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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 2000-2026 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_api, ONLY: &
15 dbcsr_complete_redistribute, dbcsr_create, dbcsr_deallocate_matrix, &
16 dbcsr_distribution_type, dbcsr_get_info, dbcsr_init_p, dbcsr_p_type, dbcsr_release_p, &
17 dbcsr_type, dbcsr_type_antisymmetric
18 USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,&
19 dbcsr_allocate_matrix_set,&
20 dbcsr_deallocate_matrix_set
21 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
22 fm_pool_create,&
23 fm_pool_release
24 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
25 cp_fm_struct_p_type,&
26 cp_fm_struct_release,&
27 cp_fm_struct_type
28 USE cp_fm_types, ONLY: cp_fm_create,&
29 cp_fm_release,&
30 cp_fm_type
31 USE ewald_environment_types, ONLY: ewald_env_release,&
32 ewald_environment_type
33 USE ewald_pw_types, ONLY: ewald_pw_release,&
34 ewald_pw_type
35 USE hartree_local_methods, ONLY: init_coulomb_local
36 USE hartree_local_types, ONLY: hartree_local_create,&
37 hartree_local_release,&
38 hartree_local_type
39 USE kinds, ONLY: dp
40 USE message_passing, ONLY: mp_para_env_type
41 USE parallel_gemm_api, ONLY: parallel_gemm
42 USE pw_env_types, ONLY: pw_env_get
43 USE pw_pool_types, ONLY: pw_pool_type
44 USE pw_types, ONLY: pw_c1d_gs_type,&
45 pw_r3d_rs_type
46 USE qs_environment_types, ONLY: get_qs_env,&
47 qs_environment_type
48 USE qs_kind_types, ONLY: qs_kind_type
49 USE qs_local_rho_types, ONLY: local_rho_set_create,&
50 local_rho_set_release,&
51 local_rho_type
52 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
53 USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
54 USE qs_rho0_methods, ONLY: init_rho0
55 USE qs_rho_atom_methods, ONLY: allocate_rho_atom_internals
56 USE qs_rho_methods, ONLY: qs_rho_rebuild
57 USE qs_rho_types, ONLY: qs_rho_create,&
58 qs_rho_release,&
59 qs_rho_set,&
60 qs_rho_type
61 USE qs_tddfpt2_subgroups, ONLY: tddfpt_dbcsr_create_by_dist,&
62 tddfpt_subgroup_env_type
63#include "./base/base_uses.f90"
64
65 IMPLICIT NONE
66
67 PRIVATE
68
69 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_types'
70
71 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .false.
72 ! number of first derivative components (3: d/dx, d/dy, d/dz)
73 INTEGER, PARAMETER, PRIVATE :: nderivs = 3
74 INTEGER, PARAMETER, PRIVATE :: maxspins = 2
75
76 PUBLIC :: tddfpt_ground_state_mos, tddfpt_work_matrices
77 PUBLIC :: tddfpt_create_work_matrices, stda_create_work_matrices, tddfpt_release_work_matrices
78 PUBLIC :: hfxsr_create_work_matrices
79
80! **************************************************************************************************
81!> \brief Ground state molecular orbitals.
82!> \par History
83!> * 06.2016 created [Sergey Chulkov]
84! **************************************************************************************************
85 TYPE tddfpt_ground_state_mos
86 !> occupied MOs stored in a matrix form [nao x nmo_occ]
87 TYPE(cp_fm_type), POINTER :: mos_occ => null()
88 !> virtual MOs stored in a matrix form [nao x nmo_virt]
89 TYPE(cp_fm_type), POINTER :: mos_virt => null()
90 !> negated occupied orbital energy matrix [nmo_occ x nmo_occ]: - mos_occ^T * KS * mos_occ .
91 !> Allocated when orbital energy correction is in use, otherwise it is just a diagonal
92 !> matrix with 'evals_occ' on its diagonal
93 TYPE(cp_fm_type), POINTER :: evals_occ_matrix => null()
94 !> (non-corrected) occupied orbital energies
95 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals_occ
96 !> (non-corrected) virtual orbital energies
97 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals_virt
98 !> phase of occupied MOs; +1.0 -- positive, -1.0 -- negative;
99 !> it is mainly needed to make the restart file transferable
100 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: phases_occ
101 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: phases_virt
102 !> number of occupied orbitals
103 INTEGER :: nmo_occ = -1
104 !> number of active occupied orbitals
105 INTEGER :: nmo_active = -1
106 !> indexing of active orbitals
107 INTEGER, ALLOCATABLE, DIMENSION(:) :: index_active
108 !> active occupied MOs stored in a matrix form [nao x nmo_active]
109 TYPE(cp_fm_type), POINTER :: mos_active => null()
110 END TYPE tddfpt_ground_state_mos
111
112! **************************************************************************************************
113!> \brief Set of temporary ("work") matrices.
114!> \par History
115!> * 01.2017 created [Sergey Chulkov]
116! **************************************************************************************************
117 TYPE tddfpt_work_matrices
118 !
119 ! *** globally distributed dense matrices ***
120 !
121 !> pool of dense [nao x nmo_active(spin)] matrices;
122 !> used mainly to dynamically expand the list of trial vectors
123 TYPE(cp_fm_pool_p_type), ALLOCATABLE, DIMENSION(:) :: fm_pool_ao_mo_active
124 !> S * mos_occ(spin)
125 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: s_c0
126 !> S * \rho_0(spin)
127 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: s_c0_c0t
128 !
129 ! *** dense matrices distributed across parallel (sub)groups ***
130 !
131 !> evects_sub(1:nspins, 1:nstates): a copy of the last 'nstates' trial vectors distributed
132 !> across parallel (sub)groups. Here 'nstates' is the number of requested excited states which
133 !> is typically much smaller than the total number of Krylov's vectors. Allocated only if
134 !> the number of parallel groups > 1, otherwise we use the original globally distributed vectors.
135 !> evects_sub(spin, state) == null() means that the trial vector is assigned to a different (sub)group
136 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: evects_sub
137 !> action of TDDFPT operator on trial vectors distributed across parallel (sub)groups
138 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: aop_evects_sub
139 !> electron density expressed in terms of atomic orbitals using primary basis set
140 TYPE(cp_fm_type), POINTER :: rho_ao_orb_fm_sub => null()
141 !
142 ! NOTE: we do not need the next 2 matrices in case of a sparse matrix 'tddfpt_subgroup_env_type%admm_A'
143 !
144 !> electron density expressed in terms of atomic orbitals using auxiliary basis set;
145 !> can be seen as a group-specific version of the matrix 'admm_type%work_aux_aux'
146 TYPE(cp_fm_type), POINTER :: rho_ao_aux_fit_fm_sub => null()
147 !> group-specific version of the matrix 'admm_type%work_aux_orb' with shape [nao_aux x nao]
148 TYPE(cp_fm_type), POINTER :: wfm_aux_orb_sub => null()
149 !
150 ! *** sparse matrices distributed across parallel (sub)groups ***
151 !
