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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 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8MODULE qs_tddfpt2_fhxc
9 USE admm_types, ONLY: admm_type
10 USE cp_control_types, ONLY: dft_control_type,&
11 stda_control_type
12 USE cp_dbcsr_api, ONLY: &
13 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_get_info, &
14 dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_symmetric
15 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
16 USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,&
17 cp_dbcsr_plus_fm_fm_t,&
18 cp_dbcsr_sm_fm_multiply
19 USE cp_fm_types, ONLY: cp_fm_create,&
20 cp_fm_get_info,&
21 cp_fm_release,&
22 cp_fm_type
23 USE input_constants, ONLY: do_admm_aux_exch_func_none,&
24 no_sf_tddfpt,&
25 tddfpt_sf_col,&
26 tddfpt_sf_noncol
27 USE kinds, ONLY: default_string_length,&
28 dp
29 USE lri_environment_types, ONLY: lri_kind_type
30 USE message_passing, ONLY: mp_para_env_type
31 USE parallel_gemm_api, ONLY: parallel_gemm
32 USE pw_env_types, ONLY: pw_env_get
33 USE pw_methods, ONLY: pw_axpy,&
34 pw_scale,&
35 pw_zero
36 USE pw_pool_types, ONLY: pw_pool_type
37 USE pw_types, ONLY: pw_c1d_gs_type,&
38 pw_r3d_rs_type
39 USE qs_environment_types, ONLY: get_qs_env,&
40 qs_environment_type
41 USE qs_fxc, ONLY: qs_fxc_apply
42 USE qs_gapw_densities, ONLY: prepare_gapw_den
43 USE qs_integrate_potential, ONLY: integrate_v_rspace,&
44 integrate_v_rspace_one_center
45 USE qs_kernel_types, ONLY: full_kernel_env_type
46 USE qs_ks_atom, ONLY: update_ks_atom
47 USE qs_rho_atom_types, ONLY: rho_atom_type
48 USE qs_rho_methods, ONLY: qs_rho_update_rho,&
49 qs_rho_update_tddfpt
50 USE qs_rho_types, ONLY: qs_rho_get
51 USE qs_tddfpt2_densities, ONLY: tddfpt_construct_aux_fit_density
52 USE qs_tddfpt2_lri_utils, ONLY: tddfpt2_lri_amat
53 USE qs_tddfpt2_operators, ONLY: tddfpt_apply_coulomb,&
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 task_list_types, ONLY: task_list_type
60#include "./base/base_uses.f90"
61
62 IMPLICIT NONE
63
64 PRIVATE
65
66 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_fhxc'
67
68 INTEGER, PARAMETER, PRIVATE :: maxspins = 2
69
70 PUBLIC :: fhxc_kernel, stda_kernel
71
72! **************************************************************************************************
73
74CONTAINS
75
76! **************************************************************************************************
77!> \brief Compute action matrix-vector products with the FHxc Kernel
78!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
79!> \param evects TDDFPT trial vectors
80!> \param is_rks_triplets indicates that a triplet excited states calculation using
81!> spin-unpolarised molecular orbitals has been requested
82!> \param do_hfx flag that activates computation of exact-exchange terms
83!> \param do_admm ...
84!> \param qs_env Quickstep environment
85!> \param kernel_env kernel environment
86!> \param kernel_env_admm_aux kernel environment for ADMM correction
87!> \param sub_env parallel (sub)group environment
88!> \param work_matrices collection of work matrices (modified on exit)
89!> \param admm_symm use symmetric definition of ADMM kernel correction
90!> \param admm_xc_correction use ADMM XC kernel correction
91!> \param do_lrigpw ...
92!> \param tddfpt_mgrid ...
