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qs_ks_atom.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief routines that build the Kohn-Sham matrix contributions
10!> coming from local atomic densities
11! **************************************************************************************************
12MODULE qs_ks_atom
13
14 USE ao_util, ONLY: trace_r_axb
15 USE atomic_kind_types, ONLY: atomic_kind_type,&
16 get_atomic_kind,&
17 get_atomic_kind_set
18 USE basis_set_types, ONLY: gto_basis_set_p_type,&
19 gto_basis_set_type
20 USE cp_array_utils, ONLY: cp_2d_r_p_type
21 USE cp_control_types, ONLY: dft_control_type
22 USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,&
23 dbcsr_p_type
24 USE kinds, ONLY: dp,&
25 int_8
26 USE kpoint_types, ONLY: get_kpoint_info,&
27 kpoint_type
28 USE message_passing, ONLY: mp_para_env_type
29 USE qs_environment_types, ONLY: get_qs_env,&
30 qs_environment_type
31 USE qs_force_types, ONLY: qs_force_type
32 USE qs_kind_types, ONLY: get_qs_kind,&
33 get_qs_kind_set,&
34 qs_kind_type
35 USE qs_neighbor_list_types, ONLY: get_iterator_task,&
36 neighbor_list_iterate,&
37 neighbor_list_iterator_create,&
38 neighbor_list_iterator_p_type,&
39 neighbor_list_iterator_release,&
40 neighbor_list_set_p_type,&
41 neighbor_list_task_type
42 USE qs_nl_hash_table_types, ONLY: nl_hash_table_add,&
43 nl_hash_table_create,&
44 nl_hash_table_get_from_index,&
45 nl_hash_table_is_null,&
46 nl_hash_table_obj,&
47 nl_hash_table_release,&
48 nl_hash_table_status
49 USE qs_oce_methods, ONLY: prj_gather
50 USE qs_oce_types, ONLY: oce_matrix_type
51 USE qs_rho_atom_types, ONLY: get_rho_atom,&
52 rho_atom_coeff,&
53 rho_atom_type
54 USE sap_kind_types, ONLY: alist_post_align_blk,&
55 alist_pre_align_blk,&
56 alist_type,&
57 get_alist
58 USE util, ONLY: get_limit
59 USE virial_methods, ONLY: virial_pair_force
60 USE virial_types, ONLY: virial_type
61
62!$ USE OMP_LIB, ONLY: omp_get_max_threads, &
63!$ omp_get_thread_num, &
64!$ omp_lock_kind, &
65!$ omp_init_lock, omp_set_lock, &
66!$ omp_unset_lock, omp_destroy_lock
67
68#include "./base/base_uses.f90"
69
70 IMPLICIT NONE
71
72 PRIVATE
73
74 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_ks_atom'
75
76 PUBLIC :: update_ks_atom
77
78CONTAINS
79
80! **************************************************************************************************
81!> \brief The correction to the KS matrix due to the GAPW local terms to the hartree and
82!> XC contributions is here added. The correspondig forces contribution are also calculated
83!> if required. Each sparse-matrix block A-B is corrected by all the atomic contributions
84!> centered on atoms C for which the triplet A-C-B exists (they are close enough)
85!> To this end special lists are used
86!> \param qs_env qs environment, for the lists, the contraction coefficients and the
87!> pre calculated integrals of the potential with the atomic orbitals
88!> \param ksmat KS matrix, sparse matrix
89!> \param pmat density matrix, sparse matrix, needed only for the forces
90!> \param forces switch for the calculation of the forces on atoms
91!> \param tddft switch for TDDFT linear response
92!> \param rho_atom_external ...
93!> \param kind_set_external ...
94!> \param oce_external ...
95!> \param sab_external ...
96!> \param kscale ...
97!> \param kintegral ...
98!> \param kforce ...
99!> \param fscale ...