152 !> sparse matrix with shape [nao x nao] distributed across subgroups;
153 !> Aop_evects_sub(spin,:) = A_ia_munu_sub(spin) * mos_active(spin)
154 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: a_ia_munu_sub => null()
155 !
156 ! *** structures to store electron densities distributed across parallel (sub)groups ***
157 !
158 !> electron density in terms of primary basis set
159 TYPE(qs_rho_type), POINTER :: rho_orb_struct_sub => null()
160 !> electron density for XC in GAPW_XC
161 TYPE(qs_rho_type), POINTER :: rho_xc_struct_sub => null()
162 !> electron density in terms of auxiliary basis set
163 TYPE(qs_rho_type), POINTER :: rho_aux_fit_struct_sub => null()
164 !> group-specific copy of a Coulomb/xc-potential on a real-space grid
165 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: a_ia_rspace_sub => null()
166 !> group-specific copy of a reciprocal-space grid
167 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: wpw_gspace_sub => null()
168 !> group-specific copy of a real-space grid
169 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: wpw_rspace_sub => null()
170 !
171 ! *** real space pw grid to hold fxc kernel <> A_ia_rspace_sub ***
172 !
173 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rspace_sub => null()
174 !
175 ! *** globally distributed matrices required to compute exact exchange terms ***
176 !
177 !> globally distributed version of the matrix 'rho_ao_orb_fm_sub' to store the electron density
178 TYPE(cp_fm_type), POINTER :: hfx_fm_ao_ao => null()
179 !> sparse matrix to store the electron density in terms of auxiliary (ADMM calculation)
180 !> or primary (regular calculation) basis set
181 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: hfx_rho_ao_symm => null(), hfx_rho_ao_asymm => null()
182 !> exact exchange expressed in terms of auxiliary or primary basis set
183 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: hfx_hmat_symm => null(), hfx_hmat_asymm => null()
184 !> SR exact exchage matrices
185 TYPE(cp_fm_type), POINTER :: hfxsr_fm_ao_ao => null()
186 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: hfxsr_rho_ao_symm => null(), hfxsr_rho_ao_asymm => null()
187 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: hfxsr_hmat_symm => null(), hfxsr_hmat_asymm => null()
188 !
189 ! *** matrices required for sTDA kernel, all matrices are within subgroups
190 !
191 ! Short-range gamma exchange matrix
192 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: gamma_exchange => null()
193 !Lowdin MO coefficients: NAO*NOCC
194 TYPE(cp_fm_type), DIMENSION(:), POINTER :: ctransformed => null()
195 !S^1/2
196 TYPE(dbcsr_type), POINTER :: shalf => null()
197 !Eigenvalues/eigenvectors of the overlap matrix, used in sTDA forces (Lowdin derivatives)
198 REAL(kind=dp), DIMENSION(:), POINTER :: s_eigenvalues => null()
199 TYPE(cp_fm_type), POINTER :: s_eigenvectors => null()
200 TYPE(cp_fm_type), POINTER :: slambda => null()
201 !Ewald environments
202 TYPE(ewald_environment_type), POINTER :: ewald_env => null()
203 TYPE(ewald_pw_type), POINTER :: ewald_pw => null()
204 !> GAPW local atomic grids
205 TYPE(hartree_local_type), POINTER :: hartree_local => null()
206 TYPE(local_rho_type), POINTER :: local_rho_set => null()
207 TYPE(local_rho_type), POINTER :: local_rho_set_admm => null()
208 END TYPE tddfpt_work_matrices
209
210CONTAINS
211
212! **************************************************************************************************
213!> \brief Allocate work matrices for full kernel
214!> \param work_matrices work matrices (allocated on exit)
215!> \param gs_mos occupied and virtual molecular orbitals optimised for the ground state
216!> \param nstates number of excited states to converge
217!> \param do_hfx flag that requested to allocate work matrices required for computation
218!> of exact-exchange terms
219!> \param do_admm ...
220!> \param do_hfxlr ...
221!> \param do_exck ...
222!> \param do_sf ...
223!> \param qs_env Quickstep environment
224!> \param sub_env parallel group environment
225!> \par History
226!> * 02.2017 created [Sergey Chulkov]
227! **************************************************************************************************
228 SUBROUTINE tddfpt_create_work_matrices(work_matrices, gs_mos, nstates, do_hfx, do_admm, &
229 do_hfxlr, do_exck, do_sf, qs_env, sub_env)
230 TYPE(tddfpt_work_matrices), INTENT(out) :: work_matrices
231 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
232 INTENT(in) :: gs_mos
233 INTEGER, INTENT(in) :: nstates
234 LOGICAL, INTENT(in) :: do_hfx, do_admm, do_hfxlr, do_exck, do_sf
235 TYPE(qs_environment_type), POINTER :: qs_env
236 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
237
238 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_create_work_matrices'
239
240 INTEGER :: evecs_dim, handle, igroup, ispin, &
241 istate, nao, nao_aux, natom, ngroups, &
242 nspins
243 INTEGER, DIMENSION(maxspins) :: nactive, nmo_occ, nmo_virt
244 TYPE(admm_type), POINTER :: admm_env
245 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
246 TYPE(cp_blacs_env_type), POINTER :: blacs_env
247 TYPE(cp_fm_struct_p_type), DIMENSION(maxspins) :: fm_struct_evects
248 TYPE(cp_fm_struct_type), POINTER :: fm_struct
249 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
250 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_s_aux_fit, rho_ia_ao, &
251 rho_xc_ao
252 TYPE(dbcsr_type), POINTER :: dbcsr_template_hfx
253 TYPE(dft_control_type), POINTER :: dft_control
254 TYPE(mp_para_env_type), POINTER :: para_env
255 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
256 POINTER :: sab_hfx
257 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
