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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 USE kinds, ONLY: default_string_length,&
25 dp
26 USE lri_environment_types, ONLY: lri_kind_type
27 USE message_passing, ONLY: mp_para_env_type
28 USE parallel_gemm_api, ONLY: parallel_gemm
29 USE pw_env_types, ONLY: pw_env_get
30 USE pw_methods, ONLY: pw_axpy,&
31 pw_scale,&
32 pw_zero
33 USE pw_pool_types, ONLY: pw_pool_type
34 USE pw_types, ONLY: pw_c1d_gs_type,&
35 pw_r3d_rs_type
36 USE qs_environment_types, ONLY: get_qs_env,&
37 qs_environment_type
38 USE qs_gapw_densities, ONLY: prepare_gapw_den
39 USE qs_integrate_potential, ONLY: integrate_v_rspace,&
40 integrate_v_rspace_one_center
41 USE qs_kernel_types, ONLY: full_kernel_env_type
42 USE qs_ks_atom, ONLY: update_ks_atom
43 USE qs_rho_atom_types, ONLY: rho_atom_type
44 USE qs_rho_methods, ONLY: qs_rho_update_rho,&
45 qs_rho_update_tddfpt
46 USE qs_rho_types, ONLY: qs_rho_get
47 USE qs_tddfpt2_densities, ONLY: tddfpt_construct_aux_fit_density
48 USE qs_tddfpt2_lri_utils, ONLY: tddfpt2_lri_amat
49 USE qs_tddfpt2_operators, ONLY: tddfpt_apply_coulomb,&
50 tddfpt_apply_xc,&
51 tddfpt_apply_xc_potential
52 USE qs_tddfpt2_stda_types, ONLY: stda_env_type
53 USE qs_tddfpt2_stda_utils, ONLY: stda_calculate_kernel
54 USE qs_tddfpt2_subgroups, ONLY: tddfpt_subgroup_env_type
55 USE qs_tddfpt2_types, ONLY: tddfpt_work_matrices
56 USE qs_vxc_atom, ONLY: calculate_xc_2nd_deriv_atom
57 USE task_list_types, ONLY: task_list_type
58#include "./base/base_uses.f90"
59
60 IMPLICIT NONE
61
62 PRIVATE
63
64 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_fhxc'
65
66 INTEGER, PARAMETER, PRIVATE :: maxspins = 2
67
68 PUBLIC :: fhxc_kernel, stda_kernel
69
70! **************************************************************************************************
71
72CONTAINS
73
74! **************************************************************************************************
75!> \brief Compute action matrix-vector products with the FHxc Kernel
76!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
77!> \param evects TDDFPT trial vectors
78!> \param is_rks_triplets indicates that a triplet excited states calculation using
79!> spin-unpolarised molecular orbitals has been requested
80!> \param do_hfx flag that activates computation of exact-exchange terms
81!> \param do_admm ...
82!> \param qs_env Quickstep environment
83!> \param kernel_env kernel environment
84!> \param kernel_env_admm_aux kernel environment for ADMM correction
85!> \param sub_env parallel (sub)group environment
86!> \param work_matrices collection of work matrices (modified on exit)
87!> \param admm_symm use symmetric definition of ADMM kernel correction
88!> \param admm_xc_correction use ADMM XC kernel correction
89!> \param do_lrigpw ...
90!> \param tddfpt_mgrid ...