100!> \par History
101!> created [MI]
102!> the loop over the spins is done internally [03-05,MI]
103!> Rewrite using new OCE matrices [08.02.09, jhu]
104!> Add OpenMP [Apr 2016, EPCC]
105!> Allow for external kind_set, rho_atom_set, oce, sab 12.2019 (A. Bussy)
106! **************************************************************************************************
107 SUBROUTINE update_ks_atom(qs_env, ksmat, pmat, forces, tddft, rho_atom_external, &
108 kind_set_external, oce_external, sab_external, kscale, &
109 kintegral, kforce, fscale)
110
111 TYPE(qs_environment_type), POINTER :: qs_env
112 TYPE(dbcsr_p_type), DIMENSION(*), INTENT(INOUT) :: ksmat, pmat
113 LOGICAL, INTENT(IN) :: forces
114 LOGICAL, INTENT(IN), OPTIONAL :: tddft
115 TYPE(rho_atom_type), DIMENSION(:), OPTIONAL, &
116 POINTER :: rho_atom_external
117 TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
118 POINTER :: kind_set_external
119 TYPE(oce_matrix_type), OPTIONAL, POINTER :: oce_external
120 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
121 OPTIONAL, POINTER :: sab_external
122 REAL(kind=dp), INTENT(IN), OPTIONAL :: kscale, kintegral, kforce
123 REAL(kind=dp), DIMENSION(2), INTENT(IN), OPTIONAL :: fscale
124
125 CHARACTER(len=*), PARAMETER :: routinen = 'update_ks_atom'
126
127 INTEGER :: bo(2), handle, ia_kind, iac, iat, iatom, ibc, ikind, img, ip, ispin, ja_kind, &
128 jatom, jkind, ka_kind, kac, katom, kbc, kkind, ldcpc, max_gau, max_nsgf, n_cont_a, &
129 n_cont_b, nat, natom, nimages, nkind, nl_table_num_slots, nsoctot, nspins, slot_num
130 INTEGER(KIND=int_8) :: nl_table_key
131 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind
132 INTEGER, DIMENSION(3) :: cell_b
133 INTEGER, DIMENSION(:), POINTER :: atom_list, list_a, list_b
134 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
135 LOGICAL :: dista, distb, found, is_entry_null, &
136 is_task_valid, my_tddft, paw_atom, &
137 use_virial
138 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: a_matrix, p_matrix
139 REAL(dp), DIMENSION(3) :: rac, rbc
140 REAL(dp), DIMENSION(3, 3) :: force_tmp
141 REAL(kind=dp) :: eps_cpc, factor1, factor2
142 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: c_int_h, c_int_s, coc
143 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: dcpc_h, dcpc_s
144 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: pc_h, pc_s
145 REAL(kind=dp), DIMENSION(2) :: force_fac
146 REAL(kind=dp), DIMENSION(3, 3) :: pv_virial_thread
147 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: c_coeff_hh_a, c_coeff_hh_b, &
148 c_coeff_ss_a, c_coeff_ss_b
149 TYPE(alist_type), POINTER :: alist_ac, alist_bc
150 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
151 TYPE(cp_2d_r_p_type), DIMENSION(:), POINTER :: mat_h, mat_p
152 TYPE(dft_control_type), POINTER :: dft_control
153 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
154 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
155 TYPE(kpoint_type), POINTER :: kpoints
156 TYPE(mp_para_env_type), POINTER :: para_env
157 TYPE(neighbor_list_iterator_p_type), &
158 DIMENSION(:), POINTER :: nl_iterator
159 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
160 POINTER :: my_sab
161 TYPE(neighbor_list_task_type), POINTER :: next_task, task
162 TYPE(nl_hash_table_obj) :: nl_hash_table
163 TYPE(oce_matrix_type), POINTER :: my_oce
164 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
165 TYPE(qs_kind_type), DIMENSION(:), POINTER :: my_kind_set
166 TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: int_local_h, int_local_s
167 TYPE(rho_atom_type), DIMENSION(:), POINTER :: my_rho_atom
168 TYPE(rho_atom_type), POINTER :: rho_at
169 TYPE(virial_type), POINTER :: virial
170
171!$ INTEGER(kind=omp_lock_kind), ALLOCATABLE, DIMENSION(:) :: locks
172!$ INTEGER :: lock_num
173
174 CALL timeset(routinen, handle)
175
176 NULLIFY (my_kind_set, atomic_kind_set, force, my_oce, para_env, my_rho_atom, my_sab)
177 NULLIFY (mat_h, mat_p, dft_control)
178
179 CALL get_qs_env(qs_env=qs_env, &
180 qs_kind_set=my_kind_set, &
181 atomic_kind_set=atomic_kind_set, &
182 force=force, &
183 oce=my_oce, &
184 para_env=para_env, &
185 rho_atom_set=my_rho_atom, &
186 virial=virial, &
187 sab_orb=my_sab, &
188 dft_control=dft_control)
189
190 nspins = dft_control%nspins
191 nimages = dft_control%nimages
192
193 factor1 = 1.0_dp
194 factor2 = 1.0_dp
195
196 !deal with externals
197 my_tddft = .false.