258 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
259
260 CALL timeset(routinen, handle)
261
262 ! sTDA
263 NULLIFY (work_matrices%shalf)
264 NULLIFY (work_matrices%ewald_env)
265 NULLIFY (work_matrices%ewald_pw)
266 NULLIFY (work_matrices%gamma_exchange)
267 NULLIFY (work_matrices%ctransformed)
268 NULLIFY (work_matrices%S_eigenvalues)
269 NULLIFY (work_matrices%S_eigenvectors)
270 NULLIFY (work_matrices%slambda)
271
272 ! GAPW
273 NULLIFY (work_matrices%hartree_local)
274 NULLIFY (work_matrices%local_rho_set)
275 NULLIFY (work_matrices%local_rho_set_admm)
276
277 ! EXCK
278 NULLIFY (work_matrices%rho_xc_struct_sub)
279
280 nspins = SIZE(gs_mos)
281 IF (do_sf) THEN
282 evecs_dim = 1
283 ELSE
284 evecs_dim = nspins
285 END IF
286 CALL get_qs_env(qs_env, blacs_env=blacs_env, matrix_s=matrix_s)
287 CALL dbcsr_get_info(matrix_s(1)%matrix, nfullrows_total=nao)
288
289 DO ispin = 1, nspins
290 nactive(ispin) = gs_mos(ispin)%nmo_active
291 nmo_occ(ispin) = gs_mos(ispin)%nmo_occ
292 nmo_virt(ispin) = SIZE(gs_mos(ispin)%evals_virt)
293 END DO
294
295 IF (do_admm) THEN
296 cpassert(do_hfx)
297 cpassert(ASSOCIATED(sub_env%admm_A))
298 CALL get_admm_env(qs_env%admm_env, matrix_s_aux_fit=matrix_s_aux_fit)
299 CALL dbcsr_get_info(matrix_s_aux_fit(1)%matrix, nfullrows_total=nao_aux)
300 END IF
301
302 NULLIFY (fm_struct)
303 ALLOCATE (work_matrices%fm_pool_ao_mo_active(nspins))
304 DO ispin = 1, nspins
305 NULLIFY (work_matrices%fm_pool_ao_mo_active(ispin)%pool)
306 CALL cp_fm_struct_create(fm_struct, template_fmstruct=gs_mos(ispin)%mos_active%matrix_struct, context=blacs_env)
307 CALL fm_pool_create(work_matrices%fm_pool_ao_mo_active(ispin)%pool, fm_struct)
308 CALL cp_fm_struct_release(fm_struct)
309 END DO
310
311 ALLOCATE (work_matrices%S_C0_C0T(nspins))
312 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
313 DO ispin = 1, nspins
314 CALL cp_fm_create(work_matrices%S_C0_C0T(ispin), fm_struct)
315 END DO
316 CALL cp_fm_struct_release(fm_struct)
317
318 ALLOCATE (work_matrices%S_C0(nspins))
319 DO ispin = 1, nspins
320 CALL cp_fm_struct_create(fm_struct, template_fmstruct=gs_mos(ispin)%mos_occ%matrix_struct, context=blacs_env)
321 CALL cp_fm_create(work_matrices%S_C0(ispin), fm_struct)
322 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, gs_mos(ispin)%mos_occ, work_matrices%S_C0(ispin), &
323 ncol=nmo_occ(ispin), alpha=1.0_dp, beta=0.0_dp)
324 CALL parallel_gemm('N', 'T', nao, nao, nmo_occ(ispin), 1.0_dp, work_matrices%S_C0(ispin), &
325 gs_mos(ispin)%mos_occ, 0.0_dp, work_matrices%S_C0_C0T(ispin))
326 CALL cp_fm_struct_release(fm_struct)
327 END DO
328
329 IF (sub_env%is_split) THEN
330 DO ispin = 1, evecs_dim
331 CALL cp_fm_struct_create(fm_struct_evects(ispin)%struct, template_fmstruct=gs_mos(ispin)%mos_active%matrix_struct, &
332 context=sub_env%blacs_env)
333 END DO
334
335 ALLOCATE (work_matrices%evects_sub(evecs_dim, nstates), work_matrices%Aop_evects_sub(evecs_dim, nstates))
336
337 CALL blacs_env%get(para_env=para_env)
338 igroup = sub_env%group_distribution(para_env%mepos)
339 ngroups = sub_env%ngroups
340
341 DO istate = ngroups - igroup, nstates, ngroups
342 DO ispin = 1, evecs_dim
343 CALL cp_fm_create(work_matrices%evects_sub(ispin, istate), fm_struct_evects(ispin)%struct)
344 CALL cp_fm_create(work_matrices%Aop_evects_sub(ispin, istate), fm_struct_evects(ispin)%struct)
345 END DO
346 END DO
347
348 DO ispin = evecs_dim, 1, -1
349 CALL cp_fm_struct_release(fm_struct_evects(ispin)%struct)
350 END DO
351 END IF
352
353 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=sub_env%blacs_env)
354 ALLOCATE (work_matrices%rho_ao_orb_fm_sub)
355 CALL cp_fm_create(work_matrices%rho_ao_orb_fm_sub, fm_struct)
356 CALL cp_fm_struct_release(fm_struct)
357
358 NULLIFY (work_matrices%rho_ao_aux_fit_fm_sub, work_matrices%wfm_aux_orb_sub)
359 IF (do_admm) THEN
360 CALL cp_fm_struct_create(fm_struct, nrow_global=nao_aux, ncol_global=nao_aux, context=sub_env%blacs_env)
361 ALLOCATE (work_matrices%rho_ao_aux_fit_fm_sub)
362 CALL cp_fm_create(work_matrices%rho_ao_aux_fit_fm_sub, fm_struct)
363 CALL cp_fm_struct_release(fm_struct)
364
365 CALL cp_fm_struct_create(fm_struct, nrow_global=nao_aux, ncol_global=nao, context=sub_env%blacs_env)
366 ALLOCATE (work_matrices%wfm_aux_orb_sub)
367 CALL cp_fm_create(work_matrices%wfm_aux_orb_sub, fm_struct)
368 CALL cp_fm_struct_release(fm_struct)
369 END IF
370
371 ! group-specific dbcsr matrices
372 NULLIFY (work_matrices%A_ia_munu_sub)
373 CALL dbcsr_allocate_matrix_set(work_matrices%A_ia_munu_sub, evecs_dim)
374 DO ispin = 1, evecs_dim
375 CALL dbcsr_init_p(work_matrices%A_ia_munu_sub(ispin)%matrix)
376 CALL tddfpt_dbcsr_create_by_dist(work_matrices%A_ia_munu_sub(ispin)%matrix, template=matrix_s(1)%matrix, &
377 dbcsr_dist=sub_env%dbcsr_dist, sab=sub_env%sab_orb)
378 END DO
379
380 ! group-specific response density
381 NULLIFY (rho_ia_ao)
382 CALL dbcsr_allocate_matrix_set(rho_ia_ao, nspins)
383 DO ispin = 1, nspins
384 CALL dbcsr_init_p(rho_ia_ao(ispin)%matrix)
385 CALL tddfpt_dbcsr_create_by_dist(rho_ia_ao(ispin)%matrix, template=matrix_s(1)%matrix, &
386 dbcsr_dist=sub_env%dbcsr_dist, sab=sub_env%sab_orb)
387 END DO
388
389 NULLIFY (work_matrices%rho_orb_struct_sub)
390 ALLOCATE (work_matrices%rho_orb_struct_sub)
391 CALL qs_rho_create(work_matrices%rho_orb_struct_sub)
392 CALL qs_rho_set(work_matrices%rho_orb_struct_sub, rho_ao=rho_ia_ao)
393 CALL qs_rho_rebuild(work_matrices%rho_orb_struct_sub, qs_env, rebuild_ao=.false., &
394 rebuild_grids=.true., pw_env_external=sub_env%pw_env)
395 CALL get_qs_env(qs_env, dft_control=dft_control)
396 IF (dft_control%qs_control%gapw_xc) THEN
397 NULLIFY (rho_xc_ao)