91!> \par History
92!> * 06.2016 created [Sergey Chulkov]
93!> * 03.2017 refactored [Sergey Chulkov]
94!> * 04.2019 refactored [JHU]
95! **************************************************************************************************
96 SUBROUTINE fhxc_kernel(Aop_evects, evects, is_rks_triplets, &
97 do_hfx, do_admm, qs_env, kernel_env, kernel_env_admm_aux, &
98 sub_env, work_matrices, admm_symm, admm_xc_correction, do_lrigpw, &
99 tddfpt_mgrid)
100 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(INOUT) :: aop_evects
101 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: evects
102 LOGICAL, INTENT(in) :: is_rks_triplets, do_hfx, do_admm
103 TYPE(qs_environment_type), POINTER :: qs_env
104 TYPE(full_kernel_env_type), POINTER :: kernel_env, kernel_env_admm_aux
105 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
106 TYPE(tddfpt_work_matrices), INTENT(inout) :: work_matrices
107 LOGICAL, INTENT(in) :: admm_symm, admm_xc_correction, &
108 do_lrigpw, tddfpt_mgrid
109
110 CHARACTER(LEN=*), PARAMETER :: routinen = 'fhxc_kernel'
111
112 CHARACTER(LEN=default_string_length) :: basis_type
113 INTEGER :: handle, ikind, ispin, ivect, nao, &
114 nao_aux, nkind, nspins, nvects
115 INTEGER, DIMENSION(:), POINTER :: blk_sizes
116 INTEGER, DIMENSION(maxspins) :: nactive
117 LOGICAL :: gapw, gapw_xc
118 TYPE(admm_type), POINTER :: admm_env
119 TYPE(cp_fm_type) :: work_aux_orb, work_orb_orb
120 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: a_xc_munu_sub, rho_ia_ao, &
121 rho_ia_ao_aux_fit
122 TYPE(dbcsr_type), POINTER :: dbwork
123 TYPE(dft_control_type), POINTER :: dft_control
124 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
125 TYPE(mp_para_env_type), POINTER :: para_env
126 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_ia_g, rho_ia_g_aux_fit
127 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
128 TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: v_rspace_sub
129 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_ia_r, rho_ia_r_aux_fit
130 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho1_atom_set, rho_atom_set
131 TYPE(task_list_type), POINTER :: task_list
132
133 CALL timeset(routinen, handle)
134
135 nspins = SIZE(evects, 1)
136 nvects = SIZE(evects, 2)
137 IF (do_admm) THEN
138 cpassert(do_hfx)
139 cpassert(ASSOCIATED(sub_env%admm_A))
140 END IF
141 CALL get_qs_env(qs_env, dft_control=dft_control)
142
143 gapw = dft_control%qs_control%gapw
144 gapw_xc = dft_control%qs_control%gapw_xc
145
146 CALL cp_fm_get_info(evects(1, 1), nrow_global=nao)
147 DO ispin = 1, nspins
148 CALL cp_fm_get_info(evects(ispin, 1), ncol_global=nactive(ispin))
149 END DO
150
151 CALL qs_rho_get(work_matrices%rho_orb_struct_sub, rho_ao=rho_ia_ao, &
152 rho_g=rho_ia_g, rho_r=rho_ia_r)
153 IF (do_hfx .AND. do_admm) THEN
154 CALL get_qs_env(qs_env, admm_env=admm_env)
155 CALL qs_rho_get(work_matrices%rho_aux_fit_struct_sub, &
156 rho_ao=rho_ia_ao_aux_fit, rho_g=rho_ia_g_aux_fit, &
157 rho_r=rho_ia_r_aux_fit)
158 END IF
159
160 DO ivect = 1, nvects
161 IF (ALLOCATED(work_matrices%evects_sub)) THEN
162 IF (ASSOCIATED(work_matrices%evects_sub(1, ivect)%matrix_struct)) THEN