198 IF (PRESENT(tddft)) my_tddft = tddft
199 IF (my_tddft) THEN
200 IF (nspins == 1) factor1 = 2.0_dp
201 cpassert(nimages == 1)
202 END IF
203 IF (PRESENT(kscale)) THEN
204 factor1 = factor1*kscale
205 factor2 = factor2*kscale
206 END IF
207 IF (PRESENT(kintegral)) factor1 = kintegral
208 IF (PRESENT(kforce)) factor2 = kforce
209 force_fac = 1.0_dp
210 IF (PRESENT(fscale)) force_fac(:) = fscale(:)
211
212 IF (PRESENT(rho_atom_external)) my_rho_atom => rho_atom_external
213 IF (PRESENT(kind_set_external)) my_kind_set => kind_set_external
214 IF (PRESENT(oce_external)) my_oce => oce_external
215 IF (PRESENT(sab_external)) my_sab => sab_external
216
217 ! kpoint images
218 NULLIFY (cell_to_index)
219 IF (nimages > 1) THEN
220 CALL get_qs_env(qs_env=qs_env, kpoints=kpoints)
221 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
222 END IF
223
224 eps_cpc = dft_control%qs_control%gapw_control%eps_cpc
225
226 CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
227 CALL get_qs_kind_set(my_kind_set, maxsgf=max_nsgf, maxgtops=max_gau, basis_type="GAPW_1C")
228
229 IF (forces) THEN
230 CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind)
231 ldcpc = max_gau
232 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
233 ELSE
234 use_virial = .false.
235 END IF
236
237 pv_virial_thread(:, :) = 0.0_dp ! always initialize to avoid floating point exceptions in OMP REDUCTION
238
239 nkind = SIZE(my_kind_set, 1)
240 ! Collect the local potential contributions from all the processors
241 associate(mepos => para_env%mepos, num_pe => para_env%num_pe)
242 DO ikind = 1, nkind
243 NULLIFY (atom_list)
244 CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=nat)
245 CALL get_qs_kind(my_kind_set(ikind), paw_atom=paw_atom)
246 IF (paw_atom) THEN
247 ! gather the atomic block integrals in a more compressed format
248 bo = get_limit(nat, num_pe, mepos)
249 DO iat = bo(1), bo(2)
250 iatom = atom_list(iat)
251 DO ispin = 1, nspins
252 CALL prj_gather(my_rho_atom(iatom)%ga_Vlocal_gb_h(ispin)%r_coef, &
253 my_rho_atom(iatom)%int_scr_h(ispin)%r_coef, my_kind_set(ikind))
254 CALL prj_gather(my_rho_atom(iatom)%ga_Vlocal_gb_s(ispin)%r_coef, &
255 my_rho_atom(iatom)%int_scr_s(ispin)%r_coef, my_kind_set(ikind))
256 END DO
257 END DO
258 ! broadcast the CPC arrays to all processors (replicated data)
259 DO ip = 0, num_pe - 1
260 bo = get_limit(nat, num_pe, ip)
261 DO iat = bo(1), bo(2)
262 iatom = atom_list(iat)
263 DO ispin = 1, nspins
264 CALL para_env%bcast(my_rho_atom(iatom)%int_scr_h(ispin)%r_coef, ip)
265 CALL para_env%bcast(my_rho_atom(iatom)%int_scr_s(ispin)%r_coef, ip)
266 END DO
267 END DO
268 END DO
269 END IF
270 END DO
271 END associate
272
273 ALLOCATE (basis_set_list(nkind))
274 DO ikind = 1, nkind
275 CALL get_qs_kind(my_kind_set(ikind), basis_set=basis_set_a)
276 IF (ASSOCIATED(basis_set_a)) THEN
277 basis_set_list(ikind)%gto_basis_set => basis_set_a
278 ELSE
279 NULLIFY (basis_set_list(ikind)%gto_basis_set)
280 END IF
281 END DO
282
283 ! build the hash table in serial...
