Line data Source code
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 :
8 : MODULE 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 :
75 : CONTAINS
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 3074 : 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 3074 : 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 3074 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: A_xc_munu_sub, rho_ia_ao, &
125 3074 : rho_ia_ao_aux_fit
126 : TYPE(dbcsr_type), POINTER :: dbwork
127 : TYPE(dft_control_type), POINTER :: dft_control
128 3074 : TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
129 : TYPE(mp_para_env_type), POINTER :: para_env
130 3074 : 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 3074 : TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: V_rspace_sub
133 3074 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_ia_r, rho_ia_r_aux_fit
134 3074 : TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho1_atom_set, rho_atom_set
135 : TYPE(task_list_type), POINTER :: task_list
136 :
137 3074 : CALL timeset(routineN, handle)
138 :
139 3074 : nspins = SIZE(evects, 1)
140 3074 : nvects = SIZE(evects, 2)
141 3074 : IF (do_admm) THEN
142 642 : CPASSERT(do_hfx)
143 642 : CPASSERT(ASSOCIATED(sub_env%admm_A))
144 : END IF
145 3074 : CALL get_qs_env(qs_env, dft_control=dft_control)
146 :
147 3074 : gapw = dft_control%qs_control%gapw
148 3074 : gapw_xc = dft_control%qs_control%gapw_xc
149 3074 : spinflip = dft_control%tddfpt2_control%spinflip
150 :
151 3074 : do_noncol = spinflip == tddfpt_sf_noncol
152 :
153 3074 : CALL cp_fm_get_info(evects(1, 1), nrow_global=nao)
154 6702 : DO ispin = 1, nspins
155 6702 : 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 3074 : rho_g=rho_ia_g, rho_r=rho_ia_r)
160 3074 : IF (do_hfx .AND. do_admm) THEN
161 642 : 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, &
164 642 : rho_r=rho_ia_r_aux_fit)
165 : END IF
166 :
167 10460 : DO ivect = 1, nvects
168 :
169 : ! Transform TDDFT vectors to AO space and store them into rho_ia_ao
170 7386 : IF (ALLOCATED(work_matrices%evects_sub)) THEN
171 16 : IF (ASSOCIATED(work_matrices%evects_sub(1, ivect)%matrix_struct)) THEN
172 16 : DO ispin = 1, nspins
173 8 : 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_active(ispin), &
176 : matrix_g=work_matrices%evects_sub(ispin, ivect), &
177 16 : 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 16242 : DO ispin = 1, nspins
185 8872 : 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_active(ispin), &
188 : matrix_g=evects(ispin, ivect), &
189 16242 : ncol=nactive(ispin), symmetry_mode=1)
190 : END DO
191 : END IF
192 :
193 7378 : 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, &
199 172 : tddfpt_lri_density=kernel_env%lri_density)
200 7206 : 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 0 : para_env_external=sub_env%para_env)
206 : ELSE
207 7206 : 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 1298 : para_env_external=sub_env%para_env)
213 : CALL prepare_gapw_den(qs_env, work_matrices%local_rho_set, &
214 1298 : do_rho0=(.NOT. is_rks_triplets), pw_env_sub=sub_env%pw_env)
215 5908 : 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, &
222 218 : para_env_external=sub_env%para_env)
223 : CALL prepare_gapw_den(qs_env, work_matrices%local_rho_set, do_rho0=.FALSE., &
224 218 : 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 5690 : para_env_external=sub_env%para_env)
230 : END IF
231 : END IF
232 :
233 16258 : DO ispin = 1, nspins
234 16258 : 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 16258 : DO ispin = 1, nspins
239 16258 : 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 7378 : IF (spinflip /= tddfpt_sf_col) THEN
244 :
245 7260 : 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 7260 : IF (gapw_xc) THEN
249 218 : IF (kernel_env%do_exck) THEN
250 0 : 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, &
257 218 : spinflip=spinflip)
258 : END IF
259 436 : DO ispin = 1, nspins
260 : CALL pw_scale(work_matrices%A_ia_rspace_sub(ispin), &
261 218 : 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, &
266 218 : task_list_external=sub_env%task_list_orb_soft)
267 436 : CALL pw_zero(work_matrices%A_ia_rspace_sub(ispin))
268 : END DO
269 : ELSE
270 7042 : IF (kernel_env%do_exck) THEN
271 : CALL tddfpt_apply_xc_potential(work_matrices%A_ia_rspace_sub, work_matrices%fxc_rspace_sub, &
272 156 : 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 6886 : spinflip=spinflip)
280 : END IF
281 : END IF
282 7260 : IF (gapw .OR. gapw_xc) THEN
283 1516 : rho_atom_set => sub_env%local_rho_set%rho_atom_set
284 1516 : 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 1516 : do_sf=do_noncol)
288 : END IF
289 :
290 : END IF ! do_bse
291 : END IF ! spin-flip
292 :
293 : ! ADMM correction
294 7378 : IF (do_admm .AND. admm_xc_correction) THEN
295 1174 : 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, &