163 DO ispin = 1, nspins
164 CALL dbcsr_set(rho_ia_ao(ispin)%matrix, 0.0_dp)
165 CALL cp_dbcsr_plus_fm_fm_t(rho_ia_ao(ispin)%matrix, &
166 matrix_v=sub_env%mos_occ(ispin), &
167 matrix_g=work_matrices%evects_sub(ispin, ivect), &
168 ncol=nactive(ispin), symmetry_mode=1)
169 END DO
170 ELSE
171 ! skip trial vectors which are assigned to different parallel groups
172 cycle
173 END IF
174 ELSE
175 DO ispin = 1, nspins
176 CALL dbcsr_set(rho_ia_ao(ispin)%matrix, 0.0_dp)
177 CALL cp_dbcsr_plus_fm_fm_t(rho_ia_ao(ispin)%matrix, &
178 matrix_v=sub_env%mos_occ(ispin), &
179 matrix_g=evects(ispin, ivect), &
180 ncol=nactive(ispin), symmetry_mode=1)
181 END DO
182 END IF
183
184 IF (do_lrigpw) THEN
185 CALL qs_rho_update_tddfpt(work_matrices%rho_orb_struct_sub, qs_env, &
186 pw_env_external=sub_env%pw_env, &
187 task_list_external=sub_env%task_list_orb, &
188 para_env_external=sub_env%para_env, &
189 tddfpt_lri_env=kernel_env%lri_env, &
190 tddfpt_lri_density=kernel_env%lri_density)
191 ELSEIF (dft_control%qs_control%lrigpw .OR. &
192 dft_control%qs_control%rigpw) THEN
193 CALL qs_rho_update_tddfpt(work_matrices%rho_orb_struct_sub, qs_env, &
194 pw_env_external=sub_env%pw_env, &
195 task_list_external=sub_env%task_list_orb, &
196 para_env_external=sub_env%para_env)
197 ELSE
198 IF (gapw) THEN
199 CALL qs_rho_update_rho(work_matrices%rho_orb_struct_sub, qs_env, &
200 local_rho_set=work_matrices%local_rho_set, &
201 pw_env_external=sub_env%pw_env, &
202 task_list_external=sub_env%task_list_orb_soft, &
203 para_env_external=sub_env%para_env)
204 CALL prepare_gapw_den(qs_env, work_matrices%local_rho_set, &
205 do_rho0=(.NOT. is_rks_triplets), pw_env_sub=sub_env%pw_env)
206 ELSEIF (gapw_xc) THEN
207 CALL qs_rho_update_rho(work_matrices%rho_orb_struct_sub, qs_env, &
208 rho_xc_external=work_matrices%rho_xc_struct_sub, &
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, &
212 task_list_external_soft=sub_env%task_list_orb_soft, &
213 para_env_external=sub_env%para_env)
214 CALL prepare_gapw_den(qs_env, work_matrices%local_rho_set, do_rho0=.false., &
215 pw_env_sub=sub_env%pw_env)
216 ELSE
217 CALL qs_rho_update_rho(work_matrices%rho_orb_struct_sub, qs_env, &
218 pw_env_external=sub_env%pw_env, &
219 task_list_external=sub_env%task_list_orb, &
220 para_env_external=sub_env%para_env)
221 END IF
222 END IF
223
224 DO ispin = 1, nspins
225 CALL dbcsr_set(work_matrices%A_ia_munu_sub(ispin)%matrix, 0.0_dp)
226 END DO
227
228 ! electron-hole exchange-correlation interaction
229 DO ispin = 1, nspins
230 CALL pw_zero(work_matrices%A_ia_rspace_sub(ispin))
231 END DO
232
233 ! C_x d^{2}E_{x}^{DFT}[\rho] / d\rho^2
234 ! + C_{HF} d^{2}E_{x, ADMM}^{DFT}[\rho] / d\rho^2 in case of ADMM calculation
235 IF (gapw_xc) THEN
236 IF (kernel_env%do_exck) THEN
237 cpabort("NYA")
238 ELSE
239 CALL tddfpt_apply_xc(a_ia_rspace=work_matrices%A_ia_rspace_sub, kernel_env=kernel_env, &
240 rho_ia_struct=work_matrices%rho_xc_struct_sub, &
241 is_rks_triplets=is_rks_triplets, pw_env=sub_env%pw_env, &
242 work_v_xc=work_matrices%wpw_rspace_sub, &
243 work_v_xc_tau=work_matrices%wpw_tau_rspace_sub)
244 END IF
245 DO ispin = 1, nspins
