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qs_tddfpt2_types.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_types
9 USE admm_types, ONLY: admm_type,&
10 get_admm_env
11 USE atomic_kind_types, ONLY: atomic_kind_type
12 USE cp_blacs_env, ONLY: cp_blacs_env_type
13 USE cp_control_types, ONLY: dft_control_type
14 USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,&
15 dbcsr_allocate_matrix_set,&
16 dbcsr_deallocate_matrix_set
17 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
18 fm_pool_create,&
19 fm_pool_create_fm,&
20 fm_pool_release
21 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
22 cp_fm_struct_p_type,&
23 cp_fm_struct_release,&
24 cp_fm_struct_type
25 USE cp_fm_types, ONLY: cp_fm_create,&
26 cp_fm_release,&
27 cp_fm_type
28 USE dbcsr_api, ONLY: &
29 dbcsr_complete_redistribute, dbcsr_create, dbcsr_deallocate_matrix, &
30 dbcsr_distribution_type, dbcsr_get_info, dbcsr_init_p, dbcsr_p_type, dbcsr_release_p, &
31 dbcsr_type, dbcsr_type_antisymmetric
32 USE ewald_environment_types, ONLY: ewald_env_release,&
33 ewald_environment_type
34 USE ewald_pw_types, ONLY: ewald_pw_release,&
35 ewald_pw_type
36 USE hartree_local_methods, ONLY: init_coulomb_local
37 USE hartree_local_types, ONLY: hartree_local_create,&
38 hartree_local_release,&
39 hartree_local_type
40 USE kinds, ONLY: dp
41 USE message_passing, ONLY: mp_para_env_type
42 USE parallel_gemm_api, ONLY: parallel_gemm
43 USE pw_env_types, ONLY: pw_env_get
44 USE pw_pool_types, ONLY: pw_pool_type
45 USE pw_types, ONLY: pw_c1d_gs_type,&
46 pw_r3d_rs_type
47 USE qs_environment_types, ONLY: get_qs_env,&
48 qs_environment_type
49 USE qs_kind_types, ONLY: qs_kind_type
50 USE qs_local_rho_types, ONLY: local_rho_set_create,&
51 local_rho_set_release,&
52 local_rho_type
53 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
54 USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
55 USE qs_rho0_methods, ONLY: init_rho0
56 USE qs_rho_atom_methods, ONLY: allocate_rho_atom_internals
57 USE qs_rho_methods, ONLY: qs_rho_rebuild
58 USE qs_rho_types, ONLY: qs_rho_create,&
59 qs_rho_release,&
60 qs_rho_set,&
61 qs_rho_type
62 USE qs_tddfpt2_subgroups, ONLY: tddfpt_dbcsr_create_by_dist,&
63 tddfpt_subgroup_env_type
64#include "./base/base_uses.f90"
65
66 IMPLICIT NONE
67
68 PRIVATE
69
70 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_types'
71
72 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .false.
73 ! number of first derivative components (3: d/dx, d/dy, d/dz)
74 INTEGER, PARAMETER, PRIVATE :: nderivs = 3
75 INTEGER, PARAMETER, PRIVATE :: maxspins = 2
76
77 PUBLIC :: tddfpt_ground_state_mos, tddfpt_work_matrices
78 PUBLIC :: tddfpt_create_work_matrices, stda_create_work_matrices, tddfpt_release_work_matrices
79 PUBLIC :: hfxsr_create_work_matrices
80
81! **************************************************************************************************
82!> \brief Ground state molecular orbitals.
83!> \par History
84!> * 06.2016 created [Sergey Chulkov]
85! **************************************************************************************************
86 TYPE tddfpt_ground_state_mos
87 !> occupied MOs stored in a matrix form [nao x nmo_occ]
88 TYPE(cp_fm_type), POINTER :: mos_occ
89 !> virtual MOs stored in a matrix form [nao x nmo_virt]
90 TYPE(cp_fm_type), POINTER :: mos_virt
91 !> negated occupied orbital energy matrix [nmo_occ x nmo_occ]: - mos_occ^T * KS * mos_occ .
92 !> Allocated when orbital energy correction is in use, otherwise it is just a diagonal
93 !> matrix with 'evals_occ' on its diagonal
94 TYPE(cp_fm_type), POINTER :: evals_occ_matrix
95 !> (non-corrected) occupied orbital energies
96 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals_occ
97 !> (non-corrected) virtual orbital energies
98 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals_virt
99 !> phase of occupied MOs; +1.0 -- positive, -1.0 -- negative;
100 !> it is mainly needed to make the restart file transferable
101 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: phases_occ
102 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: phases_virt
103 END TYPE tddfpt_ground_state_mos
104
105! **************************************************************************************************
106!> \brief Set of temporary ("work") matrices.
107!> \par History
108!> * 01.2017 created [Sergey Chulkov]
109! **************************************************************************************************
110 TYPE tddfpt_work_matrices
111 !
112 ! *** globally distributed dense matrices ***
113 !
114 !> pool of dense [nao x nmo_occ(spin)] matrices;
115 !> used mainly to dynamically expand the list of trial vectors
116 TYPE(cp_fm_pool_p_type), ALLOCATABLE, DIMENSION(:) :: fm_pool_ao_mo_occ
117 !> S * mos_occ(spin)
118 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: s_c0
119 !> S * \rho_0(spin)
120 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: s_c0_c0t
121 !
122 ! *** dense matrices distributed across parallel (sub)groups ***
123 !
124 !> evects_sub(1:nspins, 1:nstates): a copy of the last 'nstates' trial vectors distributed
125 !> across parallel (sub)groups. Here 'nstates' is the number of requested excited states which
126 !> is typically much smaller than the total number of Krylov's vectors. Allocated only if
127 !> the number of parallel groups > 1, otherwise we use the original globally distributed vectors.
128 !> evects_sub(spin, state) == null() means that the trial vector is assigned to a different (sub)group
129 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: evects_sub
130 !> action of TDDFPT operator on trial vectors distributed across parallel (sub)groups
131 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: aop_evects_sub
132 !> electron density expressed in terms of atomic orbitals using primary basis set
133 TYPE(cp_fm_type), POINTER :: rho_ao_orb_fm_sub
134 !
135 ! NOTE: we do not need the next 2 matrices in case of a sparse matrix 'tddfpt_subgroup_env_type%admm_A'
136 !
137 !> electron density expressed in terms of atomic orbitals using auxiliary basis set;
138 !> can be seen as a group-specific version of the matrix 'admm_type%work_aux_aux'
139 TYPE(cp_fm_type), POINTER :: rho_ao_aux_fit_fm_sub
140 !> group-specific version of the matrix 'admm_type%work_aux_orb' with shape [nao_aux x nao]
141 TYPE(cp_fm_type), POINTER :: wfm_aux_orb_sub
142 !
143 ! *** sparse matrices distributed across parallel (sub)groups ***
144 !
145 !> sparse matrix with shape [nao x nao] distributed across subgroups;
146 !> Aop_evects_sub(spin,:) = A_ia_munu_sub(spin) * mos_occ(spin)
147 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: a_ia_munu_sub
148 !
149 ! *** structures to store electron densities distributed across parallel (sub)groups ***
150 !