93!> \par History
94!> * 06.2016 created [Sergey Chulkov]
95!> * 03.2017 refactored [Sergey Chulkov]
96!> * 04.2019 refactored [JHU]
97! **************************************************************************************************
98 SUBROUTINE fhxc_kernel(Aop_evects, evects, is_rks_triplets, &
99 do_hfx, do_admm, qs_env, kernel_env, kernel_env_admm_aux, &
100 sub_env, work_matrices, admm_symm, admm_xc_correction, do_lrigpw, &
101 tddfpt_mgrid)
102 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(INOUT) :: aop_evects
103 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: evects
104 LOGICAL, INTENT(in) :: is_rks_triplets, do_hfx, do_admm
105 TYPE(qs_environment_type), POINTER :: qs_env
106 TYPE(full_kernel_env_type), POINTER :: kernel_env, kernel_env_admm_aux
107 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
108 TYPE(tddfpt_work_matrices), INTENT(inout) :: work_matrices
109 LOGICAL, INTENT(in) :: admm_symm, admm_xc_correction, &
110 do_lrigpw, tddfpt_mgrid
111
112 CHARACTER(LEN=*), PARAMETER :: routinen = 'fhxc_kernel'
113
114 CHARACTER(LEN=default_string_length) :: basis_type
115 INTEGER :: handle, ikind, ispin, ivect, nao, &
116 nao_aux, nkind, nspins, nvects, &
117 spinflip
118 INTEGER, DIMENSION(:), POINTER :: blk_sizes
119 INTEGER, DIMENSION(maxspins) :: nactive
120 LOGICAL :: do_noncol, do_onecenter, do_scale, gapw, &
121 gapw_xc
122 TYPE(admm_type), POINTER :: admm_env
123 TYPE(cp_fm_type) :: work_aux_orb, work_orb_orb
124 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: a_xc_munu_sub, rho_ia_ao, &
125 rho_ia_ao_aux_fit
126 TYPE(dbcsr_type), POINTER :: dbwork
127 TYPE(dft_control_type), POINTER :: dft_control
128 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
129 TYPE(mp_para_env_type), POINTER :: para_env
130 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_ia_g, rho_ia_g_aux_fit
131 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
132 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_tau, rho_ia_r, rho_ia_r_aux_fit
133 TYPE(pw_r3d_rs_type), POINTER :: weights
134 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho1_atom_set, rho_atom_set
135 TYPE(task_list_type), POINTER :: task_list
136
137 CALL timeset(routinen, handle)
138
139 nspins = SIZE(evects, 1)
140 nvects = SIZE(evects, 2)
141 IF (do_admm) THEN
142 cpassert(do_hfx)
143 cpassert(ASSOCIATED(sub_env%admm_A))
144 END IF
145 CALL get_qs_env(qs_env, dft_control=dft_control)
146
147 gapw = dft_control%qs_control%gapw
148 gapw_xc = dft_control%qs_control%gapw_xc
149 spinflip = dft_control%tddfpt2_control%spinflip
150
151 do_noncol = spinflip == tddfpt_sf_noncol
152 do_scale = is_rks_triplets
153 do_onecenter = gapw .OR. gapw_xc
154
155 CALL cp_fm_get_info(evects(1, 1), nrow_global=nao)
156 DO ispin = 1, nspins
157 CALL cp_fm_get_info(evects(ispin, 1), ncol_global=nactive(ispin))
158 END DO
159
160 CALL qs_rho_get(work_matrices%rho_orb_struct_sub, rho_ao=rho_ia_ao, &
161 rho_g=rho_ia_g, rho_r=rho_ia_r)
162 IF (do_hfx .AND. do_admm) THEN
163 CALL get_qs_env(qs_env, admm_env=admm_env)
164 CALL qs_rho_get(work_matrices%rho_aux_fit_struct_sub, &
165 rho_ao=rho_ia_ao_aux_fit, rho_g=rho_ia_g_aux_fit, &
166 rho_r=rho_ia_r_aux_fit)
167 END IF
168
169 NULLIFY (weights)
170 CALL get_qs_env(qs_env, xcint_weights=weights)
171 CALL pw_env_get(sub_env%pw_env, auxbas_pw_pool=auxbas_pw_pool)
172 NULLIFY (fxc_tau)
173
174 DO ivect = 1, nvects
175