246 CALL pw_scale(work_matrices%A_ia_rspace_sub(ispin), &
247 work_matrices%A_ia_rspace_sub(ispin)%pw_grid%dvol)
248 CALL integrate_v_rspace(v_rspace=work_matrices%A_ia_rspace_sub(ispin), &
249 hmat=work_matrices%A_ia_munu_sub(ispin), &
250 qs_env=qs_env, calculate_forces=.false., gapw=gapw_xc, &
251 pw_env_external=sub_env%pw_env, &
252 task_list_external=sub_env%task_list_orb_soft)
253 CALL pw_zero(work_matrices%A_ia_rspace_sub(ispin))
254 END DO
255 ELSE
256 IF (kernel_env%do_exck) THEN
257 CALL tddfpt_apply_xc_potential(work_matrices%A_ia_rspace_sub, work_matrices%fxc_rspace_sub, &
258 work_matrices%rho_orb_struct_sub, is_rks_triplets)
259 ELSE
260 CALL tddfpt_apply_xc(a_ia_rspace=work_matrices%A_ia_rspace_sub, kernel_env=kernel_env, &
261 rho_ia_struct=work_matrices%rho_orb_struct_sub, &
262 is_rks_triplets=is_rks_triplets, pw_env=sub_env%pw_env, &
263 work_v_xc=work_matrices%wpw_rspace_sub, &
264 work_v_xc_tau=work_matrices%wpw_tau_rspace_sub)
265 END IF
266 END IF
267 IF (gapw .OR. gapw_xc) THEN
268 rho_atom_set => sub_env%local_rho_set%rho_atom_set
269 rho1_atom_set => work_matrices%local_rho_set%rho_atom_set
270 CALL calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, kernel_env%xc_section, &
271 sub_env%para_env, do_tddfpt2=.true., do_triplet=is_rks_triplets)
272 END IF
273
274 ! ADMM correction
275 IF (do_admm .AND. admm_xc_correction) THEN
276 IF (dft_control%admm_control%aux_exch_func /= do_admm_aux_exch_func_none) THEN
277 CALL tddfpt_construct_aux_fit_density(rho_orb_struct=work_matrices%rho_orb_struct_sub, &
278 rho_aux_fit_struct=work_matrices%rho_aux_fit_struct_sub, &
279 local_rho_set=work_matrices%local_rho_set_admm, &
280 qs_env=qs_env, sub_env=sub_env, &
281 wfm_rho_orb=work_matrices%rho_ao_orb_fm_sub, &
282 wfm_rho_aux_fit=work_matrices%rho_ao_aux_fit_fm_sub, &
283 wfm_aux_orb=work_matrices%wfm_aux_orb_sub)
284 ! - C_{HF} d^{2}E_{x, ADMM}^{DFT}[\hat{\rho}] / d\hat{\rho}^2
285 IF (admm_symm) THEN
286 CALL dbcsr_get_info(rho_ia_ao_aux_fit(1)%matrix, row_blk_size=blk_sizes)
287 ALLOCATE (a_xc_munu_sub(nspins))
288 DO ispin = 1, nspins
289 ALLOCATE (a_xc_munu_sub(ispin)%matrix)
290 CALL dbcsr_create(matrix=a_xc_munu_sub(ispin)%matrix, name="ADMM_XC", &
291 dist=sub_env%dbcsr_dist, matrix_type=dbcsr_type_symmetric, &
292 row_blk_size=blk_sizes, col_blk_size=blk_sizes)
293 CALL cp_dbcsr_alloc_block_from_nbl(a_xc_munu_sub(ispin)%matrix, sub_env%sab_aux_fit)
294 CALL dbcsr_set(a_xc_munu_sub(ispin)%matrix, 0.0_dp)
295 END DO
296
297 CALL pw_env_get(sub_env%pw_env, auxbas_pw_pool=auxbas_pw_pool)
298 ALLOCATE (v_rspace_sub(nspins))
299 DO ispin = 1, nspins
300 CALL auxbas_pw_pool%create_pw(v_rspace_sub(ispin))
301 CALL pw_zero(v_rspace_sub(ispin))
302 END DO
303
304 IF (admm_env%do_gapw) THEN
305 basis_type = "AUX_FIT_SOFT"
306 task_list => sub_env%task_list_aux_fit_soft
307 ELSE
308 basis_type = "AUX_FIT"
309 task_list => sub_env%task_list_aux_fit
310 END IF
311
312 CALL tddfpt_apply_xc(a_ia_rspace=v_rspace_sub, &
313 kernel_env=kernel_env_admm_aux, &
314 rho_ia_struct=work_matrices%rho_aux_fit_struct_sub, &
315 is_rks_triplets=is_rks_triplets, pw_env=sub_env%pw_env, &
