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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 2000-2024 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_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
13 USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,&
14 cp_dbcsr_plus_fm_fm_t,&
15 cp_dbcsr_sm_fm_multiply
16 USE cp_fm_types, ONLY: cp_fm_create,&
17 cp_fm_get_info,&
18 cp_fm_release,&
19 cp_fm_type
20 USE dbcsr_api, ONLY: &
21 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_get_info, &
22 dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_symmetric
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!> \par History
91!> * 06.2016 created [Sergey Chulkov]
92!> * 03.2017 refactored [Sergey Chulkov]
93!> * 04.2019 refactored [JHU]
94! **************************************************************************************************
95 SUBROUTINE fhxc_kernel(Aop_evects, evects, is_rks_triplets, &
96 do_hfx, do_admm, qs_env, kernel_env, kernel_env_admm_aux, &
97 sub_env, work_matrices, admm_symm, admm_xc_correction, do_lrigpw)
98 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: aop_evects, evects
99 LOGICAL, INTENT(in) :: is_rks_triplets, do_hfx, do_admm
100 TYPE(qs_environment_type), POINTER :: qs_env
101 TYPE(full_kernel_env_type), POINTER :: kernel_env, kernel_env_admm_aux
102 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
103 TYPE(tddfpt_work_matrices), INTENT(inout) :: work_matrices
104 LOGICAL, INTENT(in) :: admm_symm, admm_xc_correction, do_lrigpw
105
106 CHARACTER(LEN=*), PARAMETER :: routinen = 'fhxc_kernel'
107
108 CHARACTER(LEN=default_string_length) :: basis_type
109 INTEGER :: handle, ikind, ispin, ivect, nao, &
110 nao_aux, nkind, nspins, nvects
111 INTEGER, DIMENSION(:), POINTER :: blk_sizes
112 INTEGER, DIMENSION(maxspins) :: nactive
113 LOGICAL :: gapw, gapw_xc
114 TYPE(admm_type), POINTER :: admm_env
115 TYPE(cp_fm_type) :: work_aux_orb, work_orb_orb
116 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: a_xc_munu_sub, rho_ia_ao, &
117 rho_ia_ao_aux_fit
118 TYPE(dbcsr_type), POINTER :: dbwork
119 TYPE(dft_control_type), POINTER :: dft_control
120 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
121 TYPE(mp_para_env_type), POINTER :: para_env
122 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_ia_g, rho_ia_g_aux_fit
123 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
124 TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: v_rspace_sub
125 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_ia_r, rho_ia_r_aux_fit
126 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho1_atom_set, rho_atom_set
127 TYPE(task_list_type), POINTER :: task_list
128
129 CALL timeset(routinen, handle)
130
131 nspins = SIZE(evects, 1)
132 nvects = SIZE(evects, 2)
133 IF (do_admm) THEN
134 cpassert(do_hfx)
135 cpassert(ASSOCIATED(sub_env%admm_A))
136 END IF
137 CALL get_qs_env(qs_env, dft_control=dft_control)
138
139 gapw = dft_control%qs_control%gapw
140 gapw_xc = dft_control%qs_control%gapw_xc
141
142 CALL cp_fm_get_info(evects(1, 1), nrow_global=nao)
143 DO ispin = 1, nspins
144 CALL cp_fm_get_info(evects(ispin, 1), ncol_global=nactive(ispin))
145 END DO
146
147 CALL qs_rho_get(work_matrices%rho_orb_struct_sub, rho_ao=rho_ia_ao, &
148 rho_g=rho_ia_g, rho_r=rho_ia_r)