151 !> electron density in terms of primary basis set
152 TYPE(qs_rho_type), POINTER :: rho_orb_struct_sub
153 !> electron density for XC in GAPW_XC
154 TYPE(qs_rho_type), POINTER :: rho_xc_struct_sub
155 !> electron density in terms of auxiliary basis set
156 TYPE(qs_rho_type), POINTER :: rho_aux_fit_struct_sub
157 !> group-specific copy of a Coulomb/xc-potential on a real-space grid
158 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: a_ia_rspace_sub
159 !> group-specific copy of a reciprocal-space grid
160 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: wpw_gspace_sub
161 !> group-specific copy of a real-space grid
162 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: wpw_rspace_sub
163 !> group-specific copy of a real-space grid for the kinetic energy density
164 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: wpw_tau_rspace_sub
165 !
166 ! *** real space pw grid to hold fxc kernel <> A_ia_rspace_sub ***
167 !
168 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rspace_sub
169 !
170 ! *** globally distributed matrices required to compute exact exchange terms ***
171 !
172 !> globally distributed version of the matrix 'rho_ao_orb_fm_sub' to store the electron density
173 TYPE(cp_fm_type), POINTER :: hfx_fm_ao_ao
174 !> sparse matrix to store the electron density in terms of auxiliary (ADMM calculation)
175 !> or primary (regular calculation) basis set
176 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: hfx_rho_ao_symm, hfx_rho_ao_asymm
177 !> exact exchange expressed in terms of auxiliary or primary basis set
178 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: hfx_hmat_symm, hfx_hmat_asymm
179 !> SR exact exchage matrices
180 TYPE(cp_fm_type), POINTER :: hfxsr_fm_ao_ao
181 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: hfxsr_rho_ao_symm, hfxsr_rho_ao_asymm
182 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: hfxsr_hmat_symm, hfxsr_hmat_asymm
183 !
184 ! *** matrices required for sTDA kernel, all matrices are within subgroups
185 !
186 ! Short-range gamma exchange matrix
187 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: gamma_exchange
188 !Lowdin MO coefficients: NAO*NOCC
189 TYPE(cp_fm_type), DIMENSION(:), POINTER :: ctransformed
190 !S^1/2
191 TYPE(dbcsr_type), POINTER :: shalf
192 !Eigenvalues/eigenvectors of the overlap matrix, used in sTDA forces (Lowdin derivatives)
193 REAL(kind=dp), DIMENSION(:), POINTER :: s_eigenvalues
194 TYPE(cp_fm_type), POINTER :: s_eigenvectors
195 TYPE(cp_fm_type), POINTER :: slambda
196 !Ewald environments
197 TYPE(ewald_environment_type), POINTER :: ewald_env
198 TYPE(ewald_pw_type), POINTER :: ewald_pw
199 !> GAPW local atomic grids
200 TYPE(hartree_local_type), POINTER :: hartree_local
201 TYPE(local_rho_type), POINTER :: local_rho_set
202 TYPE(local_rho_type), POINTER :: local_rho_set_admm
203 END TYPE tddfpt_work_matrices
204
205CONTAINS
206
207! **************************************************************************************************
208!> \brief Allocate work matrices for full kernel
209!> \param work_matrices work matrices (allocated on exit)
210!> \param gs_mos occupied and virtual molecular orbitals optimised for the ground state
211!> \param nstates number of excited states to converge
212!> \param do_hfx flag that requested to allocate work matrices required for computation
213!> of exact-exchange terms
214!> \param do_admm ...
215!> \param do_hfxlr ...
216!> \param do_exck ...
217!> \param qs_env Quickstep environment
218!> \param sub_env parallel group environment
219!> \par History
220!> * 02.2017 created [Sergey Chulkov]
221! **************************************************************************************************
222 SUBROUTINE tddfpt_create_work_matrices(work_matrices, gs_mos, nstates, do_hfx, do_admm, &
223 do_hfxlr, do_exck, qs_env, sub_env)
224 TYPE(tddfpt_work_matrices), INTENT(out) :: work_matrices
225 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
226 INTENT(in) :: gs_mos
227 INTEGER, INTENT(in) :: nstates
228 LOGICAL, INTENT(in) :: do_hfx, do_admm, do_hfxlr, do_exck
229 TYPE(qs_environment_type), POINTER :: qs_env
230 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
231
232 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_create_work_matrices'
233
234 INTEGER :: handle, igroup, ispin, istate, nao, &
235 nao_aux, natom, ngroups, nspins
236 INTEGER, DIMENSION(maxspins) :: nmo_occ, nmo_virt
237 TYPE(admm_type), POINTER :: admm_env
238 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
239 TYPE(cp_blacs_env_type), POINTER :: blacs_env
240 TYPE(cp_fm_struct_p_type), DIMENSION(maxspins) :: fm_struct_evects
241 TYPE(cp_fm_struct_type), POINTER :: fm_struct
242 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
243 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_s_aux_fit, rho_ia_ao, &
244 rho_xc_ao
245 TYPE(dbcsr_type), POINTER :: dbcsr_template_hfx
246 TYPE(dft_control_type), POINTER :: dft_control
247 TYPE(mp_para_env_type), POINTER :: para_env
248 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
249 POINTER :: sab_hfx
250 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
251 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
252
253 CALL timeset(routinen, handle)
254
255 ! sTDA
256 NULLIFY (work_matrices%shalf)
257 NULLIFY (work_matrices%ewald_env)
258 NULLIFY (work_matrices%ewald_pw)
259 NULLIFY (work_matrices%gamma_exchange)
260 NULLIFY (work_matrices%ctransformed)
261 NULLIFY (work_matrices%S_eigenvalues)
262 NULLIFY (work_matrices%S_eigenvectors)
263 NULLIFY (work_matrices%slambda)
264
265 ! GAPW
266 NULLIFY (work_matrices%hartree_local)
267 NULLIFY (work_matrices%local_rho_set)
268 NULLIFY (work_matrices%local_rho_set_admm)
269
270 ! EXCK
271 NULLIFY (work_matrices%rho_xc_struct_sub)
272
273 nspins = SIZE(gs_mos)
274 CALL get_qs_env(qs_env, blacs_env=blacs_env, matrix_s=matrix_s)
275 CALL dbcsr_get_info(matrix_s(1)%matrix, nfullrows_total=nao)