284 ! ... creation ...
285 CALL neighbor_list_iterator_create(nl_iterator, my_sab)
286 nl_table_num_slots = natom*natom/2 ! this is probably not optimal, but it seems a good start
287 CALL nl_hash_table_create(nl_hash_table, nmax=nl_table_num_slots)
288 ! ... and population
289 DO WHILE (neighbor_list_iterate(nl_iterator) == 0) ! build hash table in serial, so don't pass mepos
290 ALLOCATE (task) ! They must be deallocated before the nl_hash_table is released
291 CALL get_iterator_task(nl_iterator, task) ! build hash table in serial, so don't pass mepos
292 ! tasks with the same key access the same blocks of H & P
293 IF (task%iatom <= task%jatom) THEN
294 nl_table_key = natom*task%iatom + task%jatom
295 ELSE
296 nl_table_key = natom*task%jatom + task%iatom
297 END IF
298 CALL nl_hash_table_add(nl_hash_table, nl_table_key, task)
299 END DO
300 CALL neighbor_list_iterator_release(nl_iterator)
301
302 ! Get the total number of (possibly empty) entries in the table
303 CALL nl_hash_table_status(nl_hash_table, nmax=nl_table_num_slots)
304
305!$OMP PARALLEL DEFAULT(NONE) &
306!$OMP SHARED(nl_table_num_slots, nl_hash_table &
307!$OMP , max_gau, max_nsgf, nspins, forces &
308!$OMP , basis_set_list, nimages, cell_to_index &
309!$OMP , ksmat, pmat, natom, nkind, my_kind_set, my_oce &
310!$OMP , my_rho_atom, factor1, factor2, use_virial &
311!$OMP , atom_of_kind, ldCPC, force, locks, force_fac &
312!$OMP ) &
313!$OMP PRIVATE( slot_num, is_entry_null, TASK, is_task_valid &
314!$OMP , C_int_h, C_int_s, coc, a_matrix, p_matrix &
315!$OMP , mat_h, mat_p, dCPC_h, dCPC_s, PC_h, PC_s &
316!$OMP , int_local_h, int_local_s &
317!$OMP , ikind, jkind, iatom, jatom, cell_b &
318!$OMP , basis_set_a, basis_set_b, img &
319!$OMP , found, next_task &
320!$OMP , kkind, paw_atom &
321!$OMP , iac, alist_ac, kac, n_cont_a, list_a &
322!$OMP , ibc, alist_bc, kbc, n_cont_b, list_b &
323!$OMP , katom, rho_at, nsoctot &
324!$OMP , C_coeff_hh_a, C_coeff_ss_a, dista, rac &
325!$OMP , C_coeff_hh_b, C_coeff_ss_b, distb, rbc &
326!$OMP , ia_kind, ja_kind, ka_kind, force_tmp &
327!$OMP ) &
328!$OMP REDUCTION(+:pv_virial_thread &
329!$OMP )
330
331 ALLOCATE (c_int_h(max_gau*max_nsgf), c_int_s(max_gau*max_nsgf), coc(max_gau*max_gau), &
332 a_matrix(max_gau, max_gau), p_matrix(max_nsgf, max_nsgf))
333
334 ALLOCATE (mat_h(nspins), mat_p(nspins))
335 DO ispin = 1, nspins
336 NULLIFY (mat_h(ispin)%array, mat_p(ispin)%array)
337 END DO
338
339 IF (forces) THEN
340 ALLOCATE (dcpc_h(max_gau, max_gau), dcpc_s(max_gau, max_gau), &
341 pc_h(max_nsgf, max_gau, nspins), pc_s(max_nsgf, max_gau, nspins))
342!$OMP SINGLE
343!$ ALLOCATE (locks(natom*nkind))
344!$OMP END SINGLE
345
346!$OMP DO
347!$ do lock_num = 1, natom*nkind
348!$ call omp_init_lock(locks(lock_num))
349!$ end do
350!$OMP END DO
351 END IF
352
353 ! Dynamic schedule to take account of the fact that some slots may be empty