149 IF (do_hfx .AND. do_admm) THEN
150 CALL get_qs_env(qs_env, admm_env=admm_env)
151 CALL qs_rho_get(work_matrices%rho_aux_fit_struct_sub, &
152 rho_ao=rho_ia_ao_aux_fit, rho_g=rho_ia_g_aux_fit, &
153 rho_r=rho_ia_r_aux_fit)
154 END IF
155
156 DO ivect = 1, nvects
157 IF (ALLOCATED(work_matrices%evects_sub)) THEN
158 IF (ASSOCIATED(work_matrices%evects_sub(1, ivect)%matrix_struct)) THEN
159 DO ispin = 1, nspins
160 CALL dbcsr_set(rho_ia_ao(ispin)%matrix, 0.0_dp)
161 CALL cp_dbcsr_plus_fm_fm_t(rho_ia_ao(ispin)%matrix, &
162 matrix_v=sub_env%mos_occ(ispin), &
163 matrix_g=work_matrices%evects_sub(ispin, ivect), &
164 ncol=nactive(ispin), symmetry_mode=1)
165 END DO
166 ELSE
167 ! skip trial vectors which are assigned to different parallel groups
168 cycle
169 END IF
170 ELSE
171 DO ispin = 1, nspins
172 CALL dbcsr_set(rho_ia_ao(ispin)%matrix, 0.0_dp)
173 CALL cp_dbcsr_plus_fm_fm_t(rho_ia_ao(ispin)%matrix, &
174 matrix_v=sub_env%mos_occ(ispin), &
175 matrix_g=evects(ispin, ivect), &
176 ncol=nactive(ispin), symmetry_mode=1)
177 END DO
178 END IF
179
180 IF (do_lrigpw) THEN
181 CALL qs_rho_update_tddfpt(work_matrices%rho_orb_struct_sub, qs_env, &
182 pw_env_external=sub_env%pw_env, &
183 task_list_external=sub_env%task_list_orb, &
184 para_env_external=sub_env%para_env, &
185 tddfpt_lri_env=kernel_env%lri_env, &
186 tddfpt_lri_density=kernel_env%lri_density)
187 ELSEIF (dft_control%qs_control%lrigpw .OR. &
188 dft_control%qs_control%rigpw) THEN
189 CALL qs_rho_update_tddfpt(work_matrices%rho_orb_struct_sub, qs_env, &
190 pw_env_external=sub_env%pw_env, &
191 task_list_external=sub_env%task_list_orb, &
192 para_env_external=sub_env%para_env)
193 ELSE
194 IF (gapw) THEN
195 CALL qs_rho_update_rho(work_matrices%rho_orb_struct_sub, qs_env, &
196 local_rho_set=work_matrices%local_rho_set, &
197 pw_env_external=sub_env%pw_env, &
198 task_list_external=sub_env%task_list_orb_soft, &
199 para_env_external=sub_env%para_env)
200 CALL prepare_gapw_den(qs_env, work_matrices%local_rho_set, &
201 do_rho0=(.NOT. is_rks_triplets))
202 ELSEIF (gapw_xc) THEN
203 CALL qs_rho_update_rho(work_matrices%rho_orb_struct_sub, qs_env, &
204 rho_xc_external=work_matrices%rho_xc_struct_sub, &
205 local_rho_set=work_matrices%local_rho_set, &
206 pw_env_external=sub_env%pw_env, &
207 task_list_external=sub_env%task_list_orb, &
208 task_list_external_soft=sub_env%task_list_orb_soft, &
209 para_env_external=sub_env%para_env)
210 CALL prepare_gapw_den(qs_env, work_matrices%local_rho_set, do_rho0=.false.)
211 ELSE
212 CALL qs_rho_update_rho(work_matrices%rho_orb_struct_sub, qs_env, &
213 pw_env_external=sub_env%pw_env, &
214 task_list_external=sub_env%task_list_orb, &
215 para_env_external=sub_env%para_env)
216 END IF
217 END IF
218
219 DO ispin = 1, nspins
220 CALL dbcsr_set(work_matrices%A_ia_munu_sub(ispin)%matrix, 0.0_dp)
221 END DO
222
223 ! electron-hole exchange-correlation interaction
224 DO ispin = 1, nspins
225 CALL pw_zero(work_matrices%A_ia_rspace_sub(ispin))
226 END DO
227
228 ! C_x d^{2}E_{x}^{DFT}[\rho] / d\rho^2
229 ! + C_{HF} d^{2}E_{x, ADMM}^{DFT}[\rho] / d\rho^2 in case of ADMM calculation
230 IF (gapw_xc) THEN
231 IF (kernel_env%do_exck) THEN
232 cpabort("NYA")
233 ELSE
234 CALL tddfpt_apply_xc(a_ia_rspace=work_matrices%A_ia_rspace_sub, kernel_env=kernel_env, &