176 ! Transform TDDFT vectors to AO space and store them into rho_ia_ao
177 IF (ALLOCATED(work_matrices%evects_sub)) THEN
178 IF (ASSOCIATED(work_matrices%evects_sub(1, ivect)%matrix_struct)) THEN
179 DO ispin = 1, nspins
180 CALL dbcsr_set(rho_ia_ao(ispin)%matrix, 0.0_dp)
181 CALL cp_dbcsr_plus_fm_fm_t(rho_ia_ao(ispin)%matrix, &
182 matrix_v=sub_env%mos_active(ispin), &
183 matrix_g=work_matrices%evects_sub(ispin, ivect), &
184 ncol=nactive(ispin), symmetry_mode=1)
185 END DO
186 ELSE
187 ! skip trial vectors which are assigned to different parallel groups
188 cycle
189 END IF
190 ELSE
191 DO ispin = 1, nspins
192 CALL dbcsr_set(rho_ia_ao(ispin)%matrix, 0.0_dp)
193 CALL cp_dbcsr_plus_fm_fm_t(rho_ia_ao(ispin)%matrix, &
194 matrix_v=sub_env%mos_active(ispin), &
195 matrix_g=evects(ispin, ivect), &
196 ncol=nactive(ispin), symmetry_mode=1)
197 END DO
198 END IF
199
200 IF (do_lrigpw) THEN
201 CALL qs_rho_update_tddfpt(work_matrices%rho_orb_struct_sub, qs_env, &
202 pw_env_external=sub_env%pw_env, &
203 task_list_external=sub_env%task_list_orb, &
204 para_env_external=sub_env%para_env, &
205 tddfpt_lri_env=kernel_env%lri_env, &
206 tddfpt_lri_density=kernel_env%lri_density)
207 ELSE IF (dft_control%qs_control%lrigpw .OR. &
208 dft_control%qs_control%rigpw) THEN
209 CALL qs_rho_update_tddfpt(work_matrices%rho_orb_struct_sub, qs_env, &
210 pw_env_external=sub_env%pw_env, &
211 task_list_external=sub_env%task_list_orb, &
212 para_env_external=sub_env%para_env)
213 ELSE
214 IF (gapw) THEN
215 CALL qs_rho_update_rho(work_matrices%rho_orb_struct_sub, qs_env, &
216 local_rho_set=work_matrices%local_rho_set, &
217 pw_env_external=sub_env%pw_env, &
218 task_list_external=sub_env%task_list_orb_soft, &
219 para_env_external=sub_env%para_env)
220 CALL prepare_gapw_den(qs_env, work_matrices%local_rho_set, &
221 do_rho0=(.NOT. is_rks_triplets), pw_env_sub=sub_env%pw_env)
222 ELSE IF (gapw_xc) THEN
223 CALL qs_rho_update_rho(work_matrices%rho_orb_struct_sub, qs_env, &
224 rho_xc_external=work_matrices%rho_xc_struct_sub, &
225 local_rho_set=work_matrices%local_rho_set, &
226 pw_env_external=sub_env%pw_env, &
227 task_list_external=sub_env%task_list_orb, &
228 task_list_external_soft=sub_env%task_list_orb_soft, &
229 para_env_external=sub_env%para_env)
230 CALL prepare_gapw_den(qs_env, work_matrices%local_rho_set, do_rho0=.false., &
231 pw_env_sub=sub_env%pw_env)
232 ELSE
233 CALL qs_rho_update_rho(work_matrices%rho_orb_struct_sub, qs_env, &
234 pw_env_external=sub_env%pw_env, &
235 task_list_external=sub_env%task_list_orb, &
236 para_env_external=sub_env%para_env)
237 END IF
238 END IF
239
240 DO ispin = 1, nspins
241 CALL dbcsr_set(work_matrices%A_ia_munu_sub(ispin)%matrix, 0.0_dp)
242 END DO
243
244 ! electron-hole exchange-correlation interaction
245 DO ispin = 1, nspins
246 CALL pw_zero(work_matrices%A_ia_rspace_sub(ispin))
247 END DO
248
249 ! Skip kernel if collinear xc-kernel for spin-flip is requested
250 IF (spinflip /= tddfpt_sf_col) THEN
251 IF ((.NOT. dft_control%tddfpt2_control%do_bse) .AND. (.NOT. dft_control%tddfpt2_control%do_bse_w_only)) THEN
252 IF ((.NOT. dft_control%tddfpt2_control%do_bse_gw_only)) THEN
253 ! C_x d^{2}E_{x}^{DFT}[\rho] / d\rho^2
254 ! + C_{HF} d^{2}E_{x, ADMM}^{DFT}[\rho] / d\rho^2 in case of ADMM calculation
255 IF (do_onecenter) THEN
256 rho_atom_set => sub_env%local_rho_set%rho_atom_set
257 rho1_atom_set => work_matrices%local_rho_set%rho_atom_set
258 END IF
259 !