276
277 DO ispin = 1, nspins
278 nmo_occ(ispin) = SIZE(gs_mos(ispin)%evals_occ)
279 nmo_virt(ispin) = SIZE(gs_mos(ispin)%evals_virt)
280 END DO
281
282 IF (do_admm) THEN
283 cpassert(do_hfx)
284 cpassert(ASSOCIATED(sub_env%admm_A))
285 CALL get_admm_env(qs_env%admm_env, matrix_s_aux_fit=matrix_s_aux_fit)
286 CALL dbcsr_get_info(matrix_s_aux_fit(1)%matrix, nfullrows_total=nao_aux)
287 END IF
288
289 NULLIFY (fm_struct)
290 ALLOCATE (work_matrices%fm_pool_ao_mo_occ(nspins))
291 DO ispin = 1, nspins
292 NULLIFY (work_matrices%fm_pool_ao_mo_occ(ispin)%pool)
293 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nmo_occ(ispin), context=blacs_env)
294 CALL fm_pool_create(work_matrices%fm_pool_ao_mo_occ(ispin)%pool, fm_struct)
295 CALL cp_fm_struct_release(fm_struct)
296 END DO
297
298 ALLOCATE (work_matrices%S_C0_C0T(nspins))
299 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
300 DO ispin = 1, nspins
301 CALL cp_fm_create(work_matrices%S_C0_C0T(ispin), fm_struct)
302 END DO
303 CALL cp_fm_struct_release(fm_struct)
304
305 ALLOCATE (work_matrices%S_C0(nspins))
306 DO ispin = 1, nspins
307 CALL fm_pool_create_fm(work_matrices%fm_pool_ao_mo_occ(ispin)%pool, work_matrices%S_C0(ispin))
308
309 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, gs_mos(ispin)%mos_occ, work_matrices%S_C0(ispin), &
310 ncol=nmo_occ(ispin), alpha=1.0_dp, beta=0.0_dp)
311 CALL parallel_gemm('N', 'T', nao, nao, nmo_occ(ispin), 1.0_dp, work_matrices%S_C0(ispin), &
312 gs_mos(ispin)%mos_occ, 0.0_dp, work_matrices%S_C0_C0T(ispin))
313 END DO
314
315 IF (sub_env%is_split) THEN
316 DO ispin = 1, nspins
317 CALL cp_fm_struct_create(fm_struct_evects(ispin)%struct, nrow_global=nao, &
318 ncol_global=nmo_occ(ispin), context=sub_env%blacs_env)
319 END DO
320
321 ALLOCATE (work_matrices%evects_sub(nspins, nstates), work_matrices%Aop_evects_sub(nspins, nstates))
322
323 CALL blacs_env%get(para_env=para_env)
324 igroup = sub_env%group_distribution(para_env%mepos)
325 ngroups = sub_env%ngroups
326
327 DO istate = ngroups - igroup, nstates, ngroups
328 DO ispin = 1, nspins
329 CALL cp_fm_create(work_matrices%evects_sub(ispin, istate), fm_struct_evects(ispin)%struct)
330 CALL cp_fm_create(work_matrices%Aop_evects_sub(ispin, istate), fm_struct_evects(ispin)%struct)
331 END DO
332 END DO
333
334 DO ispin = nspins, 1, -1
335 CALL cp_fm_struct_release(fm_struct_evects(ispin)%struct)
336 END DO
337 END IF
338
339 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=sub_env%blacs_env)
340 ALLOCATE (work_matrices%rho_ao_orb_fm_sub)
341 CALL cp_fm_create(work_matrices%rho_ao_orb_fm_sub, fm_struct)
342 CALL cp_fm_struct_release(fm_struct)
343
344 NULLIFY (work_matrices%rho_ao_aux_fit_fm_sub, work_matrices%wfm_aux_orb_sub)
345 IF (do_admm) THEN
346 CALL cp_fm_struct_create(fm_struct, nrow_global=nao_aux, ncol_global=nao_aux, context=sub_env%blacs_env)
347 ALLOCATE (work_matrices%rho_ao_aux_fit_fm_sub)
348 CALL cp_fm_create(work_matrices%rho_ao_aux_fit_fm_sub, fm_struct)
349 CALL cp_fm_struct_release(fm_struct)
350
351 CALL cp_fm_struct_create(fm_struct, nrow_global=nao_aux, ncol_global=nao, context=sub_env%blacs_env)
352 ALLOCATE (work_matrices%wfm_aux_orb_sub)
353 CALL cp_fm_create(work_matrices%wfm_aux_orb_sub, fm_struct)
354 CALL cp_fm_struct_release(fm_struct)
355 END IF
356
357 ! group-specific dbcsr matrices
358 NULLIFY (work_matrices%A_ia_munu_sub)
359 CALL dbcsr_allocate_matrix_set(work_matrices%A_ia_munu_sub, nspins)
360 DO ispin = 1, nspins
361 CALL dbcsr_init_p(work_matrices%A_ia_munu_sub(ispin)%matrix)
362 CALL tddfpt_dbcsr_create_by_dist(work_matrices%A_ia_munu_sub(ispin)%matrix, template=matrix_s(1)%matrix, &
363 dbcsr_dist=sub_env%dbcsr_dist, sab=sub_env%sab_orb)
364 END DO
365
366 ! group-specific response density
367 NULLIFY (rho_ia_ao)
368 CALL dbcsr_allocate_matrix_set(rho_ia_ao, nspins)
369 DO ispin = 1, nspins
370 CALL dbcsr_init_p(rho_ia_ao(ispin)%matrix)
371 CALL tddfpt_dbcsr_create_by_dist(rho_ia_ao(ispin)%matrix, template=matrix_s(1)%matrix, &
372 dbcsr_dist=sub_env%dbcsr_dist, sab=sub_env%sab_orb)
373 END DO
374
375 NULLIFY (work_matrices%rho_orb_struct_sub)
376 ALLOCATE (work_matrices%rho_orb_struct_sub)
377 CALL qs_rho_create(work_matrices%rho_orb_struct_sub)
378 CALL qs_rho_set(work_matrices%rho_orb_struct_sub, rho_ao=rho_ia_ao)
379 CALL qs_rho_rebuild(work_matrices%rho_orb_struct_sub, qs_env, rebuild_ao=.false., &
380 rebuild_grids=.true., pw_env_external=sub_env%pw_env)
381 CALL get_qs_env(qs_env, dft_control=dft_control)
382 IF (dft_control%qs_control%gapw_xc) THEN
383 NULLIFY (rho_xc_ao)
384 CALL dbcsr_allocate_matrix_set(rho_xc_ao, nspins)
385 DO ispin = 1, nspins
386 CALL dbcsr_init_p(rho_xc_ao(ispin)%matrix)
387 CALL tddfpt_dbcsr_create_by_dist(rho_xc_ao(ispin)%matrix, template=matrix_s(1)%matrix, &
388 dbcsr_dist=sub_env%dbcsr_dist, sab=sub_env%sab_orb)
389 END DO
390 NULLIFY (work_matrices%rho_xc_struct_sub)
391 ALLOCATE (work_matrices%rho_xc_struct_sub)
392 CALL qs_rho_create(work_matrices%rho_xc_struct_sub)
393 CALL qs_rho_set(work_matrices%rho_xc_struct_sub, rho_ao=rho_xc_ao)
394 CALL qs_rho_rebuild(work_matrices%rho_xc_struct_sub, qs_env, rebuild_ao=.false., &
395 rebuild_grids=.true., pw_env_external=sub_env%pw_env)
396 END IF
397
398 NULLIFY (work_matrices%rho_aux_fit_struct_sub)
399 IF (do_admm) THEN
400 NULLIFY (rho_ia_ao)
401 CALL dbcsr_allocate_matrix_set(rho_ia_ao, nspins)
402 DO ispin = 1, nspins
403 CALL dbcsr_init_p(rho_ia_ao(ispin)%matrix)
404 CALL tddfpt_dbcsr_create_by_dist(rho_ia_ao(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix, &
405 dbcsr_dist=sub_env%dbcsr_dist, sab=sub_env%sab_aux_fit)
406 END DO
407
408 ALLOCATE (work_matrices%rho_aux_fit_struct_sub)
409 CALL qs_rho_create(work_matrices%rho_aux_fit_struct_sub)
410 CALL qs_rho_set(work_matrices%rho_aux_fit_struct_sub, rho_ao=rho_ia_ao)
411 CALL qs_rho_rebuild(work_matrices%rho_aux_fit_struct_sub, qs_env, rebuild_ao=.false., &