316 work_v_xc=work_matrices%wpw_rspace_sub, &
317 work_v_xc_tau=work_matrices%wpw_tau_rspace_sub)
318 DO ispin = 1, nspins
319 CALL pw_scale(v_rspace_sub(ispin), v_rspace_sub(ispin)%pw_grid%dvol)
320 CALL integrate_v_rspace(v_rspace=v_rspace_sub(ispin), &
321 hmat=a_xc_munu_sub(ispin), &
322 qs_env=qs_env, calculate_forces=.false., &
323 pw_env_external=sub_env%pw_env, &
324 basis_type=basis_type, &
325 task_list_external=task_list)
326 END DO
327 IF (admm_env%do_gapw) THEN
328 rho_atom_set => sub_env%local_rho_set_admm%rho_atom_set
329 rho1_atom_set => work_matrices%local_rho_set_admm%rho_atom_set
330 CALL calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, &
331 kernel_env_admm_aux%xc_section, &
332 sub_env%para_env, do_tddfpt2=.true., &
333 do_triplet=is_rks_triplets, &
334 kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
335 CALL update_ks_atom(qs_env, a_xc_munu_sub, rho_ia_ao_aux_fit, forces=.false., tddft=.true., &
336 rho_atom_external=rho1_atom_set, &
337 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
338 oce_external=admm_env%admm_gapw_env%oce, &
339 sab_external=sub_env%sab_aux_fit)
340 END IF
341 ALLOCATE (dbwork)
342 CALL dbcsr_create(dbwork, template=work_matrices%A_ia_munu_sub(1)%matrix)
343 CALL cp_fm_create(work_aux_orb, &
344 matrix_struct=work_matrices%wfm_aux_orb_sub%matrix_struct)
345 CALL cp_fm_create(work_orb_orb, &
346 matrix_struct=work_matrices%rho_ao_orb_fm_sub%matrix_struct)
347 CALL cp_fm_get_info(work_aux_orb, nrow_global=nao_aux, ncol_global=nao)
348 DO ispin = 1, nspins
349 CALL cp_dbcsr_sm_fm_multiply(a_xc_munu_sub(ispin)%matrix, sub_env%admm_A, &
350 work_aux_orb, nao)
351 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, sub_env%admm_A, &
352 work_aux_orb, 0.0_dp, work_orb_orb)
353 CALL dbcsr_copy(dbwork, work_matrices%A_ia_munu_sub(1)%matrix)
354 CALL dbcsr_set(dbwork, 0.0_dp)
355 CALL copy_fm_to_dbcsr(work_orb_orb, dbwork, keep_sparsity=.true.)
356 CALL dbcsr_add(work_matrices%A_ia_munu_sub(ispin)%matrix, dbwork, 1.0_dp, 1.0_dp)
357 END DO
358 CALL dbcsr_release(dbwork)
359 DEALLOCATE (dbwork)
360 DO ispin = 1, nspins
361 CALL auxbas_pw_pool%give_back_pw(v_rspace_sub(ispin))
362 END DO
363 DEALLOCATE (v_rspace_sub)
364 CALL cp_fm_release(work_aux_orb)
365 CALL cp_fm_release(work_orb_orb)
366 DO ispin = 1, nspins
367 CALL dbcsr_deallocate_matrix(a_xc_munu_sub(ispin)%matrix)
368 END DO
369 DEALLOCATE (a_xc_munu_sub)
370 ELSE
371 CALL tddfpt_apply_xc(a_ia_rspace=work_matrices%A_ia_rspace_sub, &
372 kernel_env=kernel_env_admm_aux, &
373 rho_ia_struct=work_matrices%rho_aux_fit_struct_sub, &
374 is_rks_triplets=is_rks_triplets, pw_env=sub_env%pw_env, &
375 work_v_xc=work_matrices%wpw_rspace_sub, &
376 work_v_xc_tau=work_matrices%wpw_tau_rspace_sub)
377 IF (admm_env%do_gapw) THEN
378 cpwarn("GAPW/ADMM needs symmetric ADMM kernel")
379 cpabort("GAPW/ADMM@TDDFT")
380 END IF
381 END IF
382 END IF
383 END IF
384
385 ! electron-hole Coulomb interaction
386 IF (.NOT. is_rks_triplets) THEN
387 ! a sum J_i{alpha}a{alpha}_munu + J_i{beta}a{beta}_munu can be computed by solving
388 ! the Poisson equation for combined density (rho_{ia,alpha} + rho_{ia,beta}) .