260 IF (gapw_xc) THEN
261 IF (kernel_env%do_exck) THEN
262 cpabort("NYA")
263 ELSE
264 CALL qs_fxc_apply(qs_env, kernel_env%xc_deriv_set, kernel_env%xc_rho_set, &
265 work_matrices%rho_xc_struct_sub, rho_atom_set, &
266 kernel_env%xc_section, do_onecenter, work_matrices%wpw_rspace_sub, &
267 fxc_tau, rho1_atom_set, &
268 do_scale=do_scale, is_triplet=is_rks_triplets, spinflip=do_noncol, &
269 pw_env_ext=sub_env%pw_env, para_env_external=sub_env%para_env)
270 DO ispin = 1, nspins
271 CALL pw_axpy(work_matrices%wpw_rspace_sub(ispin), &
272 work_matrices%A_ia_rspace_sub(ispin), kernel_env%alpha)
273 END DO
274
275 END IF
276 DO ispin = 1, nspins
277 CALL pw_scale(work_matrices%A_ia_rspace_sub(ispin), &
278 work_matrices%A_ia_rspace_sub(ispin)%pw_grid%dvol)
279 CALL integrate_v_rspace(v_rspace=work_matrices%A_ia_rspace_sub(ispin), &
280 hmat=work_matrices%A_ia_munu_sub(ispin), &
281 qs_env=qs_env, calculate_forces=.false., gapw=gapw_xc, &
282 pw_env_external=sub_env%pw_env, &
283 task_list_external=sub_env%task_list_orb_soft)
284 CALL pw_zero(work_matrices%A_ia_rspace_sub(ispin))
285 END DO
286 ELSE
287 IF (kernel_env%do_exck) THEN
288 CALL tddfpt_apply_xc_potential(work_matrices%A_ia_rspace_sub, work_matrices%fxc_rspace_sub, &
289 work_matrices%rho_orb_struct_sub, is_rks_triplets)
290 ELSE
291 CALL qs_fxc_apply(qs_env, kernel_env%xc_deriv_set, kernel_env%xc_rho_set, &
292 work_matrices%rho_orb_struct_sub, rho_atom_set, &
293 kernel_env%xc_section, do_onecenter, work_matrices%wpw_rspace_sub, &
294 fxc_tau, rho1_atom_set, &
295 do_scale=do_scale, is_triplet=is_rks_triplets, spinflip=do_noncol, &
296 pw_env_ext=sub_env%pw_env, para_env_external=sub_env%para_env)
297 DO ispin = 1, nspins
298 CALL pw_axpy(work_matrices%wpw_rspace_sub(ispin), &
299 work_matrices%A_ia_rspace_sub(ispin), kernel_env%alpha)
300 END DO
301
302 END IF
303 END IF
304
305 END IF ! do_bse
306 END IF ! do_bse
307 END IF ! spin-flip
308
309 ! Complete the meta-GGA response before the ADMM call reuses the XC work grids.
310 ! compute_tau includes the factor 1/2 in the gradient-product integral.
311 IF (ASSOCIATED(fxc_tau)) THEN
312 task_list => sub_env%task_list_orb
313 IF (do_onecenter) task_list => sub_env%task_list_orb_soft
314 DO ispin = 1, nspins
315 CALL pw_scale(fxc_tau(ispin), kernel_env%alpha*fxc_tau(ispin)%pw_grid%dvol)
316 CALL integrate_v_rspace(v_rspace=fxc_tau(ispin), hmat=work_matrices%A_ia_munu_sub(ispin), &
317 qs_env=qs_env, calculate_forces=.false., compute_tau=.true., gapw=do_onecenter, &
318 pw_env_external=sub_env%pw_env, task_list_external=task_list)
319 CALL auxbas_pw_pool%give_back_pw(fxc_tau(ispin))
320 END DO
321 DEALLOCATE (fxc_tau)
322 END IF
323
324 ! ADMM correction
325 IF ((.NOT. dft_control%tddfpt2_control%do_bse) .AND. (.NOT. dft_control%tddfpt2_control%do_bse_w_only) &
326 .AND. (.NOT. dft_control%tddfpt2_control%do_bse_gw_only)) THEN
327 IF (do_admm .AND. admm_xc_correction) THEN
328 IF (dft_control%admm_control%aux_exch_func /= do_admm_aux_exch_func_none) THEN
329 CALL tddfpt_construct_aux_fit_density(rho_orb_struct=work_matrices%rho_orb_struct_sub, &