412 rebuild_grids=.true., pw_env_external=sub_env%pw_env)
413 END IF
414
415 ! work plain-wave grids
416 CALL pw_env_get(sub_env%pw_env, auxbas_pw_pool=auxbas_pw_pool)
417 ALLOCATE (work_matrices%A_ia_rspace_sub(nspins))
418 ALLOCATE (work_matrices%wpw_gspace_sub(nspins), work_matrices%wpw_rspace_sub(nspins), &
419 work_matrices%wpw_tau_rspace_sub(nspins))
420 DO ispin = 1, nspins
421 CALL auxbas_pw_pool%create_pw(work_matrices%A_ia_rspace_sub(ispin))
422 CALL auxbas_pw_pool%create_pw(work_matrices%wpw_gspace_sub(ispin))
423 CALL auxbas_pw_pool%create_pw(work_matrices%wpw_rspace_sub(ispin))
424 CALL auxbas_pw_pool%create_pw(work_matrices%wpw_tau_rspace_sub(ispin))
425 END DO
426
427 ! fxc kernel potential real space grid
428 IF (do_exck) THEN
429 ! we need spins: aa, ab, bb
430 ALLOCATE (work_matrices%fxc_rspace_sub(3))
431 DO ispin = 1, 3
432 CALL auxbas_pw_pool%create_pw(work_matrices%fxc_rspace_sub(ispin))
433 END DO
434 ELSE
435 NULLIFY (work_matrices%fxc_rspace_sub)
436 END IF
437
438 ! GAPW initializations
439 IF (dft_control%qs_control%gapw) THEN
440 CALL get_qs_env(qs_env, &
441 atomic_kind_set=atomic_kind_set, &
442 natom=natom, &
443 qs_kind_set=qs_kind_set)
444 CALL local_rho_set_create(work_matrices%local_rho_set)
445 CALL allocate_rho_atom_internals(work_matrices%local_rho_set%rho_atom_set, atomic_kind_set, &
446 qs_kind_set, dft_control, sub_env%para_env)
447 CALL init_rho0(work_matrices%local_rho_set, qs_env, dft_control%qs_control%gapw_control, &
448 zcore=0.0_dp)
449 CALL rho0_s_grid_create(sub_env%pw_env, work_matrices%local_rho_set%rho0_mpole)
450 CALL hartree_local_create(work_matrices%hartree_local)
451 CALL init_coulomb_local(work_matrices%hartree_local, natom)
452 ELSEIF (dft_control%qs_control%gapw_xc) THEN
453 CALL get_qs_env(qs_env, &
454 atomic_kind_set=atomic_kind_set, &
455 qs_kind_set=qs_kind_set)
456 CALL local_rho_set_create(work_matrices%local_rho_set)
457 CALL allocate_rho_atom_internals(work_matrices%local_rho_set%rho_atom_set, atomic_kind_set, &
458 qs_kind_set, dft_control, sub_env%para_env)
459 END IF
460
461 ! HFX-related globally distributed matrices
462 NULLIFY (work_matrices%hfx_fm_ao_ao, work_matrices%hfx_rho_ao_symm, work_matrices%hfx_hmat_symm, &
463 work_matrices%hfx_rho_ao_asymm, work_matrices%hfx_hmat_asymm)
464 IF (do_hfx) THEN
465 IF (do_admm) THEN
466 CALL get_qs_env(qs_env, dbcsr_dist=dbcsr_dist)
467 CALL get_admm_env(qs_env%admm_env, sab_aux_fit=sab_hfx)
468 dbcsr_template_hfx => matrix_s_aux_fit(1)%matrix
469 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
470 CALL get_qs_env(qs_env, admm_env=admm_env, atomic_kind_set=atomic_kind_set)
471 CALL local_rho_set_create(work_matrices%local_rho_set_admm)
472 CALL allocate_rho_atom_internals(work_matrices%local_rho_set_admm%rho_atom_set, &
473 atomic_kind_set, admm_env%admm_gapw_env%admm_kind_set, &
474 dft_control, sub_env%para_env)
475 END IF
476 ELSE
477 CALL get_qs_env(qs_env, dbcsr_dist=dbcsr_dist, sab_orb=sab_hfx)
478 dbcsr_template_hfx => matrix_s(1)%matrix
479 END IF
480
481 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
482 ALLOCATE (work_matrices%hfx_fm_ao_ao)
483 CALL cp_fm_create(work_matrices%hfx_fm_ao_ao, fm_struct)
484 CALL cp_fm_struct_release(fm_struct)
485
486 CALL dbcsr_allocate_matrix_set(work_matrices%hfx_rho_ao_symm, nspins)
487 CALL dbcsr_allocate_matrix_set(work_matrices%hfx_rho_ao_asymm, nspins)
488 DO ispin = 1, nspins
489 CALL dbcsr_init_p(work_matrices%hfx_rho_ao_symm(ispin)%matrix)
490 CALL tddfpt_dbcsr_create_by_dist(work_matrices%hfx_rho_ao_symm(ispin)%matrix, &
491 template=dbcsr_template_hfx, dbcsr_dist=dbcsr_dist, sab=sab_hfx)
492
493 CALL dbcsr_init_p(work_matrices%hfx_rho_ao_asymm(ispin)%matrix)
494 CALL dbcsr_create(work_matrices%hfx_rho_ao_asymm(ispin)%matrix, matrix_type=dbcsr_type_antisymmetric, &
495 template=work_matrices%hfx_rho_ao_symm(ispin)%matrix)
496 CALL dbcsr_complete_redistribute(work_matrices%hfx_rho_ao_symm(ispin)%matrix, &
497 work_matrices%hfx_rho_ao_asymm(ispin)%matrix)
498 END DO
499
500 CALL dbcsr_allocate_matrix_set(work_matrices%hfx_hmat_symm, nspins)
501 CALL dbcsr_allocate_matrix_set(work_matrices%hfx_hmat_asymm, nspins)
502 DO ispin = 1, nspins
503 CALL dbcsr_init_p(work_matrices%hfx_hmat_symm(ispin)%matrix)
504 CALL tddfpt_dbcsr_create_by_dist(work_matrices%hfx_hmat_symm(ispin)%matrix, &
505 template=dbcsr_template_hfx, dbcsr_dist=dbcsr_dist, sab=sab_hfx)
506
507 CALL dbcsr_init_p(work_matrices%hfx_hmat_asymm(ispin)%matrix)
508 CALL dbcsr_create(work_matrices%hfx_hmat_asymm(ispin)%matrix, matrix_type=dbcsr_type_antisymmetric, &
509 template=work_matrices%hfx_hmat_symm(ispin)%matrix)
510 CALL dbcsr_complete_redistribute(work_matrices%hfx_hmat_symm(ispin)%matrix, &
511 work_matrices%hfx_hmat_asymm(ispin)%matrix)
512 END DO
513 END IF
514
515 ! matrices needed to do HFX short range calllculations
516 NULLIFY (work_matrices%hfxsr_fm_ao_ao, work_matrices%hfxsr_rho_ao_symm, work_matrices%hfxsr_hmat_symm, &
517 work_matrices%hfxsr_rho_ao_asymm, work_matrices%hfxsr_hmat_asymm)
518 ! matrices needed to do HFX long range calllculations
519 IF (do_hfxlr) THEN
520 DO ispin = 1, nspins
521 CALL cp_fm_struct_create(fm_struct_evects(ispin)%struct, nrow_global=nao, &
522 ncol_global=nmo_occ(ispin), context=sub_env%blacs_env)
523 END DO
524 CALL dbcsr_init_p(work_matrices%shalf)
525 CALL dbcsr_create(work_matrices%shalf, template=matrix_s(1)%matrix)
526 ALLOCATE (work_matrices%ctransformed(nspins))
527 DO ispin = 1, nspins
528 CALL cp_fm_create(work_matrices%ctransformed(ispin), fm_struct_evects(ispin)%struct)
529 END DO
530 ! forces
531 ALLOCATE (work_matrices%S_eigenvalues(nao))
532 NULLIFY (fm_struct)
533 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
534 ALLOCATE (work_matrices%S_eigenvectors, work_matrices%slambda)
535 CALL cp_fm_create(work_matrices%S_eigenvectors, fm_struct)
536 CALL cp_fm_create(work_matrices%slambda, fm_struct)
537 !