302 846 : wfm_aux_orb=work_matrices%wfm_aux_orb_sub)
303 : ! - C_{HF} d^{2}E_{x, ADMM}^{DFT}[\hat{\rho}] / d\hat{\rho}^2
304 846 : IF (admm_symm) THEN
305 846 : CALL dbcsr_get_info(rho_ia_ao_aux_fit(1)%matrix, row_blk_size=blk_sizes)
306 3384 : ALLOCATE (A_xc_munu_sub(nspins))
307 1692 : DO ispin = 1, nspins
308 846 : 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, &
311 846 : row_blk_size=blk_sizes, col_blk_size=blk_sizes)
312 846 : CALL cp_dbcsr_alloc_block_from_nbl(A_xc_munu_sub(ispin)%matrix, sub_env%sab_aux_fit)
313 1692 : CALL dbcsr_set(A_xc_munu_sub(ispin)%matrix, 0.0_dp)
314 : END DO
315 :
316 846 : CALL pw_env_get(sub_env%pw_env, auxbas_pw_pool=auxbas_pw_pool)
317 3384 : ALLOCATE (V_rspace_sub(nspins))
318 1692 : DO ispin = 1, nspins
319 846 : CALL auxbas_pw_pool%create_pw(V_rspace_sub(ispin))
320 1692 : CALL pw_zero(V_rspace_sub(ispin))
321 : END DO
322 :
323 846 : IF (admm_env%do_gapw) THEN
324 136 : basis_type = "AUX_FIT_SOFT"
325 136 : task_list => sub_env%task_list_aux_fit_soft
326 : ELSE
327 710 : basis_type = "AUX_FIT"
328 710 : 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, &
337 846 : spinflip=spinflip)
338 1692 : DO ispin = 1, nspins
339 846 : 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 1692 : task_list_external=task_list)
346 : END DO
347 846 : IF (admm_env%do_gapw) THEN
348 136 : rho_atom_set => sub_env%local_rho_set_admm%rho_atom_set
349 136 : 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, &
354 136 : 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, &
359 136 : sab_external=sub_env%sab_aux_fit)
360 : END IF
361 846 : ALLOCATE (dbwork)
362 846 : CALL dbcsr_create(dbwork, template=work_matrices%A_ia_munu_sub(1)%matrix)
363 : CALL cp_fm_create(work_aux_orb, &
364 846 : matrix_struct=work_matrices%wfm_aux_orb_sub%matrix_struct)
365 : CALL cp_fm_create(work_orb_orb, &
366 846 : matrix_struct=work_matrices%rho_ao_orb_fm_sub%matrix_struct)
367 846 : CALL cp_fm_get_info(work_aux_orb, nrow_global=nao_aux, ncol_global=nao)
368 1692 : DO ispin = 1, nspins
369 : CALL cp_dbcsr_sm_fm_multiply(A_xc_munu_sub(ispin)%matrix, sub_env%admm_A, &
370 846 : work_aux_orb, nao)
371 : CALL parallel_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, sub_env%admm_A, &
372 846 : work_aux_orb, 0.0_dp, work_orb_orb)
373 846 : CALL dbcsr_copy(dbwork, work_matrices%A_ia_munu_sub(1)%matrix)
374 846 : CALL dbcsr_set(dbwork, 0.0_dp)
375 846 : CALL copy_fm_to_dbcsr(work_orb_orb, dbwork, keep_sparsity=.TRUE.)
376 1692 : CALL dbcsr_add(work_matrices%A_ia_munu_sub(ispin)%matrix, dbwork, 1.0_dp, 1.0_dp)
377 : END DO
378 846 : CALL dbcsr_release(dbwork)
379 846 : DEALLOCATE (dbwork)
380 1692 : DO ispin = 1, nspins
381 1692 : CALL auxbas_pw_pool%give_back_pw(V_rspace_sub(ispin))
382 : END DO
383 846 : DEALLOCATE (V_rspace_sub)
384 846 : CALL cp_fm_release(work_aux_orb)
385 846 : CALL cp_fm_release(work_orb_orb)
386 1692 : DO ispin = 1, nspins
387 1692 : CALL dbcsr_deallocate_matrix(A_xc_munu_sub(ispin)%matrix)
388 : END DO
389 1692 : 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 0 : spinflip=spinflip)
398 0 : IF (admm_env%do_gapw) THEN
399 0 : CPWARN("GAPW/ADMM needs symmetric ADMM kernel")
400 0 : CPABORT("GAPW/ADMM@TDDFT")
401 : END IF
402 : END IF
403 : END IF
404 : END IF
405 :
406 : ! electron-hole Coulomb interaction
407 7378 : 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 7928 : DO ispin = 2, nspins
412 7928 : 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 6426 : tddfpt_mgrid=tddfpt_mgrid)
422 : END IF
423 :
424 : ! convert from the plane-wave representation into the Gaussian basis set representation
425 16258 : DO ispin = 1, nspins
426 16258 : IF (.NOT. do_lrigpw) THEN
427 : CALL pw_scale(work_matrices%A_ia_rspace_sub(ispin), &
428 8708 : work_matrices%A_ia_rspace_sub(ispin)%pw_grid%dvol)
429 :
430 8708 : 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 1418 : task_list_external=sub_env%task_list_orb_soft)
436 7290 : ELSEIF (gapw_xc) THEN
437 218 : 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., &
441 218 : 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 7072 : 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), &
451 172 : work_matrices%A_ia_rspace_sub(ispin)%pw_grid%dvol)
452 172 : lri_v_int => kernel_env%lri_density%lri_coefs(ispin)%lri_kinds
453 172 : CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
454 516 : DO ikind = 1, nkind
455 102304 : 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), &
458 172 : qs_env, lri_v_int, .FALSE., "P_LRI_AUX")
459 516 : DO ikind = 1, nkind
460 204092 : 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 7378 : IF (.NOT. do_lrigpw) THEN
467 7206 : 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 1516 : 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 7378 : IF (do_lrigpw .AND. (.NOT. is_rks_triplets)) THEN !