235 rho_ia_struct=work_matrices%rho_xc_struct_sub, &
236 is_rks_triplets=is_rks_triplets, pw_env=sub_env%pw_env, &
237 work_v_xc=work_matrices%wpw_rspace_sub, &
238 work_v_xc_tau=work_matrices%wpw_tau_rspace_sub)
239 END IF
240 DO ispin = 1, nspins
241 CALL pw_scale(work_matrices%A_ia_rspace_sub(ispin), &
242 work_matrices%A_ia_rspace_sub(ispin)%pw_grid%dvol)
243 CALL integrate_v_rspace(v_rspace=work_matrices%A_ia_rspace_sub(ispin), &
244 hmat=work_matrices%A_ia_munu_sub(ispin), &
245 qs_env=qs_env, calculate_forces=.false., gapw=gapw_xc, &
246 pw_env_external=sub_env%pw_env, &
247 task_list_external=sub_env%task_list_orb_soft)
248 CALL pw_zero(work_matrices%A_ia_rspace_sub(ispin))
249 END DO
250 ELSE
251 IF (kernel_env%do_exck) THEN
252 CALL tddfpt_apply_xc_potential(work_matrices%A_ia_rspace_sub, work_matrices%fxc_rspace_sub, &
253 work_matrices%rho_orb_struct_sub, is_rks_triplets)
254 ELSE
255 CALL tddfpt_apply_xc(a_ia_rspace=work_matrices%A_ia_rspace_sub, kernel_env=kernel_env, &
256 rho_ia_struct=work_matrices%rho_orb_struct_sub, &
257 is_rks_triplets=is_rks_triplets, pw_env=sub_env%pw_env, &
258 work_v_xc=work_matrices%wpw_rspace_sub, &
259 work_v_xc_tau=work_matrices%wpw_tau_rspace_sub)
260 END IF
261 END IF
262 IF (gapw .OR. gapw_xc) THEN
263 rho_atom_set => sub_env%local_rho_set%rho_atom_set
264 rho1_atom_set => work_matrices%local_rho_set%rho_atom_set
265 CALL calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, kernel_env%xc_section, &
266 sub_env%para_env, do_tddfpt2=.true., do_triplet=is_rks_triplets)
267 END IF
268
269 ! ADMM correction
270 IF (do_admm .AND. admm_xc_correction) THEN
271 IF (dft_control%admm_control%aux_exch_func /= do_admm_aux_exch_func_none) THEN
272 CALL tddfpt_construct_aux_fit_density(rho_orb_struct=work_matrices%rho_orb_struct_sub, &
273 rho_aux_fit_struct=work_matrices%rho_aux_fit_struct_sub, &
274 local_rho_set=work_matrices%local_rho_set_admm, &
275 qs_env=qs_env, sub_env=sub_env, &
276 wfm_rho_orb=work_matrices%rho_ao_orb_fm_sub, &
277 wfm_rho_aux_fit=work_matrices%rho_ao_aux_fit_fm_sub, &
278 wfm_aux_orb=work_matrices%wfm_aux_orb_sub)
279 ! - C_{HF} d^{2}E_{x, ADMM}^{DFT}[\hat{\rho}] / d\hat{\rho}^2
280 IF (admm_symm) THEN
281 CALL dbcsr_get_info(rho_ia_ao_aux_fit(1)%matrix, row_blk_size=blk_sizes)
282 ALLOCATE (a_xc_munu_sub(nspins))
283 DO ispin = 1, nspins
284 ALLOCATE (a_xc_munu_sub(ispin)%matrix)
285 CALL dbcsr_create(matrix=a_xc_munu_sub(ispin)%matrix, name="ADMM_XC", &
286 dist=sub_env%dbcsr_dist, matrix_type=dbcsr_type_symmetric, &
287 row_blk_size=blk_sizes, col_blk_size=blk_sizes, nze=0)
288 CALL cp_dbcsr_alloc_block_from_nbl(a_xc_munu_sub(ispin)%matrix, sub_env%sab_aux_fit)
289 CALL dbcsr_set(a_xc_munu_sub(ispin)%matrix, 0.0_dp)
290 END DO
291
292 CALL pw_env_get(sub_env%pw_env, auxbas_pw_pool=auxbas_pw_pool)
293 ALLOCATE (v_rspace_sub(nspins))
294 DO ispin = 1, nspins
295 CALL auxbas_pw_pool%create_pw(v_rspace_sub(ispin))
296 CALL pw_zero(v_rspace_sub(ispin))
297 END DO
298
299 IF (admm_env%do_gapw) THEN
300 basis_type = "AUX_FIT_SOFT"
301 task_list => sub_env%task_list_aux_fit_soft
302 ELSE
303 basis_type = "AUX_FIT"
304 task_list => sub_env%task_list_aux_fit
305 END IF
306
307 CALL tddfpt_apply_xc(a_ia_rspace=v_rspace_sub, &
308 kernel_env=kernel_env_admm_aux, &