398 CALL dbcsr_allocate_matrix_set(rho_xc_ao, nspins)
399 DO ispin = 1, nspins
400 CALL dbcsr_init_p(rho_xc_ao(ispin)%matrix)
401 CALL tddfpt_dbcsr_create_by_dist(rho_xc_ao(ispin)%matrix, template=matrix_s(1)%matrix, &
402 dbcsr_dist=sub_env%dbcsr_dist, sab=sub_env%sab_orb)
403 END DO
404 NULLIFY (work_matrices%rho_xc_struct_sub)
405 ALLOCATE (work_matrices%rho_xc_struct_sub)
406 CALL qs_rho_create(work_matrices%rho_xc_struct_sub)
407 CALL qs_rho_set(work_matrices%rho_xc_struct_sub, rho_ao=rho_xc_ao)
408 CALL qs_rho_rebuild(work_matrices%rho_xc_struct_sub, qs_env, rebuild_ao=.false., &
409 rebuild_grids=.true., pw_env_external=sub_env%pw_env)
410 END IF
411
412 NULLIFY (work_matrices%rho_aux_fit_struct_sub)
413 IF (do_admm) THEN
414 NULLIFY (rho_ia_ao)
415 CALL dbcsr_allocate_matrix_set(rho_ia_ao, nspins)
416 DO ispin = 1, nspins
417 CALL dbcsr_init_p(rho_ia_ao(ispin)%matrix)
418 CALL tddfpt_dbcsr_create_by_dist(rho_ia_ao(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix, &
419 dbcsr_dist=sub_env%dbcsr_dist, sab=sub_env%sab_aux_fit)
420 END DO
421
422 ALLOCATE (work_matrices%rho_aux_fit_struct_sub)
423 CALL qs_rho_create(work_matrices%rho_aux_fit_struct_sub)
424 CALL qs_rho_set(work_matrices%rho_aux_fit_struct_sub, rho_ao=rho_ia_ao)
425 CALL qs_rho_rebuild(work_matrices%rho_aux_fit_struct_sub, qs_env, rebuild_ao=.false., &
426 rebuild_grids=.true., pw_env_external=sub_env%pw_env)
427 END IF
428
429 ! work plain-wave grids
430 CALL pw_env_get(sub_env%pw_env, auxbas_pw_pool=auxbas_pw_pool)
431 ALLOCATE (work_matrices%A_ia_rspace_sub(nspins))
432 ALLOCATE (work_matrices%wpw_gspace_sub(nspins), work_matrices%wpw_rspace_sub(nspins))
433 DO ispin = 1, nspins
434 CALL auxbas_pw_pool%create_pw(work_matrices%A_ia_rspace_sub(ispin))
435 CALL auxbas_pw_pool%create_pw(work_matrices%wpw_gspace_sub(ispin))
436 CALL auxbas_pw_pool%create_pw(work_matrices%wpw_rspace_sub(ispin))
437 END DO
438
439 ! fxc kernel potential real space grid
440 IF (do_exck) THEN
441 ! we need spins: aa, ab, bb
442 ALLOCATE (work_matrices%fxc_rspace_sub(3))
443 DO ispin = 1, 3
444 CALL auxbas_pw_pool%create_pw(work_matrices%fxc_rspace_sub(ispin))
445 END DO
446 ELSE
447 NULLIFY (work_matrices%fxc_rspace_sub)
448 END IF
449
450 ! GAPW initializations
451 IF (dft_control%qs_control%gapw) THEN
452 CALL get_qs_env(qs_env, &
453 atomic_kind_set=atomic_kind_set, &
454 natom=natom, &
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 CALL init_rho0(work_matrices%local_rho_set, qs_env, dft_control%qs_control%gapw_control, &
460 zcore=0.0_dp)
461 CALL rho0_s_grid_create(sub_env%pw_env, work_matrices%local_rho_set%rho0_mpole)
462 CALL hartree_local_create(work_matrices%hartree_local)
463 CALL init_coulomb_local(work_matrices%hartree_local, natom)
464 ELSE IF (dft_control%qs_control%gapw_xc) THEN
465 CALL get_qs_env(qs_env, &
466 atomic_kind_set=atomic_kind_set, &
467 qs_kind_set=qs_kind_set)
468 CALL local_rho_set_create(work_matrices%local_rho_set)
469 CALL allocate_rho_atom_internals(work_matrices%local_rho_set%rho_atom_set, atomic_kind_set, &
470 qs_kind_set, dft_control, sub_env%para_env)
471 END IF
472
473 ! HFX-related globally distributed matrices
474 NULLIFY (work_matrices%hfx_fm_ao_ao, work_matrices%hfx_rho_ao_symm, work_matrices%hfx_hmat_symm, &
475 work_matrices%hfx_rho_ao_asymm, work_matrices%hfx_hmat_asymm)
476 IF (do_hfx) THEN
477 IF (do_admm) THEN
478 CALL get_qs_env(qs_env, dbcsr_dist=dbcsr_dist)
479 CALL get_admm_env(qs_env%admm_env, sab_aux_fit=sab_hfx)
480 dbcsr_template_hfx => matrix_s_aux_fit(1)%matrix
481 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
482 CALL get_qs_env(qs_env, admm_env=admm_env, atomic_kind_set=atomic_kind_set)
483 CALL local_rho_set_create(work_matrices%local_rho_set_admm)
484 CALL allocate_rho_atom_internals(work_matrices%local_rho_set_admm%rho_atom_set, &
485 atomic_kind_set, admm_env%admm_gapw_env%admm_kind_set, &
486 dft_control, sub_env%para_env)
487 END IF
488 ELSE
489 CALL get_qs_env(qs_env, dbcsr_dist=dbcsr_dist, sab_orb=sab_hfx)
490 dbcsr_template_hfx => matrix_s(1)%matrix
491 END IF
492
493 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
494 ALLOCATE (work_matrices%hfx_fm_ao_ao)
495 CALL cp_fm_create(work_matrices%hfx_fm_ao_ao, fm_struct)
496 CALL cp_fm_struct_release(fm_struct)
497
498 CALL dbcsr_allocate_matrix_set(work_matrices%hfx_rho_ao_symm, nspins)
499 CALL dbcsr_allocate_matrix_set(work_matrices%hfx_rho_ao_asymm, nspins)
500 DO ispin = 1, nspins
501 CALL dbcsr_init_p(work_matrices%hfx_rho_ao_symm(ispin)%matrix)
502 CALL tddfpt_dbcsr_create_by_dist(work_matrices%hfx_rho_ao_symm(ispin)%matrix, &
503 template=dbcsr_template_hfx, dbcsr_dist=dbcsr_dist, sab=sab_hfx)
504
505 CALL dbcsr_init_p(work_matrices%hfx_rho_ao_asymm(ispin)%matrix)
506 CALL dbcsr_create(work_matrices%hfx_rho_ao_asymm(ispin)%matrix, matrix_type=dbcsr_type_antisymmetric, &
507 template=work_matrices%hfx_rho_ao_symm(ispin)%matrix)
508 CALL dbcsr_complete_redistribute(work_matrices%hfx_rho_ao_symm(ispin)%matrix, &
509 work_matrices%hfx_rho_ao_asymm(ispin)%matrix)
510 END DO
511
512 CALL dbcsr_allocate_matrix_set(work_matrices%hfx_hmat_symm, nspins)
513 CALL dbcsr_allocate_matrix_set(work_matrices%hfx_hmat_asymm, nspins)
514 DO ispin = 1, nspins
515 CALL dbcsr_init_p(work_matrices%hfx_hmat_symm(ispin)%matrix)
516 CALL tddfpt_dbcsr_create_by_dist(work_matrices%hfx_hmat_symm(ispin)%matrix, &
517 template=dbcsr_template_hfx, dbcsr_dist=dbcsr_dist, sab=sab_hfx)
518
519 CALL dbcsr_init_p(work_matrices%hfx_hmat_asymm(ispin)%matrix)
520 CALL dbcsr_create(work_matrices%hfx_hmat_asymm(ispin)%matrix, matrix_type=dbcsr_type_antisymmetric, &
521 template=work_matrices%hfx_hmat_symm(ispin)%matrix)