330 rho_aux_fit_struct=work_matrices%rho_aux_fit_struct_sub, &
331 local_rho_set=work_matrices%local_rho_set_admm, &
332 qs_env=qs_env, sub_env=sub_env, &
333 wfm_rho_orb=work_matrices%rho_ao_orb_fm_sub, &
334 wfm_rho_aux_fit=work_matrices%rho_ao_aux_fit_fm_sub, &
335 wfm_aux_orb=work_matrices%wfm_aux_orb_sub)
336 ! - C_{HF} d^{2}E_{x, ADMM}^{DFT}[\hat{\rho}] / d\hat{\rho}^2
337 IF (admm_symm) THEN
338 CALL dbcsr_get_info(rho_ia_ao_aux_fit(1)%matrix, row_blk_size=blk_sizes)
339 ALLOCATE (a_xc_munu_sub(nspins))
340 DO ispin = 1, nspins
341 ALLOCATE (a_xc_munu_sub(ispin)%matrix)
342 CALL dbcsr_create(matrix=a_xc_munu_sub(ispin)%matrix, name="ADMM_XC", &
343 dist=sub_env%dbcsr_dist, matrix_type=dbcsr_type_symmetric, &
344 row_blk_size=blk_sizes, col_blk_size=blk_sizes)
345 CALL cp_dbcsr_alloc_block_from_nbl(a_xc_munu_sub(ispin)%matrix, sub_env%sab_aux_fit)
346 CALL dbcsr_set(a_xc_munu_sub(ispin)%matrix, 0.0_dp)
347 END DO
348
349 IF (admm_env%do_gapw) THEN
350 basis_type = "AUX_FIT_SOFT"
351 task_list => sub_env%task_list_aux_fit_soft
352 ELSE
353 basis_type = "AUX_FIT"
354 task_list => sub_env%task_list_aux_fit
355 END IF
356
357 IF (admm_env%do_gapw) THEN
358 rho_atom_set => sub_env%local_rho_set_admm%rho_atom_set
359 rho1_atom_set => work_matrices%local_rho_set_admm%rho_atom_set
360 END IF
361 CALL qs_fxc_apply(qs_env, kernel_env_admm_aux%xc_deriv_set, kernel_env_admm_aux%xc_rho_set, &
362 work_matrices%rho_aux_fit_struct_sub, rho_atom_set, &
363 kernel_env_admm_aux%xc_section, admm_env%do_gapw, &
364 work_matrices%wpw_rspace_sub, fxc_tau, rho1_atom_set, &
365 do_scale=do_scale, is_triplet=is_rks_triplets, spinflip=do_noncol, &
366 pw_env_ext=sub_env%pw_env, kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
367 para_env_external=sub_env%para_env)
368 DO ispin = 1, nspins
369 CALL pw_scale(work_matrices%wpw_rspace_sub(ispin), &
370 kernel_env_admm_aux%alpha*work_matrices%wpw_rspace_sub(ispin)%pw_grid%dvol)
371 CALL integrate_v_rspace(v_rspace=work_matrices%wpw_rspace_sub(ispin), &
372 hmat=a_xc_munu_sub(ispin), &
373 qs_env=qs_env, calculate_forces=.false., &
374 pw_env_external=sub_env%pw_env, &
375 basis_type=basis_type, &
376 task_list_external=task_list)
377 END DO
378 IF (admm_env%do_gapw) THEN
379 CALL update_ks_atom(qs_env, a_xc_munu_sub, rho_ia_ao_aux_fit, forces=.false., tddft=.true., &
380 rho_atom_external=rho1_atom_set, &
381 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
382 oce_external=admm_env%admm_gapw_env%oce, &
383 sab_external=sub_env%sab_aux_fit)
384 END IF
385 ALLOCATE (dbwork)
386 CALL dbcsr_create(dbwork, template=work_matrices%A_ia_munu_sub(1)%matrix)
387 CALL cp_fm_create(work_aux_orb, &
388 matrix_struct=work_matrices%wfm_aux_orb_sub%matrix_struct)
389 CALL cp_fm_create(work_orb_orb, &
390 matrix_struct=work_matrices%rho_ao_orb_fm_sub%matrix_struct)
391 CALL cp_fm_get_info(work_aux_orb, nrow_global=nao_aux, ncol_global=nao)
392 DO ispin = 1, nspins
393 CALL cp_dbcsr_sm_fm_multiply(a_xc_munu_sub(ispin)%matrix, sub_env%admm_A, &
394 work_aux_orb, nao)
395 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, sub_env%admm_A, &
396 work_aux_orb, 0.0_dp, work_orb_orb)