354 ! or contain 1 or more tasks
355!$OMP DO SCHEDULE(DYNAMIC,5)
356 DO slot_num = 1, nl_table_num_slots
357 CALL nl_hash_table_is_null(nl_hash_table, slot_num, is_entry_null)
358
359 IF (.NOT. is_entry_null) THEN
360 CALL nl_hash_table_get_from_index(nl_hash_table, slot_num, task)
361
362 is_task_valid = ASSOCIATED(task)
363 DO WHILE (is_task_valid)
364
365 ikind = task%ikind
366 jkind = task%jkind
367 iatom = task%iatom
368 jatom = task%jatom
369 cell_b(:) = task%cell(:)
370
371 basis_set_a => basis_set_list(ikind)%gto_basis_set
372 IF (.NOT. ASSOCIATED(basis_set_a)) cycle
373 basis_set_b => basis_set_list(jkind)%gto_basis_set
374 IF (.NOT. ASSOCIATED(basis_set_b)) cycle
375
376 IF (nimages > 1) THEN
377 img = cell_to_index(cell_b(1), cell_b(2), cell_b(3))
378 cpassert(img > 0)
379 ELSE
380 img = 1
381 END IF
382
383 DO ispin = 1, nspins
384 NULLIFY (mat_h(ispin)%array, mat_p(ispin)%array)
385
386 found = .false.
387 IF (iatom <= jatom) THEN
388 CALL dbcsr_get_block_p(matrix=ksmat(nspins*(img - 1) + ispin)%matrix, &
389 row=iatom, col=jatom, &
390 block=mat_h(ispin)%array, found=found)
391 ELSE
392 CALL dbcsr_get_block_p(matrix=ksmat(nspins*(img - 1) + ispin)%matrix, &
393 row=jatom, col=iatom, &
394 block=mat_h(ispin)%array, found=found)
395 END IF
396 cpassert(found)
397
398 IF (forces) THEN
399 found = .false.
400 IF (iatom <= jatom) THEN
401 CALL dbcsr_get_block_p(matrix=pmat(nspins*(img - 1) + ispin)%matrix, &
402 row=iatom, col=jatom, &
403 block=mat_p(ispin)%array, found=found)
404 ELSE
405 CALL dbcsr_get_block_p(matrix=pmat(nspins*(img - 1) + ispin)%matrix, &
406 row=jatom, col=iatom, &
407 block=mat_p(ispin)%array, found=found)
408 END IF
409 cpassert(found)
410 END IF
411 END DO
412
413 DO kkind = 1, nkind
414 CALL get_qs_kind(my_kind_set(kkind), paw_atom=paw_atom)
415
416 IF (.NOT. paw_atom) cycle
417
418 iac = ikind + nkind*(kkind - 1)
419 ibc = jkind + nkind*(kkind - 1)
420 IF (.NOT. ASSOCIATED(my_oce%intac(iac)%alist)) cycle
421 IF (.NOT. ASSOCIATED(my_oce%intac(ibc)%alist)) cycle
422
423 CALL get_alist(my_oce%intac(iac), alist_ac, iatom)
424 CALL get_alist(my_oce%intac(ibc), alist_bc, jatom)
425 IF (.NOT. ASSOCIATED(alist_ac)) cycle
426 IF (.NOT. ASSOCIATED(alist_bc)) cycle
427
428 DO kac = 1, alist_ac%nclist
429 DO kbc = 1, alist_bc%nclist
430 IF (alist_ac%clist(kac)%catom /= alist_bc%clist(kbc)%catom) cycle
431
432 IF (all(cell_b + alist_bc%clist(kbc)%cell - alist_ac%clist(kac)%cell == 0)) THEN
433 n_cont_a = alist_ac%clist(kac)%nsgf_cnt
434 n_cont_b = alist_bc%clist(kbc)%nsgf_cnt
435 IF (n_cont_a .EQ. 0 .OR. n_cont_b .EQ. 0) cycle
436
437 list_a => alist_ac%clist(kac)%sgf_list
438 list_b => alist_bc%clist(kbc)%sgf_list
439
440 katom = alist_ac%clist(kac)%catom
441
442 IF (iatom == katom .AND. all(alist_ac%clist(kac)%cell == 0)) THEN
443 c_coeff_hh_a => alist_ac%clist(kac)%achint
444 c_coeff_ss_a => alist_ac%clist(kac)%acint
445 dista = .false.