522 CALL dbcsr_complete_redistribute(work_matrices%hfx_hmat_symm(ispin)%matrix, &
523 work_matrices%hfx_hmat_asymm(ispin)%matrix)
524 END DO
525 END IF
526
527 ! matrices needed to do HFX short range calllculations
528 NULLIFY (work_matrices%hfxsr_fm_ao_ao, work_matrices%hfxsr_rho_ao_symm, work_matrices%hfxsr_hmat_symm, &
529 work_matrices%hfxsr_rho_ao_asymm, work_matrices%hfxsr_hmat_asymm)
530 ! matrices needed to do HFX long range calllculations
531 IF (do_hfxlr) THEN
532 DO ispin = 1, nspins
533 CALL cp_fm_struct_create(fm_struct_evects(ispin)%struct, template_fmstruct=gs_mos(ispin)%mos_active%matrix_struct, &
534 context=sub_env%blacs_env)
535 END DO
536 CALL dbcsr_init_p(work_matrices%shalf)
537 CALL dbcsr_create(work_matrices%shalf, template=matrix_s(1)%matrix)
538 ALLOCATE (work_matrices%ctransformed(nspins))
539 DO ispin = 1, nspins
540 CALL cp_fm_create(work_matrices%ctransformed(ispin), fm_struct_evects(ispin)%struct)
541 END DO
542 ! forces
543 ALLOCATE (work_matrices%S_eigenvalues(nao))
544 NULLIFY (fm_struct)
545 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
546 ALLOCATE (work_matrices%S_eigenvectors, work_matrices%slambda)
547 CALL cp_fm_create(work_matrices%S_eigenvectors, fm_struct)
548 CALL cp_fm_create(work_matrices%slambda, fm_struct)
549 !
550 CALL cp_fm_struct_release(fm_struct)
551 DO ispin = 1, nspins
552 CALL cp_fm_struct_release(fm_struct_evects(ispin)%struct)
553 END DO
554 END IF
555
556 CALL timestop(handle)
557
558 END SUBROUTINE tddfpt_create_work_matrices
559
560! **************************************************************************************************
561!> \brief Allocate work matrices for hfxsr
562!> \param work_matrices work matrices (allocated on exit)
563!> \param qs_env ...
564!> \param admm_env ...
565! **************************************************************************************************
566 SUBROUTINE hfxsr_create_work_matrices(work_matrices, qs_env, admm_env)
567 TYPE(tddfpt_work_matrices), INTENT(inout) :: work_matrices
568 TYPE(qs_environment_type), POINTER :: qs_env
569 TYPE(admm_type), POINTER :: admm_env
570
571 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfxsr_create_work_matrices'
572
573 INTEGER :: handle, ispin, nao, nao_aux, nspins
574 TYPE(cp_blacs_env_type), POINTER :: blacs_env
575 TYPE(cp_fm_struct_type), POINTER :: fm_struct
576 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
577 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_s_aux_fit
578 TYPE(dbcsr_type), POINTER :: dbcsr_template_hfx
579 TYPE(dft_control_type), POINTER :: dft_control
580 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
581 POINTER :: sab_hfx
582
583 CALL timeset(routinen, handle)
584
585 ! matrices needed to do HFX short range calllculations
586 NULLIFY (work_matrices%hfxsr_fm_ao_ao, work_matrices%hfxsr_rho_ao_symm, work_matrices%hfxsr_hmat_symm, &
587 work_matrices%hfxsr_rho_ao_asymm, work_matrices%hfxsr_hmat_asymm)
588
589 CALL get_qs_env(qs_env, dft_control=dft_control, matrix_s=matrix_s, &
590 blacs_env=blacs_env, dbcsr_dist=dbcsr_dist)
591 nspins = dft_control%nspins
592 CALL dbcsr_get_info(matrix_s(1)%matrix, nfullrows_total=nao)
593 CALL get_admm_env(admm_env, matrix_s_aux_fit=matrix_s_aux_fit)
594 dbcsr_template_hfx => matrix_s_aux_fit(1)%matrix
595 CALL dbcsr_get_info(dbcsr_template_hfx, nfullrows_total=nao_aux)
596
597 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
598 ALLOCATE (work_matrices%hfxsr_fm_ao_ao)
599 CALL cp_fm_create(work_matrices%hfxsr_fm_ao_ao, fm_struct)
600 CALL cp_fm_struct_release(fm_struct)
601
602 CALL get_admm_env(admm_env, sab_aux_fit=sab_hfx)
603 CALL dbcsr_allocate_matrix_set(work_matrices%hfxsr_rho_ao_symm, nspins)
604 CALL dbcsr_allocate_matrix_set(work_matrices%hfxsr_rho_ao_asymm, nspins)
605 DO ispin = 1, nspins
606 CALL dbcsr_init_p(work_matrices%hfxsr_rho_ao_symm(ispin)%matrix)
607 CALL tddfpt_dbcsr_create_by_dist(work_matrices%hfxsr_rho_ao_symm(ispin)%matrix, &
608 template=dbcsr_template_hfx, dbcsr_dist=dbcsr_dist, sab=sab_hfx)
609
610 CALL dbcsr_init_p(work_matrices%hfxsr_rho_ao_asymm(ispin)%matrix)
611 CALL dbcsr_create(work_matrices%hfxsr_rho_ao_asymm(ispin)%matrix, matrix_type=dbcsr_type_antisymmetric, &
612 template=work_matrices%hfxsr_rho_ao_symm(ispin)%matrix)
613 CALL dbcsr_complete_redistribute(work_matrices%hfxsr_rho_ao_symm(ispin)%matrix, &
614 work_matrices%hfxsr_rho_ao_asymm(ispin)%matrix)
615 END DO
616
617 CALL dbcsr_allocate_matrix_set(work_matrices%hfxsr_hmat_symm, nspins)
618 CALL dbcsr_allocate_matrix_set(work_matrices%hfxsr_hmat_asymm, nspins)
619 DO ispin = 1, nspins
620 CALL dbcsr_init_p(work_matrices%hfxsr_hmat_symm(ispin)%matrix)
621 CALL tddfpt_dbcsr_create_by_dist(work_matrices%hfxsr_hmat_symm(ispin)%matrix, &
622 template=dbcsr_template_hfx, dbcsr_dist=dbcsr_dist, sab=sab_hfx)
623
624 CALL dbcsr_init_p(work_matrices%hfxsr_hmat_asymm(ispin)%matrix)
625 CALL dbcsr_create(work_matrices%hfxsr_hmat_asymm(ispin)%matrix, matrix_type=dbcsr_type_antisymmetric, &
626 template=work_matrices%hfxsr_hmat_symm(ispin)%matrix)
627 CALL dbcsr_complete_redistribute(work_matrices%hfxsr_hmat_symm(ispin)%matrix, &
628 work_matrices%hfxsr_hmat_asymm(ispin)%matrix)
629 END DO
630
631 CALL timestop(handle)
632
633 END SUBROUTINE hfxsr_create_work_matrices
634
635! **************************************************************************************************
636!> \brief Allocate work matrices for sTDA kernel
637!> \param work_matrices work matrices (allocated on exit)
638!> \param gs_mos occupied and virtual molecular orbitals optimised for the ground state
639!> \param nstates number of excited states to converge
640!> \param qs_env Quickstep environment