538 CALL cp_fm_struct_release(fm_struct)
539 DO ispin = 1, nspins
540 CALL cp_fm_struct_release(fm_struct_evects(ispin)%struct)
541 END DO
542 END IF
543
544 CALL timestop(handle)
545
546 END SUBROUTINE tddfpt_create_work_matrices
547
548! **************************************************************************************************
549!> \brief Allocate work matrices for hfxsr
550!> \param work_matrices work matrices (allocated on exit)
551!> \param qs_env ...
552!> \param admm_env ...
553! **************************************************************************************************
554 SUBROUTINE hfxsr_create_work_matrices(work_matrices, qs_env, admm_env)
555 TYPE(tddfpt_work_matrices), INTENT(inout) :: work_matrices
556 TYPE(qs_environment_type), POINTER :: qs_env
557 TYPE(admm_type), POINTER :: admm_env
558
559 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfxsr_create_work_matrices'
560
561 INTEGER :: handle, ispin, nao, nao_aux, nspins
562 TYPE(cp_blacs_env_type), POINTER :: blacs_env
563 TYPE(cp_fm_struct_type), POINTER :: fm_struct
564 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
565 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_s_aux_fit
566 TYPE(dbcsr_type), POINTER :: dbcsr_template_hfx
567 TYPE(dft_control_type), POINTER :: dft_control
568 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
569 POINTER :: sab_hfx
570
571 CALL timeset(routinen, handle)
572
573 ! matrices needed to do HFX short range calllculations
574 NULLIFY (work_matrices%hfxsr_fm_ao_ao, work_matrices%hfxsr_rho_ao_symm, work_matrices%hfxsr_hmat_symm, &
575 work_matrices%hfxsr_rho_ao_asymm, work_matrices%hfxsr_hmat_asymm)
576
577 CALL get_qs_env(qs_env, dft_control=dft_control, matrix_s=matrix_s, &
578 blacs_env=blacs_env, dbcsr_dist=dbcsr_dist)
579 nspins = dft_control%nspins
580 CALL dbcsr_get_info(matrix_s(1)%matrix, nfullrows_total=nao)
581 CALL get_admm_env(admm_env, matrix_s_aux_fit=matrix_s_aux_fit)
582 dbcsr_template_hfx => matrix_s_aux_fit(1)%matrix
583 CALL dbcsr_get_info(dbcsr_template_hfx, nfullrows_total=nao_aux)
584
585 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
586 ALLOCATE (work_matrices%hfxsr_fm_ao_ao)
587 CALL cp_fm_create(work_matrices%hfxsr_fm_ao_ao, fm_struct)
588 CALL cp_fm_struct_release(fm_struct)
589
590 CALL get_admm_env(admm_env, sab_aux_fit=sab_hfx)
591 CALL dbcsr_allocate_matrix_set(work_matrices%hfxsr_rho_ao_symm, nspins)
592 CALL dbcsr_allocate_matrix_set(work_matrices%hfxsr_rho_ao_asymm, nspins)
593 DO ispin = 1, nspins
594 CALL dbcsr_init_p(work_matrices%hfxsr_rho_ao_symm(ispin)%matrix)
595 CALL tddfpt_dbcsr_create_by_dist(work_matrices%hfxsr_rho_ao_symm(ispin)%matrix, &
596 template=dbcsr_template_hfx, dbcsr_dist=dbcsr_dist, sab=sab_hfx)
597
598 CALL dbcsr_init_p(work_matrices%hfxsr_rho_ao_asymm(ispin)%matrix)
599 CALL dbcsr_create(work_matrices%hfxsr_rho_ao_asymm(ispin)%matrix, matrix_type=dbcsr_type_antisymmetric, &
600 template=work_matrices%hfxsr_rho_ao_symm(ispin)%matrix)
601 CALL dbcsr_complete_redistribute(work_matrices%hfxsr_rho_ao_symm(ispin)%matrix, &
602 work_matrices%hfxsr_rho_ao_asymm(ispin)%matrix)
603 END DO
604
605 CALL dbcsr_allocate_matrix_set(work_matrices%hfxsr_hmat_symm, nspins)
606 CALL dbcsr_allocate_matrix_set(work_matrices%hfxsr_hmat_asymm, nspins)
607 DO ispin = 1, nspins
608 CALL dbcsr_init_p(work_matrices%hfxsr_hmat_symm(ispin)%matrix)
609 CALL tddfpt_dbcsr_create_by_dist(work_matrices%hfxsr_hmat_symm(ispin)%matrix, &
610 template=dbcsr_template_hfx, dbcsr_dist=dbcsr_dist, sab=sab_hfx)
611
612 CALL dbcsr_init_p(work_matrices%hfxsr_hmat_asymm(ispin)%matrix)
613 CALL dbcsr_create(work_matrices%hfxsr_hmat_asymm(ispin)%matrix, matrix_type=dbcsr_type_antisymmetric, &
614 template=work_matrices%hfxsr_hmat_symm(ispin)%matrix)
615 CALL dbcsr_complete_redistribute(work_matrices%hfxsr_hmat_symm(ispin)%matrix, &
616 work_matrices%hfxsr_hmat_asymm(ispin)%matrix)
617 END DO
618
619 CALL timestop(handle)
620
621 END SUBROUTINE hfxsr_create_work_matrices
622
623! **************************************************************************************************
624!> \brief Allocate work matrices for sTDA kernel
625!> \param work_matrices work matrices (allocated on exit)
626!> \param gs_mos occupied and virtual molecular orbitals optimised for the ground state
627!> \param nstates number of excited states to converge
628!> \param qs_env Quickstep environment
629!> \param sub_env parallel group environment
630!> \par History
631!> * 04.2019 created from full kernel version [JHU]
632! **************************************************************************************************
633 SUBROUTINE stda_create_work_matrices(work_matrices, gs_mos, nstates, qs_env, sub_env)
634 TYPE(tddfpt_work_matrices), INTENT(out) :: work_matrices
635 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
636 INTENT(in) :: gs_mos
637 INTEGER, INTENT(in) :: nstates
638 TYPE(qs_environment_type), POINTER :: qs_env