309 rho_ia_struct=work_matrices%rho_aux_fit_struct_sub, &
310 is_rks_triplets=is_rks_triplets, pw_env=sub_env%pw_env, &
311 work_v_xc=work_matrices%wpw_rspace_sub, &
312 work_v_xc_tau=work_matrices%wpw_tau_rspace_sub)
313 DO ispin = 1, nspins
314 CALL pw_scale(v_rspace_sub(ispin), v_rspace_sub(ispin)%pw_grid%dvol)
315 CALL integrate_v_rspace(v_rspace=v_rspace_sub(ispin), &
316 hmat=a_xc_munu_sub(ispin), &
317 qs_env=qs_env, calculate_forces=.false., &
318 pw_env_external=sub_env%pw_env, &
319 basis_type=basis_type, &
320 task_list_external=task_list)
321 END DO
322 IF (admm_env%do_gapw) THEN
323 rho_atom_set => sub_env%local_rho_set_admm%rho_atom_set
324 rho1_atom_set => work_matrices%local_rho_set_admm%rho_atom_set
325 CALL calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, &
326 kernel_env_admm_aux%xc_section, &
327 sub_env%para_env, do_tddfpt2=.true., &
328 do_triplet=is_rks_triplets, &
329 kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
330 CALL update_ks_atom(qs_env, a_xc_munu_sub, rho_ia_ao_aux_fit, forces=.false., tddft=.true., &
331 rho_atom_external=rho1_atom_set, &
332 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
333 oce_external=admm_env%admm_gapw_env%oce, &
334 sab_external=sub_env%sab_aux_fit)
335 END IF
336 ALLOCATE (dbwork)
337 CALL dbcsr_create(dbwork, template=work_matrices%A_ia_munu_sub(1)%matrix)
338 CALL cp_fm_create(work_aux_orb, &
339 matrix_struct=work_matrices%wfm_aux_orb_sub%matrix_struct)
340 CALL cp_fm_create(work_orb_orb, &
341 matrix_struct=work_matrices%rho_ao_orb_fm_sub%matrix_struct)
342 CALL cp_fm_get_info(work_aux_orb, nrow_global=nao_aux, ncol_global=nao)
343 DO ispin = 1, nspins
344 CALL cp_dbcsr_sm_fm_multiply(a_xc_munu_sub(ispin)%matrix, sub_env%admm_A, &
345 work_aux_orb, nao)
346 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, sub_env%admm_A, &
347 work_aux_orb, 0.0_dp, work_orb_orb)
348 CALL dbcsr_copy(dbwork, work_matrices%A_ia_munu_sub(1)%matrix)
349 CALL dbcsr_set(dbwork, 0.0_dp)
350 CALL copy_fm_to_dbcsr(work_orb_orb, dbwork, keep_sparsity=.true.)
351 CALL dbcsr_add(work_matrices%A_ia_munu_sub(ispin)%matrix, dbwork, 1.0_dp, 1.0_dp)
352 END DO
353 CALL dbcsr_release(dbwork)
354 DEALLOCATE (dbwork)
355 DO ispin = 1, nspins
356 CALL auxbas_pw_pool%give_back_pw(v_rspace_sub(ispin))
357 END DO
358 DEALLOCATE (v_rspace_sub)
359 CALL cp_fm_release(work_aux_orb)
360 CALL cp_fm_release(work_orb_orb)
361 DO ispin = 1, nspins
362 CALL dbcsr_deallocate_matrix(a_xc_munu_sub(ispin)%matrix)
363 END DO
364 DEALLOCATE (a_xc_munu_sub)
365 ELSE
366 CALL tddfpt_apply_xc(a_ia_rspace=work_matrices%A_ia_rspace_sub, &
367 kernel_env=kernel_env_admm_aux, &
368 rho_ia_struct=work_matrices%rho_aux_fit_struct_sub, &
369 is_rks_triplets=is_rks_triplets, pw_env=sub_env%pw_env, &
370 work_v_xc=work_matrices%wpw_rspace_sub, &
371 work_v_xc_tau=work_matrices%wpw_tau_rspace_sub)
372 IF (admm_env%do_gapw) THEN
373 cpwarn("GAPW/ADMM needs symmetric ADMM kernel")
374 cpabort("GAPW/ADMM@TDDFT")
375 END IF
376 END IF
377 END IF
378 END IF
379
380 ! electron-hole Coulomb interaction
381 IF (.NOT. is_rks_triplets) THEN
382 ! a sum J_i{alpha}a{alpha}_munu + J_i{beta}a{beta}_munu can be computed by solving
383 ! the Poisson equation for combined density (rho_{ia,alpha} + rho_{ia,beta}) .