641!> \param sub_env parallel group environment
642!> \par History
643!> * 04.2019 created from full kernel version [JHU]
644! **************************************************************************************************
645 SUBROUTINE stda_create_work_matrices(work_matrices, gs_mos, nstates, qs_env, sub_env)
646 TYPE(tddfpt_work_matrices), INTENT(out) :: work_matrices
647 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
648 INTENT(in) :: gs_mos
649 INTEGER, INTENT(in) :: nstates
650 TYPE(qs_environment_type), POINTER :: qs_env
651 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
652
653 CHARACTER(LEN=*), PARAMETER :: routinen = 'stda_create_work_matrices'
654
655 INTEGER :: handle, igroup, ispin, istate, nao, &
656 ngroups, nspins
657 INTEGER, DIMENSION(maxspins) :: nactive, nmo_occ, nmo_virt
658 TYPE(cp_blacs_env_type), POINTER :: blacs_env
659 TYPE(cp_fm_struct_p_type), DIMENSION(maxspins) :: fm_struct_evects
660 TYPE(cp_fm_struct_type), POINTER :: fm_struct
661 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
662 TYPE(mp_para_env_type), POINTER :: para_env
663
664 CALL timeset(routinen, handle)
665
666 NULLIFY (work_matrices%gamma_exchange, work_matrices%ctransformed)
667
668 nspins = SIZE(gs_mos)
669 CALL get_qs_env(qs_env, blacs_env=blacs_env, matrix_s=matrix_s)
670 CALL dbcsr_get_info(matrix_s(1)%matrix, nfullrows_total=nao)
671
672 DO ispin = 1, nspins
673 nactive(ispin) = gs_mos(ispin)%nmo_active
674 nmo_occ(ispin) = gs_mos(ispin)%nmo_occ
675 nmo_virt(ispin) = SIZE(gs_mos(ispin)%evals_virt)
676 END DO
677
678 NULLIFY (fm_struct)
679 ALLOCATE (work_matrices%fm_pool_ao_mo_active(nspins))
680 DO ispin = 1, nspins
681 NULLIFY (work_matrices%fm_pool_ao_mo_active(ispin)%pool)
682 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nactive(ispin), context=blacs_env)
683 CALL fm_pool_create(work_matrices%fm_pool_ao_mo_active(ispin)%pool, fm_struct)
684 CALL cp_fm_struct_release(fm_struct)
685 END DO
686
687 ALLOCATE (work_matrices%S_C0_C0T(nspins))
688 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
689 DO ispin = 1, nspins
690 CALL cp_fm_create(work_matrices%S_C0_C0T(ispin), fm_struct)
691 END DO
692 CALL cp_fm_struct_release(fm_struct)
693
694 ALLOCATE (work_matrices%S_C0(nspins))
695 DO ispin = 1, nspins
696 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nmo_occ(ispin), context=blacs_env)
697 CALL cp_fm_create(work_matrices%S_C0(ispin), fm_struct)
698 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, gs_mos(ispin)%mos_occ, work_matrices%S_C0(ispin), &
699 ncol=nmo_occ(ispin), alpha=1.0_dp, beta=0.0_dp)
700 CALL parallel_gemm('N', 'T', nao, nao, nmo_occ(ispin), 1.0_dp, work_matrices%S_C0(ispin), &
701 gs_mos(ispin)%mos_occ, 0.0_dp, work_matrices%S_C0_C0T(ispin))
702 CALL cp_fm_struct_release(fm_struct)
703 END DO
704
705 DO ispin = 1, nspins
706 CALL cp_fm_struct_create(fm_struct_evects(ispin)%struct, nrow_global=nao, &
707 ncol_global=nactive(ispin), context=sub_env%blacs_env)
708 END DO
709
710 IF (sub_env%is_split) THEN
711 ALLOCATE (work_matrices%evects_sub(nspins, nstates), work_matrices%Aop_evects_sub(nspins, nstates))
712
713 CALL blacs_env%get(para_env=para_env)
714 igroup = sub_env%group_distribution(para_env%mepos)
715 ngroups = sub_env%ngroups
716
717 DO istate = ngroups - igroup, nstates, ngroups
718 DO ispin = 1, nspins
719 CALL cp_fm_create(work_matrices%evects_sub(ispin, istate), fm_struct_evects(ispin)%struct)
720 CALL cp_fm_create(work_matrices%Aop_evects_sub(ispin, istate), fm_struct_evects(ispin)%struct)
721 END DO
722 END DO
723 END IF
724
725 ! sTDA specific work arrays
726 ALLOCATE (work_matrices%ctransformed(nspins))
727 DO ispin = 1, nspins
728 CALL cp_fm_create(work_matrices%ctransformed(ispin), fm_struct_evects(ispin)%struct)
729 END DO
730 NULLIFY (work_matrices%shalf)
731 CALL dbcsr_init_p(work_matrices%shalf)
732 CALL dbcsr_create(work_matrices%shalf, template=matrix_s(1)%matrix)
733 ! forces
734 ALLOCATE (work_matrices%S_eigenvalues(nao))
735 NULLIFY (fm_struct)
736 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
737 ALLOCATE (work_matrices%S_eigenvectors, work_matrices%slambda)
738 CALL cp_fm_create(work_matrices%S_eigenvectors, fm_struct)
739 CALL cp_fm_create(work_matrices%slambda, fm_struct)
740 CALL cp_fm_struct_release(fm_struct)
741
742 DO ispin = nspins, 1, -1
743 CALL cp_fm_struct_release(fm_struct_evects(ispin)%struct)
744 END DO
745
746 NULLIFY (work_matrices%rho_ao_orb_fm_sub)
747 NULLIFY (work_matrices%rho_ao_aux_fit_fm_sub, work_matrices%wfm_aux_orb_sub)
748 NULLIFY (work_matrices%rho_aux_fit_struct_sub)
749 NULLIFY (work_matrices%rho_orb_struct_sub)
750 NULLIFY (work_matrices%hfx_fm_ao_ao, work_matrices%hfx_rho_ao_symm, work_matrices%hfx_hmat_symm, &
751 work_matrices%hfx_rho_ao_asymm, work_matrices%hfx_hmat_asymm)
752 NULLIFY (work_matrices%hfxsr_fm_ao_ao, work_matrices%hfxsr_rho_ao_symm, work_matrices%hfxsr_hmat_symm, &
753 work_matrices%hfxsr_rho_ao_asymm, work_matrices%hfxsr_hmat_asymm)
754 NULLIFY (work_matrices%A_ia_rspace_sub, work_matrices%wpw_gspace_sub, &
755 work_matrices%wpw_rspace_sub)
756 NULLIFY (work_matrices%fxc_rspace_sub)
757 NULLIFY (work_matrices%A_ia_munu_sub)
758
759 NULLIFY (work_matrices%ewald_env)
760 NULLIFY (work_matrices%ewald_pw)
761
762 NULLIFY (work_matrices%hartree_local)
763 NULLIFY (work_matrices%local_rho_set)
764 NULLIFY (work_matrices%local_rho_set_admm)
765 NULLIFY (work_matrices%rho_xc_struct_sub)
766
767 CALL timestop(handle)
768
769 END SUBROUTINE stda_create_work_matrices
770
771! **************************************************************************************************
772!> \brief Release work matrices.