389 ! The following action will destroy reciprocal-space grid in spin-unrestricted case.
390 DO ispin = 2, nspins
391 CALL pw_axpy(rho_ia_g(ispin), rho_ia_g(1))
392 END DO
393 CALL tddfpt_apply_coulomb(a_ia_rspace=work_matrices%A_ia_rspace_sub, &
394 rho_ia_g=rho_ia_g(1), &
395 local_rho_set=work_matrices%local_rho_set, &
396 hartree_local=work_matrices%hartree_local, &
397 qs_env=qs_env, sub_env=sub_env, gapw=gapw, &
398 work_v_gspace=work_matrices%wpw_gspace_sub(1), &
399 work_v_rspace=work_matrices%wpw_rspace_sub(1), &
400 tddfpt_mgrid=tddfpt_mgrid)
401 END IF
402
403 ! convert from the plane-wave representation into the Gaussian basis set representation
404 DO ispin = 1, nspins
405 IF (.NOT. do_lrigpw) THEN
406 CALL pw_scale(work_matrices%A_ia_rspace_sub(ispin), &
407 work_matrices%A_ia_rspace_sub(ispin)%pw_grid%dvol)
408
409 IF (gapw) THEN
410 CALL integrate_v_rspace(v_rspace=work_matrices%A_ia_rspace_sub(ispin), &
411 hmat=work_matrices%A_ia_munu_sub(ispin), &
412 qs_env=qs_env, calculate_forces=.false., gapw=gapw, &
413 pw_env_external=sub_env%pw_env, &
414 task_list_external=sub_env%task_list_orb_soft)
415 ELSEIF (gapw_xc) THEN
416 IF (.NOT. is_rks_triplets) THEN
417 CALL integrate_v_rspace(v_rspace=work_matrices%A_ia_rspace_sub(ispin), &
418 hmat=work_matrices%A_ia_munu_sub(ispin), &
419 qs_env=qs_env, calculate_forces=.false., gapw=.false., &
420 pw_env_external=sub_env%pw_env, task_list_external=sub_env%task_list_orb)
421 END IF
422 ELSE
423 CALL integrate_v_rspace(v_rspace=work_matrices%A_ia_rspace_sub(ispin), &
424 hmat=work_matrices%A_ia_munu_sub(ispin), &
425 qs_env=qs_env, calculate_forces=.false., gapw=.false., &
426 pw_env_external=sub_env%pw_env, task_list_external=sub_env%task_list_orb)
427 END IF
428 ELSE ! for full kernel using lri
429 CALL pw_scale(work_matrices%A_ia_rspace_sub(ispin), &
430 work_matrices%A_ia_rspace_sub(ispin)%pw_grid%dvol)
431 lri_v_int => kernel_env%lri_density%lri_coefs(ispin)%lri_kinds
432 CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
433 DO ikind = 1, nkind
434 lri_v_int(ikind)%v_int = 0.0_dp
435 END DO
436 CALL integrate_v_rspace_one_center(work_matrices%A_ia_rspace_sub(ispin), &
437 qs_env, lri_v_int, .false., "P_LRI_AUX")
438 DO ikind = 1, nkind
439 CALL para_env%sum(lri_v_int(ikind)%v_int)
440 END DO
441 END IF ! for full kernel using lri
442 END DO
443
444 ! local atom contributions
445 IF (.NOT. do_lrigpw) THEN
446 IF (gapw .OR. gapw_xc) THEN
447 ! rho_ia_ao will not be touched
448 CALL update_ks_atom(qs_env, work_matrices%A_ia_munu_sub, rho_ia_ao, forces=.false., &
449 rho_atom_external=work_matrices%local_rho_set%rho_atom_set, &
450 tddft=.true.)
451 END IF
452 END IF
453
454 ! calculate Coulomb contribution to response vector for lrigpw !
455 ! this is restricting lri to Coulomb only at the moment !