397 CALL dbcsr_copy(dbwork, work_matrices%A_ia_munu_sub(1)%matrix)
398 CALL dbcsr_set(dbwork, 0.0_dp)
399 CALL copy_fm_to_dbcsr(work_orb_orb, dbwork, keep_sparsity=.true.)
400 CALL dbcsr_add(work_matrices%A_ia_munu_sub(ispin)%matrix, dbwork, 1.0_dp, 1.0_dp)
401 END DO
402 CALL dbcsr_release(dbwork)
403 DEALLOCATE (dbwork)
404 CALL cp_fm_release(work_aux_orb)
405 CALL cp_fm_release(work_orb_orb)
406 DO ispin = 1, nspins
407 CALL dbcsr_deallocate_matrix(a_xc_munu_sub(ispin)%matrix)
408 END DO
409 DEALLOCATE (a_xc_munu_sub)
410 ELSE
411 IF (admm_env%do_gapw) THEN
412 cpwarn("GAPW/ADMM needs symmetric ADMM kernel")
413 cpabort("GAPW/ADMM@TDDFT")
414 END IF
415 CALL qs_fxc_apply(qs_env, kernel_env_admm_aux%xc_deriv_set, kernel_env_admm_aux%xc_rho_set, &
416 work_matrices%rho_aux_fit_struct_sub, rho_atom_set, &
417 kernel_env_admm_aux%xc_section, admm_env%do_gapw, &
418 work_matrices%wpw_rspace_sub, fxc_tau, rho1_atom_set, &
419 do_scale=do_scale, is_triplet=is_rks_triplets, spinflip=do_noncol, &
420 pw_env_ext=sub_env%pw_env)
421
422 DO ispin = 1, nspins
423 CALL pw_axpy(work_matrices%wpw_rspace_sub(ispin), &
424 work_matrices%A_ia_rspace_sub(ispin), kernel_env_admm_aux%alpha)
425 END DO
426
427 END IF
428 END IF
429 END IF
430 END IF
431
432 ! electron-hole Coulomb interaction
433 IF (.NOT. dft_control%tddfpt2_control%do_bse_w_only) THEN
434 IF (.NOT. dft_control%tddfpt2_control%do_bse_gw_only) THEN
435 IF ((.NOT. is_rks_triplets) .AND. (spinflip == no_sf_tddfpt)) THEN
436 ! a sum J_i{alpha}a{alpha}_munu + J_i{beta}a{beta}_munu can be computed by solving
437 ! the Poisson equation for combined density (rho_{ia,alpha} + rho_{ia,beta}) .
438 ! The following action will destroy reciprocal-space grid in spin-unrestricted case.
439 DO ispin = 2, nspins
440 CALL pw_axpy(rho_ia_g(ispin), rho_ia_g(1))
441 END DO
442 CALL tddfpt_apply_coulomb(a_ia_rspace=work_matrices%A_ia_rspace_sub, &
443 rho_ia_g=rho_ia_g(1), &
444 local_rho_set=work_matrices%local_rho_set, &
445 hartree_local=work_matrices%hartree_local, &
446 qs_env=qs_env, sub_env=sub_env, gapw=gapw, &
447 work_v_gspace=work_matrices%wpw_gspace_sub(1), &
448 work_v_rspace=work_matrices%wpw_rspace_sub(1), &
449 tddfpt_mgrid=tddfpt_mgrid)
450 END IF
451
452 ! convert from the plane-wave representation into the Gaussian basis set representation
453 DO ispin = 1, nspins
454 IF (.NOT. do_lrigpw) THEN
455 CALL pw_scale(work_matrices%A_ia_rspace_sub(ispin), &
456 work_matrices%A_ia_rspace_sub(ispin)%pw_grid%dvol)
457
458 IF (gapw) THEN
459 CALL integrate_v_rspace(v_rspace=work_matrices%A_ia_rspace_sub(ispin), &
460 hmat=work_matrices%A_ia_munu_sub(ispin), &
461 qs_env=qs_env, calculate_forces=.false., gapw=gapw, &
462 pw_env_external=sub_env%pw_env, &
463 task_list_external=sub_env%task_list_orb_soft)
464 ELSE IF (gapw_xc) THEN
465 IF (.NOT. is_rks_triplets) THEN
466 CALL integrate_v_rspace(v_rspace=work_matrices%A_ia_rspace_sub(ispin), &