446 ELSE
447 c_coeff_hh_a => alist_ac%clist(kac)%acint
448 c_coeff_ss_a => alist_ac%clist(kac)%acint
449 dista = .true.
450 END IF
451
452 IF (jatom == katom .AND. all(alist_bc%clist(kbc)%cell == 0)) THEN
453 c_coeff_hh_b => alist_bc%clist(kbc)%achint
454 c_coeff_ss_b => alist_bc%clist(kbc)%acint
455 distb = .false.
456 ELSE
457 c_coeff_hh_b => alist_bc%clist(kbc)%acint
458 c_coeff_ss_b => alist_bc%clist(kbc)%acint
459 distb = .true.
460 END IF
461
462 rho_at => my_rho_atom(katom)
463 nsoctot = SIZE(c_coeff_ss_a, 2)
464
465 CALL get_rho_atom(rho_atom=rho_at, int_scr_h=int_local_h, int_scr_s=int_local_s)
466 CALL add_vhxca_to_ks(mat_h, c_coeff_hh_a, c_coeff_hh_b, c_coeff_ss_a, c_coeff_ss_b, &
467 int_local_h, int_local_s, nspins, iatom, jatom, nsoctot, factor1, &
468 list_a, n_cont_a, list_b, n_cont_b, c_int_h, c_int_s, a_matrix, dista, distb, coc)
469
470 IF (forces) THEN
471 IF (use_virial) THEN
472 rac = alist_ac%clist(kac)%rac
473 rbc = alist_bc%clist(kbc)%rac
474 END IF
475 ia_kind = atom_of_kind(iatom)
476 ja_kind = atom_of_kind(jatom)
477 ka_kind = atom_of_kind(katom)
478 rho_at => my_rho_atom(katom)
479 force_tmp(1:3, 1:3) = 0.0_dp
480
481 CALL get_rho_atom(rho_atom=rho_at, int_scr_h=int_local_h, int_scr_s=int_local_s)
482 IF (iatom <= jatom) THEN
483 CALL add_vhxca_forces(mat_p, c_coeff_hh_a, c_coeff_hh_b, c_coeff_ss_a, c_coeff_ss_b, &
484 int_local_h, int_local_s, force_tmp, nspins, iatom, jatom, nsoctot, &
485 list_a, n_cont_a, list_b, n_cont_b, dcpc_h, dcpc_s, ldcpc, &
486 pc_h, pc_s, p_matrix, force_fac)
487 force_tmp = factor2*force_tmp
488!$ CALL omp_set_lock(locks((ka_kind - 1)*nkind + kkind))
489 force(kkind)%vhxc_atom(1:3, ka_kind) = force(kkind)%vhxc_atom(1:3, ka_kind) + force_tmp(1:3, 3)
490!$ CALL omp_unset_lock(locks((ka_kind - 1)*nkind + kkind))
491!$ CALL omp_set_lock(locks((ia_kind - 1)*nkind + ikind))
492 force(ikind)%vhxc_atom(1:3, ia_kind) = force(ikind)%vhxc_atom(1:3, ia_kind) + force_tmp(1:3, 1)
493!$ CALL omp_unset_lock(locks((ia_kind - 1)*nkind + ikind))
494!$ CALL omp_set_lock(locks((ja_kind - 1)*nkind + jkind))
495 force(jkind)%vhxc_atom(1:3, ja_kind) = force(jkind)%vhxc_atom(1:3, ja_kind) + force_tmp(1:3, 2)
496!$ CALL omp_unset_lock(locks((ja_kind - 1)*nkind + jkind))
497 IF (use_virial) THEN
498 CALL virial_pair_force(pv_virial_thread, 1._dp, force_tmp(1:3, 1), rac)
499 CALL virial_pair_force(pv_virial_thread, 1._dp, force_tmp(1:3, 2), rbc)
500 END IF
501 ELSE
502 CALL add_vhxca_forces(mat_p, c_coeff_hh_b, c_coeff_hh_a, c_coeff_ss_b, c_coeff_ss_a, &