639 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
640
641 CHARACTER(LEN=*), PARAMETER :: routinen = 'stda_create_work_matrices'
642
643 INTEGER :: handle, igroup, ispin, istate, nao, &
644 ngroups, nspins
645 INTEGER, DIMENSION(maxspins) :: nmo_occ, nmo_virt
646 TYPE(cp_blacs_env_type), POINTER :: blacs_env
647 TYPE(cp_fm_struct_p_type), DIMENSION(maxspins) :: fm_struct_evects
648 TYPE(cp_fm_struct_type), POINTER :: fm_struct
649 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
650 TYPE(mp_para_env_type), POINTER :: para_env
651
652 CALL timeset(routinen, handle)
653
654 NULLIFY (work_matrices%gamma_exchange, work_matrices%ctransformed)
655
656 nspins = SIZE(gs_mos)
657 CALL get_qs_env(qs_env, blacs_env=blacs_env, matrix_s=matrix_s)
658 CALL dbcsr_get_info(matrix_s(1)%matrix, nfullrows_total=nao)
659
660 DO ispin = 1, nspins
661 nmo_occ(ispin) = SIZE(gs_mos(ispin)%evals_occ)
662 nmo_virt(ispin) = SIZE(gs_mos(ispin)%evals_virt)
663 END DO
664
665 NULLIFY (fm_struct)
666 ALLOCATE (work_matrices%fm_pool_ao_mo_occ(nspins))
667 DO ispin = 1, nspins
668 NULLIFY (work_matrices%fm_pool_ao_mo_occ(ispin)%pool)
669 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nmo_occ(ispin), context=blacs_env)
670 CALL fm_pool_create(work_matrices%fm_pool_ao_mo_occ(ispin)%pool, fm_struct)
671 CALL cp_fm_struct_release(fm_struct)
672 END DO
673
674 ALLOCATE (work_matrices%S_C0_C0T(nspins))
675 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
676 DO ispin = 1, nspins
677 CALL cp_fm_create(work_matrices%S_C0_C0T(ispin), fm_struct)
678 END DO
679 CALL cp_fm_struct_release(fm_struct)
680
681 ALLOCATE (work_matrices%S_C0(nspins))
682 DO ispin = 1, nspins
683 CALL fm_pool_create_fm(work_matrices%fm_pool_ao_mo_occ(ispin)%pool, work_matrices%S_C0(ispin))
684
685 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, gs_mos(ispin)%mos_occ, work_matrices%S_C0(ispin), &
686 ncol=nmo_occ(ispin), alpha=1.0_dp, beta=0.0_dp)
687 CALL parallel_gemm('N', 'T', nao, nao, nmo_occ(ispin), 1.0_dp, work_matrices%S_C0(ispin), &
688 gs_mos(ispin)%mos_occ, 0.0_dp, work_matrices%S_C0_C0T(ispin))
689 END DO
690
691 DO ispin = 1, nspins
692 CALL cp_fm_struct_create(fm_struct_evects(ispin)%struct, nrow_global=nao, &
693 ncol_global=nmo_occ(ispin), context=sub_env%blacs_env)
694 END DO
695
696 IF (sub_env%is_split) THEN
697 ALLOCATE (work_matrices%evects_sub(nspins, nstates), work_matrices%Aop_evects_sub(nspins, nstates))
698
699 CALL blacs_env%get(para_env=para_env)
700 igroup = sub_env%group_distribution(para_env%mepos)
701 ngroups = sub_env%ngroups
702
703 DO istate = ngroups - igroup, nstates, ngroups
704 DO ispin = 1, nspins
705 CALL cp_fm_create(work_matrices%evects_sub(ispin, istate), fm_struct_evects(ispin)%struct)
706 CALL cp_fm_create(work_matrices%Aop_evects_sub(ispin, istate), fm_struct_evects(ispin)%struct)
707 END DO
708 END DO
709 END IF
710
711 ! sTDA specific work arrays
712 ALLOCATE (work_matrices%ctransformed(nspins))
713 DO ispin = 1, nspins
714 CALL cp_fm_create(work_matrices%ctransformed(ispin), fm_struct_evects(ispin)%struct)
715 END DO
716 NULLIFY (work_matrices%shalf)
717 CALL dbcsr_init_p(work_matrices%shalf)
718 CALL dbcsr_create(work_matrices%shalf, template=matrix_s(1)%matrix)
719 ! forces
720 ALLOCATE (work_matrices%S_eigenvalues(nao))
721 NULLIFY (fm_struct)
722 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
723 ALLOCATE (work_matrices%S_eigenvectors, work_matrices%slambda)
724 CALL cp_fm_create(work_matrices%S_eigenvectors, fm_struct)
725 CALL cp_fm_create(work_matrices%slambda, fm_struct)
726 CALL cp_fm_struct_release(fm_struct)
727
728 DO ispin = nspins, 1, -1
729 CALL cp_fm_struct_release(fm_struct_evects(ispin)%struct)
730 END DO
731
732 NULLIFY (work_matrices%rho_ao_orb_fm_sub)
733 NULLIFY (work_matrices%rho_ao_aux_fit_fm_sub, work_matrices%wfm_aux_orb_sub)
734 NULLIFY (work_matrices%rho_aux_fit_struct_sub)
735 NULLIFY (work_matrices%rho_orb_struct_sub)
736 NULLIFY (work_matrices%hfx_fm_ao_ao, work_matrices%hfx_rho_ao_symm, work_matrices%hfx_hmat_symm, &
737 work_matrices%hfx_rho_ao_asymm, work_matrices%hfx_hmat_asymm)
738 NULLIFY (work_matrices%hfxsr_fm_ao_ao, work_matrices%hfxsr_rho_ao_symm, work_matrices%hfxsr_hmat_symm, &
739 work_matrices%hfxsr_rho_ao_asymm, work_matrices%hfxsr_hmat_asymm)
740 NULLIFY (work_matrices%A_ia_rspace_sub, work_matrices%wpw_gspace_sub, &
741 work_matrices%wpw_rspace_sub)
742 NULLIFY (work_matrices%fxc_rspace_sub)
743 NULLIFY (work_matrices%A_ia_munu_sub)
744
745 NULLIFY (work_matrices%ewald_env)
746 NULLIFY (work_matrices%ewald_pw)
747
748 NULLIFY (work_matrices%hartree_local)
749 NULLIFY (work_matrices%local_rho_set)
750 NULLIFY (work_matrices%local_rho_set_admm)
751 NULLIFY (work_matrices%rho_xc_struct_sub)
752
753 CALL timestop(handle)
754
755 END SUBROUTINE stda_create_work_matrices
756
757! **************************************************************************************************
758!> \brief Release work matrices.