467 hmat=work_matrices%A_ia_munu_sub(ispin), &
468 qs_env=qs_env, calculate_forces=.false., gapw=.false., &
469 pw_env_external=sub_env%pw_env, task_list_external=sub_env%task_list_orb)
470 END IF
471 ELSE
472 CALL integrate_v_rspace(v_rspace=work_matrices%A_ia_rspace_sub(ispin), &
473 hmat=work_matrices%A_ia_munu_sub(ispin), &
474 qs_env=qs_env, calculate_forces=.false., gapw=.false., &
475 pw_env_external=sub_env%pw_env, task_list_external=sub_env%task_list_orb)
476 END IF
477 ELSE ! for full kernel using lri
478 CALL pw_scale(work_matrices%A_ia_rspace_sub(ispin), &
479 work_matrices%A_ia_rspace_sub(ispin)%pw_grid%dvol)
480 lri_v_int => kernel_env%lri_density%lri_coefs(ispin)%lri_kinds
481 CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
482 DO ikind = 1, nkind
483 lri_v_int(ikind)%v_int = 0.0_dp
484 END DO
485 CALL integrate_v_rspace_one_center(work_matrices%A_ia_rspace_sub(ispin), &
486 qs_env, lri_v_int, .false., "P_LRI_AUX")
487 DO ikind = 1, nkind
488 CALL para_env%sum(lri_v_int(ikind)%v_int)
489 END DO
490 END IF ! for full kernel using lri
491 END DO
492
493 ! local atom contributions
494 IF (.NOT. do_lrigpw) THEN
495 IF (gapw .OR. gapw_xc) THEN
496 ! rho_ia_ao will not be touched
497 CALL update_ks_atom(qs_env, work_matrices%A_ia_munu_sub, rho_ia_ao, forces=.false., &
498 rho_atom_external=work_matrices%local_rho_set%rho_atom_set, &
499 tddft=.true.)
500 END IF
501 END IF
502
503 ! calculate Coulomb contribution to response vector for lrigpw !
504 ! this is restricting lri to Coulomb only at the moment !
505 IF (do_lrigpw .AND. (.NOT. is_rks_triplets)) THEN !
506 CALL tddfpt2_lri_amat(qs_env, sub_env, kernel_env%lri_env, lri_v_int, work_matrices%A_ia_munu_sub)
507 END IF
508
509 DO ispin = 1, nspins
510 IF (ALLOCATED(work_matrices%evects_sub)) THEN
511 CALL cp_dbcsr_sm_fm_multiply(work_matrices%A_ia_munu_sub(ispin)%matrix, &
512 sub_env%mos_active(ispin), &
513 work_matrices%Aop_evects_sub(ispin, ivect), &
514 ncol=nactive(ispin), alpha=1.0_dp, beta=0.0_dp)
515 ELSE
516 CALL cp_dbcsr_sm_fm_multiply(work_matrices%A_ia_munu_sub(ispin)%matrix, &
517 sub_env%mos_active(ispin), &
518 aop_evects(ispin, ivect), &
519 ncol=nactive(ispin), alpha=1.0_dp, beta=0.0_dp)
520 END IF
521 END DO
522 END IF
523 END IF
524 END DO
525
526 CALL timestop(handle)
527
528 END SUBROUTINE fhxc_kernel
529
530! **************************************************************************************************
531!> \brief Compute action matrix-vector products with the sTDA Kernel
532!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
533!> \param evects TDDFPT trial vectors
534!> \param is_rks_triplets indicates that a triplet excited states calculation using
535!> spin-unpolarised molecular orbitals has been requested
536!> \param qs_env Quickstep environment
537!> \param stda_control control parameters for sTDA kernel
538!> \param stda_env ...