503 int_local_h, int_local_s, force_tmp, nspins, jatom, iatom, nsoctot, &
504 list_b, n_cont_b, list_a, n_cont_a, dcpc_h, dcpc_s, ldcpc, &
505 pc_h, pc_s, p_matrix, force_fac)
506 force_tmp = factor2*force_tmp
507!$ CALL omp_set_lock(locks((ka_kind - 1)*nkind + kkind))
508 force(kkind)%vhxc_atom(1:3, ka_kind) = force(kkind)%vhxc_atom(1:3, ka_kind) + force_tmp(1:3, 3)
509!$ CALL omp_unset_lock(locks((ka_kind - 1)*nkind + kkind))
510!$ CALL omp_set_lock(locks((ia_kind - 1)*nkind + ikind))
511 force(ikind)%vhxc_atom(1:3, ia_kind) = force(ikind)%vhxc_atom(1:3, ia_kind) + force_tmp(1:3, 2)
512!$ CALL omp_unset_lock(locks((ia_kind - 1)*nkind + ikind))
513!$ CALL omp_set_lock(locks((ja_kind - 1)*nkind + jkind))
514 force(jkind)%vhxc_atom(1:3, ja_kind) = force(jkind)%vhxc_atom(1:3, ja_kind) + force_tmp(1:3, 1)
515!$ CALL omp_unset_lock(locks((ja_kind - 1)*nkind + jkind))
516 IF (use_virial) THEN
517 CALL virial_pair_force(pv_virial_thread, 1._dp, force_tmp(1:3, 2), rac)
518 CALL virial_pair_force(pv_virial_thread, 1._dp, force_tmp(1:3, 1), rbc)
519 END IF
520 END IF
521
522 END IF
523 EXIT ! search loop over jatom-katom list
524 END IF
525 END DO ! kbc
526 END DO ! kac
527
528 END DO ! kkind
529
530 next_task => task%next
531 ! We are done with this task, we can deallocate it
532 DEALLOCATE (task)
533 is_task_valid = ASSOCIATED(next_task)
534 IF (is_task_valid) task => next_task
535
536 END DO
537
538 ELSE
539 ! NO KEY/VALUE
540 END IF
541 END DO
542!$OMP END DO
543
544 DO ispin = 1, nspins
545 NULLIFY (mat_h(ispin)%array, mat_p(ispin)%array)
546 END DO
547 DEALLOCATE (mat_h, mat_p, c_int_h, c_int_s, a_matrix, p_matrix, coc)
548
549 IF (forces) THEN
550 DEALLOCATE (dcpc_h, dcpc_s, pc_h, pc_s)
551
552 ! Implicit barrier at end of OMP DO, so locks can be freed
553!$OMP DO
554!$ DO lock_num = 1, natom*nkind
555!$ call omp_destroy_lock(locks(lock_num))
556!$ END DO
557!$OMP END DO
558
559!$OMP SINGLE
560!$ DEALLOCATE (locks)
561!$OMP END SINGLE NOWAIT
562 END IF
563
564!$OMP END PARALLEL
565
566 IF (use_virial) THEN
567 virial%pv_gapw(1:3, 1:3) = virial%pv_gapw(1:3, 1:3) + pv_virial_thread(1:3, 1:3)
568 virial%pv_virial(1:3, 1:3) = virial%pv_virial(1:3, 1:3) + pv_virial_thread(1:3, 1:3)
569 END IF
570
571 CALL nl_hash_table_release(nl_hash_table)
572
573 DEALLOCATE (basis_set_list)
574
575 CALL timestop(handle)
576
577 END SUBROUTINE update_ks_atom
578
579! **************************************************************************************************
580!> \brief ...