759!> \param work_matrices work matrices (destroyed on exit)
760!> \param sub_env parallel group environment
761!> \par History
762!> * 02.2017 created [Sergey Chulkov]
763! **************************************************************************************************
764 SUBROUTINE tddfpt_release_work_matrices(work_matrices, sub_env)
765 TYPE(tddfpt_work_matrices), INTENT(inout) :: work_matrices
766 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
767
768 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_release_work_matrices'
769
770 INTEGER :: handle, ispin
771 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
772
773 CALL timeset(routinen, handle)
774
775 ! HFX-related matrices
776 IF (ASSOCIATED(work_matrices%hfx_hmat_symm)) THEN
777 DO ispin = SIZE(work_matrices%hfx_hmat_symm), 1, -1
778 CALL dbcsr_deallocate_matrix(work_matrices%hfx_hmat_symm(ispin)%matrix)
779 END DO
780 DEALLOCATE (work_matrices%hfx_hmat_symm)
781 END IF
782
783 IF (ASSOCIATED(work_matrices%hfx_hmat_asymm)) THEN
784 DO ispin = SIZE(work_matrices%hfx_hmat_asymm), 1, -1
785 CALL dbcsr_deallocate_matrix(work_matrices%hfx_hmat_asymm(ispin)%matrix)
786 END DO
787 DEALLOCATE (work_matrices%hfx_hmat_asymm)
788 END IF
789
790 IF (ASSOCIATED(work_matrices%hfx_rho_ao_symm)) THEN
791 DO ispin = SIZE(work_matrices%hfx_rho_ao_symm), 1, -1
792 CALL dbcsr_deallocate_matrix(work_matrices%hfx_rho_ao_symm(ispin)%matrix)
793 END DO
794 DEALLOCATE (work_matrices%hfx_rho_ao_symm)
795 END IF
796
797 IF (ASSOCIATED(work_matrices%hfx_rho_ao_asymm)) THEN
798 DO ispin = SIZE(work_matrices%hfx_rho_ao_asymm), 1, -1
799 CALL dbcsr_deallocate_matrix(work_matrices%hfx_rho_ao_asymm(ispin)%matrix)
800 END DO
801 DEALLOCATE (work_matrices%hfx_rho_ao_asymm)
802 END IF
803
804 IF (ASSOCIATED(work_matrices%hfx_fm_ao_ao)) THEN
805 CALL cp_fm_release(work_matrices%hfx_fm_ao_ao)
806 DEALLOCATE (work_matrices%hfx_fm_ao_ao)
807 END IF
808
809 ! HFXSR-related matrices
810 IF (ASSOCIATED(work_matrices%hfxsr_hmat_symm)) THEN
811 DO ispin = SIZE(work_matrices%hfxsr_hmat_symm), 1, -1
812 CALL dbcsr_deallocate_matrix(work_matrices%hfxsr_hmat_symm(ispin)%matrix)
813 END DO
814 DEALLOCATE (work_matrices%hfxsr_hmat_symm)
815 END IF
816
817 IF (ASSOCIATED(work_matrices%hfxsr_hmat_asymm)) THEN
818 DO ispin = SIZE(work_matrices%hfxsr_hmat_asymm), 1, -1
819 CALL dbcsr_deallocate_matrix(work_matrices%hfxsr_hmat_asymm(ispin)%matrix)
820 END DO
821 DEALLOCATE (work_matrices%hfxsr_hmat_asymm)
822 END IF
823
824 IF (ASSOCIATED(work_matrices%hfxsr_rho_ao_symm)) THEN
825 DO ispin = SIZE(work_matrices%hfxsr_rho_ao_symm), 1, -1
826 CALL dbcsr_deallocate_matrix(work_matrices%hfxsr_rho_ao_symm(ispin)%matrix)
827 END DO
828 DEALLOCATE (work_matrices%hfxsr_rho_ao_symm)
829 END IF
830
831 IF (ASSOCIATED(work_matrices%hfxsr_rho_ao_asymm)) THEN
832 DO ispin = SIZE(work_matrices%hfxsr_rho_ao_asymm), 1, -1
833 CALL dbcsr_deallocate_matrix(work_matrices%hfxsr_rho_ao_asymm(ispin)%matrix)
834 END DO
835 DEALLOCATE (work_matrices%hfxsr_rho_ao_asymm)
836 END IF
837
838 IF (ASSOCIATED(work_matrices%hfxsr_fm_ao_ao)) THEN
839 CALL cp_fm_release(work_matrices%hfxsr_fm_ao_ao)
840 DEALLOCATE (work_matrices%hfxsr_fm_ao_ao)
841 END IF
842
843 ! real-space and reciprocal-space grids
844 IF (ASSOCIATED(sub_env%pw_env)) THEN
845 CALL pw_env_get(sub_env%pw_env, auxbas_pw_pool=auxbas_pw_pool)
846 DO ispin = SIZE(work_matrices%wpw_rspace_sub), 1, -1
847 CALL auxbas_pw_pool%give_back_pw(work_matrices%wpw_rspace_sub(ispin))
848 CALL auxbas_pw_pool%give_back_pw(work_matrices%wpw_tau_rspace_sub(ispin))
849 CALL auxbas_pw_pool%give_back_pw(work_matrices%wpw_gspace_sub(ispin))
850 CALL auxbas_pw_pool%give_back_pw(work_matrices%A_ia_rspace_sub(ispin))
851 END DO
852 DEALLOCATE (work_matrices%A_ia_rspace_sub, work_matrices%wpw_gspace_sub, &
853 work_matrices%wpw_rspace_sub, work_matrices%wpw_tau_rspace_sub)
854 IF (ASSOCIATED(work_matrices%fxc_rspace_sub)) THEN
855 DO ispin = SIZE(work_matrices%fxc_rspace_sub), 1, -1
856 CALL auxbas_pw_pool%give_back_pw(work_matrices%fxc_rspace_sub(ispin))
857 END DO
858 DEALLOCATE (work_matrices%fxc_rspace_sub)
859 END IF
860 END IF
861
862 IF (ASSOCIATED(work_matrices%rho_aux_fit_struct_sub)) THEN
863 CALL qs_rho_release(work_matrices%rho_aux_fit_struct_sub)
864 DEALLOCATE (work_matrices%rho_aux_fit_struct_sub)
865 END IF
866 IF (ASSOCIATED(work_matrices%rho_orb_struct_sub)) THEN
867 CALL qs_rho_release(work_matrices%rho_orb_struct_sub)
868 DEALLOCATE (work_matrices%rho_orb_struct_sub)
869 END IF
870
871 IF (ASSOCIATED(work_matrices%A_ia_munu_sub)) THEN
872 DO ispin = SIZE(work_matrices%A_ia_munu_sub), 1, -1
873 CALL dbcsr_deallocate_matrix(work_matrices%A_ia_munu_sub(ispin)%matrix)
874 END DO
875 DEALLOCATE (work_matrices%A_ia_munu_sub)
876 END IF
877
878 IF (ASSOCIATED(work_matrices%wfm_aux_orb_sub)) THEN
879 CALL cp_fm_release(work_matrices%wfm_aux_orb_sub)
880 DEALLOCATE (work_matrices%wfm_aux_orb_sub)
881 NULLIFY (work_matrices%wfm_aux_orb_sub)
882 END IF
883 IF (ASSOCIATED(work_matrices%rho_ao_aux_fit_fm_sub)) THEN
884 CALL cp_fm_release(work_matrices%rho_ao_aux_fit_fm_sub)
885 DEALLOCATE (work_matrices%rho_ao_aux_fit_fm_sub)
886 NULLIFY (work_matrices%rho_ao_aux_fit_fm_sub)
887 END IF
888 IF (ASSOCIATED(work_matrices%rho_ao_orb_fm_sub)) THEN
889 CALL cp_fm_release(work_matrices%rho_ao_orb_fm_sub)
890 DEALLOCATE (work_matrices%rho_ao_orb_fm_sub)
891 NULLIFY (work_matrices%rho_ao_orb_fm_sub)
892 END IF
893
894 CALL cp_fm_release(work_matrices%Aop_evects_sub)
895 CALL cp_fm_release(work_matrices%evects_sub)
896
897 CALL cp_fm_release(work_matrices%S_C0)
898 CALL cp_fm_release(work_matrices%S_C0_C0T)
899
900 DO ispin = SIZE(work_matrices%fm_pool_ao_mo_occ), 1, -1
901 CALL fm_pool_release(work_matrices%fm_pool_ao_mo_occ(ispin)%pool)
902 END DO
903 DEALLOCATE (work_matrices%fm_pool_ao_mo_occ)
904
905 ! sTDA
906 IF (ASSOCIATED(work_matrices%gamma_exchange)) THEN
907 CALL dbcsr_deallocate_matrix_set(work_matrices%gamma_exchange)
908 NULLIFY (work_matrices%gamma_exchange)
909 END IF
910 IF (ASSOCIATED(work_matrices%ctransformed)) THEN
911 CALL cp_fm_release(work_matrices%ctransformed)
912 NULLIFY (work_matrices%ctransformed)
913 END IF
914 CALL dbcsr_release_p(work_matrices%shalf)
915 !