539!> \param sub_env parallel (sub)group environment
540!> \param work_matrices collection of work matrices (modified on exit)
541!> \par History
542!> * 04.2019 initial version [JHU]
543! **************************************************************************************************
544 SUBROUTINE stda_kernel(Aop_evects, evects, is_rks_triplets, &
545 qs_env, stda_control, stda_env, &
546 sub_env, work_matrices)
547
548 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(INOUT) :: aop_evects
549 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: evects
550 LOGICAL, INTENT(in) :: is_rks_triplets
551 TYPE(qs_environment_type), POINTER :: qs_env
552 TYPE(stda_control_type) :: stda_control
553 TYPE(stda_env_type) :: stda_env
554 TYPE(tddfpt_subgroup_env_type) :: sub_env
555 TYPE(tddfpt_work_matrices), INTENT(inout) :: work_matrices
556
557 CHARACTER(LEN=*), PARAMETER :: routinen = 'stda_kernel'
558
559 INTEGER :: handle, ivect, nvects
560
561 CALL timeset(routinen, handle)
562
563 nvects = SIZE(evects, 2)
564
565 DO ivect = 1, nvects
566 IF (ALLOCATED(work_matrices%evects_sub)) THEN
567 IF (ASSOCIATED(work_matrices%evects_sub(1, ivect)%matrix_struct)) THEN
568 CALL stda_calculate_kernel(qs_env, stda_control, stda_env, sub_env, work_matrices, &
569 is_rks_triplets, work_matrices%evects_sub(:, ivect), &
570 work_matrices%Aop_evects_sub(:, ivect))
571 ELSE
572 ! skip trial vectors which are assigned to different parallel groups
573 cycle
574 END IF
575 ELSE
576 CALL stda_calculate_kernel(qs_env, stda_control, stda_env, sub_env, work_matrices, &
577 is_rks_triplets, evects(:, ivect), aop_evects(:, ivect))
578 END IF
579 END DO
580
581 CALL timestop(handle)
582
583 END SUBROUTINE stda_kernel
584
585! **************************************************************************************************
586
587END MODULE qs_tddfpt2_fhxc
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
pw_methods::pw_axpy
Definition pw_methods.F:165
pw_methods::pw_scale
Definition pw_methods.F:94
pw_methods::pw_zero
Definition pw_methods.F:83
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:235
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
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:808
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1142
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:254
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:799
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:944
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:129
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:1044
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::tddfpt_sf_col
integer, parameter, public tddfpt_sf_col
Definition input_constants.F:626
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:921
input_constants::tddfpt_sf_noncol
integer, parameter, public tddfpt_sf_noncol
Definition input_constants.F:626
input_constants::no_sf_tddfpt
integer, parameter, public no_sf_tddfpt
Definition input_constants.F:626
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:27
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, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:545
qs_fxc
Setup Routine for Fxc Potentials.
Definition qs_fxc.F:15
qs_fxc::qs_fxc_apply
subroutine, public qs_fxc_apply(qs_env, xc_deriv_set, xc_rho_set, rho1_struct, rho0_atom_set, xc_section, do_onecenter, fxc_rho, fxc_tau, rho1_atom_set, do_scale, is_triplet, spinflip, pw_env_ext, kind_set_external, para_env_external, compute_virial, virial_xc)
...
Definition qs_fxc.F:714
qs_gapw_densities
Definition qs_gapw_densities.F:9
qs_gapw_densities::prepare_gapw_den
subroutine, public prepare_gapw_den(qs_env, local_rho_set, do_rho0, kind_set_external, pw_env_sub)
...
Definition qs_gapw_densities.F:57
qs_integrate_potential
Integrate single or product functions over a potential on a RS grid.
Definition qs_integrate_potential.F:22
qs_kernel_types
Definition qs_kernel_types.F:8
qs_ks_atom
routines that build the Kohn-Sham matrix contributions coming from local atomic densities
Definition qs_ks_atom.F:12
qs_ks_atom::update_ks_atom
subroutine, public update_ks_atom(qs_env, ksmat, pmat, forces, tddft, rho_atom_external, kind_set_external, oce_external, sab_external, kscale, kintegral, kforce, fscale)
The correction to the KS matrix due to the GAPW local terms to the hartree and XC contributions is he...
Definition qs_ks_atom.F:110
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_tddfpt
subroutine, public qs_rho_update_tddfpt(rho_struct, qs_env, pw_env_external, task_list_external, para_env_external, tddfpt_lri_env, tddfpt_lri_density)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g
Definition qs_rho_methods.F:682
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:381
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:162
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:102
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:547
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:187
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:277
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:511
qs_tddfpt2_subgroups
Definition qs_tddfpt2_subgroups.F:8
qs_tddfpt2_types
Definition qs_tddfpt2_types.F:8
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:787
cp_control_types::stda_control_type
Definition cp_control_types.F:621
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
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:768
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:224
qs_kernel_types::full_kernel_env_type
Collection of variables required to evaluate adiabatic TDDFPT kernel.
Definition qs_kernel_types.F:47
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:103
qs_tddfpt2_types::tddfpt_work_matrices
Set of temporary ("work") matrices.
Definition qs_tddfpt2_types.F:117
task_list_types::task_list_type
Definition task_list_types.F:58