para_env, do_tddfpt2, do_triplet, do_sf, kind_set_external)
...
Definition qs_vxc_atom.F:727
task_list_types
types for task lists
Definition task_list_types.F:14
admm_types::admm_type
stores some data used in wavefunction fitting
Definition admm_types.F:120
cp_control_types::dft_control_type
Definition cp_control_types.F:622
cp_control_types::stda_control_type
Definition cp_control_types.F:483
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_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
lri_environment_types::lri_kind_type
Definition lri_environment_types.F:332
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
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_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
qs_tddfpt2_stda_types::stda_env_type
Definition qs_tddfpt2_stda_types.F:45
qs_tddfpt2_subgroups::tddfpt_subgroup_env_type
Parallel (sub)group environment.
Definition qs_tddfpt2_subgroups.F:102
qs_tddfpt2_types::tddfpt_work_matrices
Set of temporary ("work") matrices.
Definition qs_tddfpt2_types.F:110
task_list_types::task_list_type
Definition task_list_types.F:58