478 172 : 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 19332 : DO ispin = 1, nspins
482 16266 : IF (ALLOCATED(work_matrices%evects_sub)) THEN
483 : CALL cp_dbcsr_sm_fm_multiply(work_matrices%A_ia_munu_sub(ispin)%matrix, &
484 : sub_env%mos_active(ispin), &
485 : work_matrices%Aop_evects_sub(ispin, ivect), &
486 8 : ncol=nactive(ispin), alpha=1.0_dp, beta=0.0_dp)
487 : ELSE
488 : CALL cp_dbcsr_sm_fm_multiply(work_matrices%A_ia_munu_sub(ispin)%matrix, &
489 : sub_env%mos_active(ispin), &
490 : Aop_evects(ispin, ivect), &
491 8872 : ncol=nactive(ispin), alpha=1.0_dp, beta=0.0_dp)
492 : END IF
493 : END DO
494 : END DO
495 :
496 3074 : CALL timestop(handle)
497 :
498 6148 : END SUBROUTINE fhxc_kernel
499 :
500 : ! **************************************************************************************************
501 : !> \brief Compute action matrix-vector products with the sTDA Kernel
502 : !> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
503 : !> \param evects TDDFPT trial vectors
504 : !> \param is_rks_triplets indicates that a triplet excited states calculation using
505 : !> spin-unpolarised molecular orbitals has been requested
506 : !> \param qs_env Quickstep environment
507 : !> \param stda_control control parameters for sTDA kernel
508 : !> \param stda_env ...
509 : !> \param sub_env parallel (sub)group environment
510 : !> \param work_matrices collection of work matrices (modified on exit)
511 : !> \par History
512 : !> * 04.2019 initial version [JHU]
513 : ! **************************************************************************************************
514 2264 : SUBROUTINE stda_kernel(Aop_evects, evects, is_rks_triplets, &
515 : qs_env, stda_control, stda_env, &
516 : sub_env, work_matrices)
517 :
518 : TYPE(cp_fm_type), DIMENSION(:, :), INTENT(INOUT) :: Aop_evects
519 : TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: evects
520 : LOGICAL, INTENT(in) :: is_rks_triplets
521 : TYPE(qs_environment_type), POINTER :: qs_env
522 : TYPE(stda_control_type) :: stda_control
523 : TYPE(stda_env_type) :: stda_env
524 : TYPE(tddfpt_subgroup_env_type) :: sub_env
525 : TYPE(tddfpt_work_matrices), INTENT(inout) :: work_matrices
526 :
527 : CHARACTER(LEN=*), PARAMETER :: routineN = 'stda_kernel'
528 :
529 : INTEGER :: handle, ivect, nvects
530 :
531 2264 : CALL timeset(routineN, handle)
532 :
533 2264 : nvects = SIZE(evects, 2)
534 :
535 8726 : DO ivect = 1, nvects
536 8726 : IF (ALLOCATED(work_matrices%evects_sub)) THEN
537 0 : IF (ASSOCIATED(work_matrices%evects_sub(1, ivect)%matrix_struct)) THEN
538 : CALL stda_calculate_kernel(qs_env, stda_control, stda_env, sub_env, work_matrices, &
539 : is_rks_triplets, work_matrices%evects_sub(:, ivect), &
540 0 : work_matrices%Aop_evects_sub(:, ivect))
541 : ELSE
542 : ! skip trial vectors which are assigned to different parallel groups
543 : CYCLE
544 : END IF
545 : ELSE
546 : CALL stda_calculate_kernel(qs_env, stda_control, stda_env, sub_env, work_matrices, &
547 6462 : is_rks_triplets, evects(:, ivect), Aop_evects(:, ivect))
548 : END IF
549 : END DO
550 :
551 2264 : CALL timestop(handle)
552 :
553 2264 : END SUBROUTINE stda_kernel
554 :
555 : ! **************************************************************************************************
556 :
557 : END MODULE qs_tddfpt2_fhxc
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