916 IF (ASSOCIATED(work_matrices%S_eigenvectors)) THEN
917 CALL cp_fm_release(work_matrices%S_eigenvectors)
918 DEALLOCATE (work_matrices%S_eigenvectors)
919 END IF
920 IF (ASSOCIATED(work_matrices%slambda)) THEN
921 CALL cp_fm_release(work_matrices%slambda)
922 DEALLOCATE (work_matrices%slambda)
923 END IF
924 IF (ASSOCIATED(work_matrices%S_eigenvalues)) &
925 DEALLOCATE (work_matrices%S_eigenvalues)
926 ! Ewald
927 IF (ASSOCIATED(work_matrices%ewald_env)) THEN
928 CALL ewald_env_release(work_matrices%ewald_env)
929 DEALLOCATE (work_matrices%ewald_env)
930 END IF
931 IF (ASSOCIATED(work_matrices%ewald_pw)) THEN
932 CALL ewald_pw_release(work_matrices%ewald_pw)
933 DEALLOCATE (work_matrices%ewald_pw)
934 END IF
935 ! GAPW
936 IF (ASSOCIATED(work_matrices%local_rho_set)) THEN
937 CALL local_rho_set_release(work_matrices%local_rho_set)
938 END IF
939 IF (ASSOCIATED(work_matrices%local_rho_set_admm)) THEN
940 CALL local_rho_set_release(work_matrices%local_rho_set_admm)
941 END IF
942 IF (ASSOCIATED(work_matrices%hartree_local)) THEN
943 CALL hartree_local_release(work_matrices%hartree_local)
944 END IF
945 ! GAPW_XC
946 IF (ASSOCIATED(work_matrices%rho_xc_struct_sub)) THEN
947 CALL qs_rho_release(work_matrices%rho_xc_struct_sub)
948 DEALLOCATE (work_matrices%rho_xc_struct_sub)
949 END IF
950
951 CALL timestop(handle)
952
953 END SUBROUTINE tddfpt_release_work_matrices
954
955END MODULE qs_tddfpt2_types
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:81
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition admm_types.F:593
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.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_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_fm_pool_types
pool for for elements that are retained and released
Definition cp_fm_pool_types.F:14
cp_fm_pool_types::fm_pool_create_fm
subroutine, public fm_pool_create_fm(pool, element, name)
returns an element, allocating it if none is in the pool
Definition cp_fm_pool_types.F:185
cp_fm_pool_types::fm_pool_create
subroutine, public fm_pool_create(pool, el_struct)
creates a pool of elements
Definition cp_fm_pool_types.F:100
cp_fm_pool_types::fm_pool_release
subroutine, public fm_pool_release(pool)
releases the given pool (see cp2k/doc/ReferenceCounting.html)
Definition cp_fm_pool_types.F:156
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
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
ewald_environment_types
Definition ewald_environment_types.F:14
ewald_environment_types::ewald_env_release
subroutine, public ewald_env_release(ewald_env)
releases the given ewald_env (see doc/ReferenceCounting.html)
Definition ewald_environment_types.F:238
ewald_pw_types
pw_types
Definition ewald_pw_types.F:12
ewald_pw_types::ewald_pw_release
subroutine, public ewald_pw_release(ewald_pw)
releases the memory used by the ewald_pw
Definition ewald_pw_types.F:103
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::init_coulomb_local
subroutine, public init_coulomb_local(hartree_local, natom)
...
Definition hartree_local_methods.F:68
hartree_local_types
Definition hartree_local_types.F:8
hartree_local_types::hartree_local_release
subroutine, public hartree_local_release(hartree_local)
...
Definition hartree_local_types.F:142
hartree_local_types::hartree_local_create
subroutine, public hartree_local_create(hartree_local)
...
Definition hartree_local_types.F:128
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
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_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_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_local_rho_types::local_rho_set_create
subroutine, public local_rho_set_create(local_rho_set)
...
Definition qs_local_rho_types.F:194
qs_local_rho_types::local_rho_set_release
subroutine, public local_rho_set_release(local_rho_set)
...
Definition qs_local_rho_types.F:213
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_rho0_ggrid
Definition qs_rho0_ggrid.F:8
qs_rho0_ggrid::rho0_s_grid_create
subroutine, public rho0_s_grid_create(pw_env, rho0_mpole)
...
Definition qs_rho0_ggrid.F:260
qs_rho0_methods
Definition qs_rho0_methods.F:9
qs_rho0_methods::init_rho0
subroutine, public init_rho0(local_rho_set, qs_env, gapw_control, zcore)
...
Definition qs_rho0_methods.F:348
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::allocate_rho_atom_internals
subroutine, public allocate_rho_atom_internals(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:916
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_rebuild
subroutine, public qs_rho_rebuild(rho, qs_env, rebuild_ao, rebuild_grids, admm, pw_env_external)
rebuilds rho (if necessary allocating and initializing it)
Definition qs_rho_methods.F:96
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_set
subroutine, public qs_rho_set(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)
...
Definition qs_rho_types.F:308
qs_rho_types::qs_rho_create
subroutine, public qs_rho_create(rho)
Allocates a new instance of rho.
Definition qs_rho_types.F:99
qs_rho_types::qs_rho_release
subroutine, public qs_rho_release(rho_struct)
releases a rho_struct by decreasing the reference count by one and deallocating if it reaches 0 (to b...
Definition qs_rho_types.F:113
qs_tddfpt2_subgroups
Definition qs_tddfpt2_subgroups.F:8
qs_tddfpt2_subgroups::tddfpt_dbcsr_create_by_dist
subroutine, public tddfpt_dbcsr_create_by_dist(matrix, template, dbcsr_dist, sab)
Create a DBCSR matrix based on a template matrix, distribution object, and the list of neighbours.
Definition qs_tddfpt2_subgroups.F:741
qs_tddfpt2_types
Definition qs_tddfpt2_types.F:8
qs_tddfpt2_types::hfxsr_create_work_matrices
subroutine, public hfxsr_create_work_matrices(work_matrices, qs_env, admm_env)
Allocate work matrices for hfxsr.
Definition qs_tddfpt2_types.F:555
qs_tddfpt2_types::tddfpt_release_work_matrices
subroutine, public tddfpt_release_work_matrices(work_matrices, sub_env)
Release work matrices.
Definition qs_tddfpt2_types.F:765
qs_tddfpt2_types::stda_create_work_matrices
subroutine, public stda_create_work_matrices(work_matrices, gs_mos, nstates, qs_env, sub_env)
Allocate work matrices for sTDA kernel.
Definition qs_tddfpt2_types.F:634
qs_tddfpt2_types::tddfpt_create_work_matrices
subroutine, public tddfpt_create_work_matrices(work_matrices, gs_mos, nstates, do_hfx, do_admm, do_hfxlr, do_exck, qs_env, sub_env)
Allocate work matrices for full kernel.
Definition qs_tddfpt2_types.F:224
admm_types::admm_type
stores some data used in wavefunction fitting
Definition admm_types.F:120
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:559
cp_fm_pool_types::cp_fm_pool_p_type
to create arrays of pools
Definition cp_fm_pool_types.F:70
cp_fm_struct::cp_fm_struct_p_type
Definition cp_fm_struct.F:93
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
ewald_environment_types::ewald_environment_type
to build arrays of pointers
Definition ewald_environment_types.F:55
ewald_pw_types::ewald_pw_type
Definition ewald_pw_types.F:64
hartree_local_types::hartree_local_type
Definition hartree_local_types.F:34
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_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:43
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_tddfpt2_subgroups::tddfpt_subgroup_env_type
Parallel (sub)group environment.
Definition qs_tddfpt2_subgroups.F:102
qs_tddfpt2_types::tddfpt_ground_state_mos
Ground state molecular orbitals.
Definition qs_tddfpt2_types.F:86
qs_tddfpt2_types::tddfpt_work_matrices
Set of temporary ("work") matrices.
Definition qs_tddfpt2_types.F:110