773!> \param work_matrices work matrices (destroyed on exit)
774!> \param sub_env parallel group environment
775!> \par History
776!> * 02.2017 created [Sergey Chulkov]
777! **************************************************************************************************
778 SUBROUTINE tddfpt_release_work_matrices(work_matrices, sub_env)
779 TYPE(tddfpt_work_matrices), INTENT(inout) :: work_matrices
780 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
781
782 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_release_work_matrices'
783
784 INTEGER :: handle, ispin
785 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
786
787 CALL timeset(routinen, handle)
788
789 ! HFX-related matrices
790 IF (ASSOCIATED(work_matrices%hfx_hmat_symm)) THEN
791 DO ispin = SIZE(work_matrices%hfx_hmat_symm), 1, -1
792 CALL dbcsr_deallocate_matrix(work_matrices%hfx_hmat_symm(ispin)%matrix)
793 END DO
794 DEALLOCATE (work_matrices%hfx_hmat_symm)
795 END IF
796
797 IF (ASSOCIATED(work_matrices%hfx_hmat_asymm)) THEN
798 DO ispin = SIZE(work_matrices%hfx_hmat_asymm), 1, -1
799 CALL dbcsr_deallocate_matrix(work_matrices%hfx_hmat_asymm(ispin)%matrix)
800 END DO
801 DEALLOCATE (work_matrices%hfx_hmat_asymm)
802 END IF
803
804 IF (ASSOCIATED(work_matrices%hfx_rho_ao_symm)) THEN
805 DO ispin = SIZE(work_matrices%hfx_rho_ao_symm), 1, -1
806 CALL dbcsr_deallocate_matrix(work_matrices%hfx_rho_ao_symm(ispin)%matrix)
807 END DO
808 DEALLOCATE (work_matrices%hfx_rho_ao_symm)
809 END IF
810
811 IF (ASSOCIATED(work_matrices%hfx_rho_ao_asymm)) THEN
812 DO ispin = SIZE(work_matrices%hfx_rho_ao_asymm), 1, -1
813 CALL dbcsr_deallocate_matrix(work_matrices%hfx_rho_ao_asymm(ispin)%matrix)
814 END DO
815 DEALLOCATE (work_matrices%hfx_rho_ao_asymm)
816 END IF
817
818 IF (ASSOCIATED(work_matrices%hfx_fm_ao_ao)) THEN
819 CALL cp_fm_release(work_matrices%hfx_fm_ao_ao)
820 DEALLOCATE (work_matrices%hfx_fm_ao_ao)
821 END IF
822
823 ! HFXSR-related matrices
824 IF (ASSOCIATED(work_matrices%hfxsr_hmat_symm)) THEN
825 DO ispin = SIZE(work_matrices%hfxsr_hmat_symm), 1, -1
826 CALL dbcsr_deallocate_matrix(work_matrices%hfxsr_hmat_symm(ispin)%matrix)
827 END DO
828 DEALLOCATE (work_matrices%hfxsr_hmat_symm)
829 END IF
830
831 IF (ASSOCIATED(work_matrices%hfxsr_hmat_asymm)) THEN
832 DO ispin = SIZE(work_matrices%hfxsr_hmat_asymm), 1, -1
833 CALL dbcsr_deallocate_matrix(work_matrices%hfxsr_hmat_asymm(ispin)%matrix)
834 END DO
835 DEALLOCATE (work_matrices%hfxsr_hmat_asymm)
836 END IF
837
838 IF (ASSOCIATED(work_matrices%hfxsr_rho_ao_symm)) THEN
839 DO ispin = SIZE(work_matrices%hfxsr_rho_ao_symm), 1, -1
840 CALL dbcsr_deallocate_matrix(work_matrices%hfxsr_rho_ao_symm(ispin)%matrix)
841 END DO
842 DEALLOCATE (work_matrices%hfxsr_rho_ao_symm)
843 END IF
844
845 IF (ASSOCIATED(work_matrices%hfxsr_rho_ao_asymm)) THEN
846 DO ispin = SIZE(work_matrices%hfxsr_rho_ao_asymm), 1, -1
847 CALL dbcsr_deallocate_matrix(work_matrices%hfxsr_rho_ao_asymm(ispin)%matrix)
848 END DO
849 DEALLOCATE (work_matrices%hfxsr_rho_ao_asymm)
850 END IF
851
852 IF (ASSOCIATED(work_matrices%hfxsr_fm_ao_ao)) THEN
853 CALL cp_fm_release(work_matrices%hfxsr_fm_ao_ao)
854 DEALLOCATE (work_matrices%hfxsr_fm_ao_ao)
855 END IF
856
857 ! real-space and reciprocal-space grids
858 IF (ASSOCIATED(sub_env%pw_env)) THEN
859 CALL pw_env_get(sub_env%pw_env, auxbas_pw_pool=auxbas_pw_pool)
860 DO ispin = SIZE(work_matrices%wpw_rspace_sub), 1, -1
861 CALL auxbas_pw_pool%give_back_pw(work_matrices%wpw_rspace_sub(ispin))
862 CALL auxbas_pw_pool%give_back_pw(work_matrices%wpw_gspace_sub(ispin))
863 CALL auxbas_pw_pool%give_back_pw(work_matrices%A_ia_rspace_sub(ispin))
864 END DO
865 DEALLOCATE (work_matrices%A_ia_rspace_sub, work_matrices%wpw_gspace_sub, work_matrices%wpw_rspace_sub)
866 IF (ASSOCIATED(work_matrices%fxc_rspace_sub)) THEN
867 DO ispin = SIZE(work_matrices%fxc_rspace_sub), 1, -1
868 CALL auxbas_pw_pool%give_back_pw(work_matrices%fxc_rspace_sub(ispin))
869 END DO
870 DEALLOCATE (work_matrices%fxc_rspace_sub)
871 END IF
872 END IF
873
874 IF (ASSOCIATED(work_matrices%rho_aux_fit_struct_sub)) THEN
875 CALL qs_rho_release(work_matrices%rho_aux_fit_struct_sub)
876 DEALLOCATE (work_matrices%rho_aux_fit_struct_sub)
877 END IF
878 IF (ASSOCIATED(work_matrices%rho_orb_struct_sub)) THEN
879 CALL qs_rho_release(work_matrices%rho_orb_struct_sub)
880 DEALLOCATE (work_matrices%rho_orb_struct_sub)
881 END IF
882
883 IF (ASSOCIATED(work_matrices%A_ia_munu_sub)) THEN
884 DO ispin = SIZE(work_matrices%A_ia_munu_sub), 1, -1
885 CALL dbcsr_deallocate_matrix(work_matrices%A_ia_munu_sub(ispin)%matrix)
886 END DO
887 DEALLOCATE (work_matrices%A_ia_munu_sub)
888 END IF
889
890 IF (ASSOCIATED(work_matrices%wfm_aux_orb_sub)) THEN
891 CALL cp_fm_release(work_matrices%wfm_aux_orb_sub)
892 DEALLOCATE (work_matrices%wfm_aux_orb_sub)
893 NULLIFY (work_matrices%wfm_aux_orb_sub)
894 END IF
895 IF (ASSOCIATED(work_matrices%rho_ao_aux_fit_fm_sub)) THEN
896 CALL cp_fm_release(work_matrices%rho_ao_aux_fit_fm_sub)
897 DEALLOCATE (work_matrices%rho_ao_aux_fit_fm_sub)
898 NULLIFY (work_matrices%rho_ao_aux_fit_fm_sub)
899 END IF
900 IF (ASSOCIATED(work_matrices%rho_ao_orb_fm_sub)) THEN
901 CALL cp_fm_release(work_matrices%rho_ao_orb_fm_sub)
902 DEALLOCATE (work_matrices%rho_ao_orb_fm_sub)
903 NULLIFY (work_matrices%rho_ao_orb_fm_sub)
904 END IF
905
906 CALL cp_fm_release(work_matrices%Aop_evects_sub)
907 CALL cp_fm_release(work_matrices%evects_sub)
908
909 CALL cp_fm_release(work_matrices%S_C0)