384 ! The following action will destroy reciprocal-space grid in spin-unrestricted case.
385 DO ispin = 2, nspins
386 CALL pw_axpy(rho_ia_g(ispin), rho_ia_g(1))
387 END DO
388 CALL tddfpt_apply_coulomb(a_ia_rspace=work_matrices%A_ia_rspace_sub, &
389 rho_ia_g=rho_ia_g(1), &
390 local_rho_set=work_matrices%local_rho_set, &
391 hartree_local=work_matrices%hartree_local, &
392 qs_env=qs_env, sub_env=sub_env, gapw=gapw, &
393 work_v_gspace=work_matrices%wpw_gspace_sub(1), &
394 work_v_rspace=work_matrices%wpw_rspace_sub(1))
395 END IF
396
397 ! convert from the plane-wave representation into the Gaussian basis set representation
398 DO ispin = 1, nspins
399 IF (.NOT. do_lrigpw) THEN
400 CALL pw_scale(work_matrices%A_ia_rspace_sub(ispin), &
401 work_matrices%A_ia_rspace_sub(ispin)%pw_grid%dvol)
402
403 IF (gapw) THEN
404 CALL integrate_v_rspace(v_rspace=work_matrices%A_ia_rspace_sub(ispin), &
405 hmat=work_matrices%A_ia_munu_sub(ispin), &
406 qs_env=qs_env, calculate_forces=.false., gapw=gapw, &
407 pw_env_external=sub_env%pw_env, &
408 task_list_external=sub_env%task_list_orb_soft)
409 ELSEIF (gapw_xc) THEN
410 IF (.NOT. is_rks_triplets) THEN
411 CALL integrate_v_rspace(v_rspace=work_matrices%A_ia_rspace_sub(ispin), &
412 hmat=work_matrices%A_ia_munu_sub(ispin), &
413 qs_env=qs_env, calculate_forces=.false., gapw=.false., &
414 pw_env_external=sub_env%pw_env, task_list_external=sub_env%task_list_orb)
415 END IF
416 ELSE
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 ! for full kernel using lri
423 CALL pw_scale(work_matrices%A_ia_rspace_sub(ispin), &
424 work_matrices%A_ia_rspace_sub(ispin)%pw_grid%dvol)
425 lri_v_int => kernel_env%lri_density%lri_coefs(ispin)%lri_kinds
426 CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
427 DO ikind = 1, nkind
428 lri_v_int(ikind)%v_int = 0.0_dp
429 END DO
430 CALL integrate_v_rspace_one_center(work_matrices%A_ia_rspace_sub(ispin), &
431 qs_env, lri_v_int, .false., "P_LRI_AUX")
432 DO ikind = 1, nkind
433 CALL para_env%sum(lri_v_int(ikind)%v_int)
434 END DO
435 END IF ! for full kernel using lri
436 END DO
437
438 ! local atom contributions
439 IF (.NOT. do_lrigpw) THEN
440 IF (gapw .OR. gapw_xc) THEN
441 ! rho_ia_ao will not be touched
442 CALL update_ks_atom(qs_env, work_matrices%A_ia_munu_sub, rho_ia_ao, forces=.false., &
443 rho_atom_external=work_matrices%local_rho_set%rho_atom_set, &
444 tddft=.true.)
445 END IF
446 END IF
447
448 ! calculate Coulomb contribution to response vector for lrigpw !
449 ! this is restricting lri to Coulomb only at the moment !