456 IF (do_lrigpw .AND. (.NOT. is_rks_triplets)) THEN !
457 CALL tddfpt2_lri_amat(qs_env, sub_env, kernel_env%lri_env, lri_v_int, work_matrices%A_ia_munu_sub)
458 END IF
459
460 IF (ALLOCATED(work_matrices%evects_sub)) THEN
461 DO ispin = 1, nspins
462 CALL cp_dbcsr_sm_fm_multiply(work_matrices%A_ia_munu_sub(ispin)%matrix, &
463 sub_env%mos_occ(ispin), &
464 work_matrices%Aop_evects_sub(ispin, ivect), &
465 ncol=nactive(ispin), alpha=1.0_dp, beta=0.0_dp)
466 END DO
467 ELSE
468 DO ispin = 1, nspins
469 CALL cp_dbcsr_sm_fm_multiply(work_matrices%A_ia_munu_sub(ispin)%matrix, &
470 sub_env%mos_occ(ispin), &
471 aop_evects(ispin, ivect), &
472 ncol=nactive(ispin), alpha=1.0_dp, beta=0.0_dp)
473 END DO
474 END IF
475 END DO
476
477 CALL timestop(handle)
478
479 END SUBROUTINE fhxc_kernel
480
481! **************************************************************************************************
482!> \brief Compute action matrix-vector products with the sTDA Kernel
483!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
484!> \param evects TDDFPT trial vectors
485!> \param is_rks_triplets indicates that a triplet excited states calculation using
486!> spin-unpolarised molecular orbitals has been requested
487!> \param qs_env Quickstep environment
488!> \param stda_control control parameters for sTDA kernel
489!> \param stda_env ...
490!> \param sub_env parallel (sub)group environment
491!> \param work_matrices collection of work matrices (modified on exit)
492!> \par History
493!> * 04.2019 initial version [JHU]
494! **************************************************************************************************
495 SUBROUTINE stda_kernel(Aop_evects, evects, is_rks_triplets, &
496 qs_env, stda_control, stda_env, &
497 sub_env, work_matrices)
498
499 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(INOUT) :: aop_evects
500 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: evects
501 LOGICAL, INTENT(in) :: is_rks_triplets
502 TYPE(qs_environment_type), POINTER :: qs_env
503 TYPE(stda_control_type) :: stda_control
504 TYPE(stda_env_type) :: stda_env
505 TYPE(tddfpt_subgroup_env_type) :: sub_env
506 TYPE(tddfpt_work_matrices), INTENT(inout) :: work_matrices
507
508 CHARACTER(LEN=*), PARAMETER :: routinen = 'stda_kernel'
509
510 INTEGER :: handle, ivect, nvects
511
512 CALL timeset(routinen, handle)
513
514 nvects = SIZE(evects, 2)
515
516 DO ivect = 1, nvects
517 IF (ALLOCATED(work_matrices%evects_sub)) THEN
518 IF (ASSOCIATED(work_matrices%evects_sub(1, ivect)%matrix_struct)) THEN
519 CALL stda_calculate_kernel(qs_env, stda_control, stda_env, sub_env, work_matrices, &
520 is_rks_triplets, work_matrices%evects_sub(:, ivect), &
521 work_matrices%Aop_evects_sub(:, ivect))
522 ELSE
523 ! skip trial vectors which are assigned to different parallel groups
524 cycle
525 END IF
526 ELSE
527 CALL stda_calculate_kernel(qs_env, stda_control, stda_env, sub_env, work_matrices, &
528 is_rks_triplets, evects(:, ivect), aop_evects(:, ivect))
529 END IF
530 END DO
531
532 CALL timestop(handle)
533
534 END SUBROUTINE stda_kernel
535
536! **************************************************************************************************
537
538END MODULE qs_tddfpt2_fhxc
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
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:164
pw_methods::pw_scale
Definition pw_methods.F:93
pw_methods::pw_zero
Definition pw_methods.F:82
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:233
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
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:794
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1119
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:251
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::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:869
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, 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, ecoul_1c, rho0_s_rs, rho0_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)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
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:55
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:678
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:377
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:100
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:498
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_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:177
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)
Driver routine for applying fxc (analyic vs. finite difference for testing.
Definition qs_tddfpt2_operators.F:270
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:306
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, kind_set_external)
...
Definition qs_vxc_atom.F:442
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:570
cp_control_types::stda_control_type
Definition cp_control_types.F:445
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
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:217
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