910 CALL cp_fm_release(work_matrices%S_C0_C0T)
911
912 DO ispin = SIZE(work_matrices%fm_pool_ao_mo_active), 1, -1
913 CALL fm_pool_release(work_matrices%fm_pool_ao_mo_active(ispin)%pool)
914 END DO
915 DEALLOCATE (work_matrices%fm_pool_ao_mo_active)
916
917 ! sTDA
918 IF (ASSOCIATED(work_matrices%gamma_exchange)) THEN
919 CALL dbcsr_deallocate_matrix_set(work_matrices%gamma_exchange)
920 NULLIFY (work_matrices%gamma_exchange)
921 END IF
922 IF (ASSOCIATED(work_matrices%ctransformed)) THEN
923 CALL cp_fm_release(work_matrices%ctransformed)
924 NULLIFY (work_matrices%ctransformed)
925 END IF
926 CALL dbcsr_release_p(work_matrices%shalf)
927 !
928 IF (ASSOCIATED(work_matrices%S_eigenvectors)) THEN
929 CALL cp_fm_release(work_matrices%S_eigenvectors)
930 DEALLOCATE (work_matrices%S_eigenvectors)
931 END IF
932 IF (ASSOCIATED(work_matrices%slambda)) THEN
933 CALL cp_fm_release(work_matrices%slambda)
934 DEALLOCATE (work_matrices%slambda)
935 END IF
936 IF (ASSOCIATED(work_matrices%S_eigenvalues)) THEN
937 DEALLOCATE (work_matrices%S_eigenvalues)
938 END IF
939 ! Ewald
940 IF (ASSOCIATED(work_matrices%ewald_env)) THEN
941 CALL ewald_env_release(work_matrices%ewald_env)
942 DEALLOCATE (work_matrices%ewald_env)
943 END IF
944 IF (ASSOCIATED(work_matrices%ewald_pw)) THEN
945 CALL ewald_pw_release(work_matrices%ewald_pw)
946 DEALLOCATE (work_matrices%ewald_pw)
947 END IF
948 ! GAPW
949 IF (ASSOCIATED(work_matrices%local_rho_set)) THEN
950 CALL local_rho_set_release(work_matrices%local_rho_set)
951 END IF
952 IF (ASSOCIATED(work_matrices%local_rho_set_admm)) THEN
953 CALL local_rho_set_release(work_matrices%local_rho_set_admm)
954 END IF
955 IF (ASSOCIATED(work_matrices%hartree_local)) THEN
956 CALL hartree_local_release(work_matrices%hartree_local)
957 END IF
958 ! GAPW_XC
959 IF (ASSOCIATED(work_matrices%rho_xc_struct_sub)) THEN
960 CALL qs_rho_release(work_matrices%rho_xc_struct_sub)
961 DEALLOCATE (work_matrices%rho_xc_struct_sub)
962 END IF
963
964 CALL timestop(handle)
965
966 END SUBROUTINE tddfpt_release_work_matrices
967
968END MODULE qs_tddfpt2_types
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:96
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:104
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
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:599
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_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_release_p
subroutine, public dbcsr_release_p(matrix)
...
Definition cp_dbcsr_api.F:222
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:235
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_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_api::dbcsr_complete_redistribute
subroutine, public dbcsr_complete_redistribute(matrix, redist)
...
Definition cp_dbcsr_api.F:320
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:940
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
subroutine, public fm_pool_create(pool, el_struct)
creates a pool of elements
Definition cp_fm_pool_types.F:98
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:138
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:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:355
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, nrow, ncol, set_zero)
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:247
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:102
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:74
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: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_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:544
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:203
qs_local_rho_types::local_rho_set_release
subroutine, public local_rho_set_release(local_rho_set)
...
Definition qs_local_rho_types.F:224
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:280
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:417
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:1012
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:100
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:101
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:115
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:789
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:567
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, do_sf, qs_env, sub_env)
Allocate work matrices for full kernel.
Definition qs_tddfpt2_types.F:230
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:779
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:646
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:55
cp_control_types::dft_control_type
Definition cp_control_types.F:786
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:182
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_pool_types::cp_fm_pool_p_type
to create arrays of pools
Definition cp_fm_pool_types.F:68
cp_fm_struct::cp_fm_struct_p_type
Definition cp_fm_struct.F:100
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:64
ewald_pw_types::ewald_pw_type
Definition ewald_pw_types.F:63
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:774
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:223
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:45
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:103
qs_tddfpt2_types::tddfpt_ground_state_mos
Ground state molecular orbitals.
Definition qs_tddfpt2_types.F:85
qs_tddfpt2_types::tddfpt_work_matrices
Set of temporary ("work") matrices.
Definition qs_tddfpt2_types.F:117