450 IF (do_lrigpw .AND. (.NOT. is_rks_triplets)) THEN !
451 CALL tddfpt2_lri_amat(qs_env, sub_env, kernel_env%lri_env, lri_v_int, work_matrices%A_ia_munu_sub)
452 END IF
453
454 IF (ALLOCATED(work_matrices%evects_sub)) THEN
455 DO ispin = 1, nspins
456 CALL cp_dbcsr_sm_fm_multiply(work_matrices%A_ia_munu_sub(ispin)%matrix, &
457 sub_env%mos_occ(ispin), &
458 work_matrices%Aop_evects_sub(ispin, ivect), &
459 ncol=nactive(ispin), alpha=1.0_dp, beta=0.0_dp)
460 END DO
461 ELSE
462 DO ispin = 1, nspins
463 CALL cp_dbcsr_sm_fm_multiply(work_matrices%A_ia_munu_sub(ispin)%matrix, &
464 sub_env%mos_occ(ispin), &
465 aop_evects(ispin, ivect), &
466 ncol=nactive(ispin), alpha=1.0_dp, beta=0.0_dp)
467 END DO
468 END IF
469 END DO
470
471 CALL timestop(handle)
472
473 END SUBROUTINE fhxc_kernel
474
475! **************************************************************************************************
476!> \brief Compute action matrix-vector products with the sTDA Kernel
477!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
478!> \param evects TDDFPT trial vectors
479!> \param is_rks_triplets indicates that a triplet excited states calculation using
480!> spin-unpolarised molecular orbitals has been requested
481!> \param qs_env Quickstep environment
482!> \param stda_control control parameters for sTDA kernel
483!> \param stda_env ...
484!> \param sub_env parallel (sub)group environment
485!> \param work_matrices collection of work matrices (modified on exit)
486!> \par History
487!> * 04.2019 initial version [JHU]
488! **************************************************************************************************
489 SUBROUTINE stda_kernel(Aop_evects, evects, is_rks_triplets, &
490 qs_env, stda_control, stda_env, &
491 sub_env, work_matrices)
492
493 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: aop_evects, evects
494 LOGICAL, INTENT(in) :: is_rks_triplets
495 TYPE(qs_environment_type), POINTER :: qs_env
496 TYPE(stda_control_type) :: stda_control
497 TYPE(stda_env_type) :: stda_env
498 TYPE(tddfpt_subgroup_env_type) :: sub_env
499 TYPE(tddfpt_work_matrices), INTENT(inout) :: work_matrices
500
501 CHARACTER(LEN=*), PARAMETER :: routinen = 'stda_kernel'
502
503 INTEGER :: handle, ivect, nvects
504
505 CALL timeset(routinen, handle)
506
507 nvects = SIZE(evects, 2)
508
509 DO ivect = 1, nvects
510 IF (ALLOCATED(work_matrices%evects_sub)) THEN
511 IF (ASSOCIATED(work_matrices%evects_sub(1, ivect)%matrix_struct)) THEN
512 CALL stda_calculate_kernel(qs_env, stda_control, stda_env, sub_env, work_matrices, &
513 is_rks_triplets, work_matrices%evects_sub(:, ivect), &
514 work_matrices%Aop_evects_sub(:, ivect))
515 ELSE
516 ! skip trial vectors which are assigned to different parallel groups
517 cycle
518 END IF
519 ELSE
520 CALL stda_calculate_kernel(qs_env, stda_control, stda_env, sub_env, work_matrices, &
521 is_rks_triplets, evects(:, ivect), aop_evects(:, ivect))
522 END IF
523 END DO
524
525 CALL timestop(handle)
526
527 END SUBROUTINE stda_kernel
528
529! **************************************************************************************************
530
531END MODULE qs_tddfpt2_fhxc
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
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_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:744
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:887
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:118
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:1016
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:167
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:863
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_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, 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, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
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)
...
Definition qs_gapw_densities.F:49
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:670
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:375
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:160
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)
Compute action matrix-vector products with the FHxc Kernel.
Definition qs_tddfpt2_fhxc.F:98
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:492
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)
Driver routine for applying fxc (analyic vs. finite difference for testing.
Definition qs_tddfpt2_operators.F:248
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:284
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)
Update v_rspace by adding coulomb term.
Definition qs_tddfpt2_operators.F:172
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:508
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_tddft, do_tddfpt2, do_triplet, kind_set_external)
...
Definition qs_vxc_atom.F:446
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:559
cp_control_types::stda_control_type
Definition cp_control_types.F:451
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
lri_environment_types::lri_kind_type
Definition lri_environment_types.F:330
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:215
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