581!> \param mat_h ...
582!> \param C_hh_a ...
583!> \param C_hh_b ...
584!> \param C_ss_a ...
585!> \param C_ss_b ...
586!> \param int_local_h ...
587!> \param int_local_s ...
588!> \param nspins ...
589!> \param ia ...
590!> \param ja ...
591!> \param nsp ...
592!> \param factor ...
593!> \param lista ...
594!> \param nconta ...
595!> \param listb ...
596!> \param ncontb ...
597!> \param C_int_h ...
598!> \param C_int_s ...
599!> \param a_matrix ...
600!> \param dista ...
601!> \param distb ...
602!> \param coc ...
603! **************************************************************************************************
604 SUBROUTINE add_vhxca_to_ks(mat_h, C_hh_a, C_hh_b, C_ss_a, C_ss_b, &
605 int_local_h, int_local_s, &
606 nspins, ia, ja, nsp, factor, lista, nconta, listb, ncontb, &
607 C_int_h, C_int_s, a_matrix, dista, distb, coc)
608 TYPE(cp_2d_r_p_type), DIMENSION(:), POINTER :: mat_h
609 REAL(kind=dp), DIMENSION(:, :, :), INTENT(IN) :: c_hh_a, c_hh_b, c_ss_a, c_ss_b
610 TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: int_local_h, int_local_s
611 INTEGER, INTENT(IN) :: nspins, ia, ja, nsp
612 REAL(kind=dp), INTENT(IN) :: factor
613 INTEGER, DIMENSION(:), INTENT(IN) :: lista
614 INTEGER, INTENT(IN) :: nconta
615 INTEGER, DIMENSION(:), INTENT(IN) :: listb
616 INTEGER, INTENT(IN) :: ncontb
617 REAL(kind=dp), DIMENSION(:), INTENT(OUT) :: c_int_h, c_int_s
618 REAL(dp), DIMENSION(:, :) :: a_matrix
619 LOGICAL, INTENT(IN) :: dista, distb
620 REAL(dp), DIMENSION(:) :: coc
621
622 INTEGER :: i, ispin, j, k
623 REAL(kind=dp), DIMENSION(:, :), POINTER :: h_block, int_hard, int_soft
624
625 NULLIFY (int_hard, int_soft)
626
627 DO ispin = 1, nspins
628 h_block => mat_h(ispin)%array
629 !
630 int_hard => int_local_h(ispin)%r_coef
631 int_soft => int_local_s(ispin)%r_coef
632 !
633 IF (ia <= ja) THEN
634 IF (dista .AND. distb) THEN
635 k = 0
636 DO i = 1, nsp
637 DO j = 1, nsp
638 k = k + 1
639 coc(k) = int_hard(j, i) - int_soft(j, i)
640 END DO
641 END DO
642 CALL dgemm('N', 'T', nsp, ncontb, nsp, 1.0_dp, coc, nsp, c_hh_b(:, :, 1), SIZE(c_hh_b, 1), &
643 0.0_dp, c_int_h, nsp)
644 CALL dgemm('N', 'N', nconta, ncontb, nsp, factor, c_hh_a(:, :, 1), SIZE(c_hh_a, 1), &
645 c_int_h, nsp, 0.0_dp, a_matrix, SIZE(a_matrix, 1))
646 ELSEIF (dista) THEN
647 CALL dgemm('N', 'T', nsp, ncontb, nsp, 1.0_dp, int_hard, SIZE(int_hard, 1), &
648 c_hh_b(:, :, 1), SIZE(c_hh_b, 1), 0.0_dp, coc, nsp)
649 CALL dgemm('N', 'T', nsp, ncontb, nsp, -1.0_dp, int_soft, SIZE(int_soft, 1), &
650 c_ss_b(:, :, 1), SIZE(c_ss_b, 1), 1.0_dp, coc, nsp)
651 CALL dgemm('N', 'N', nconta, ncontb, nsp, factor, c_hh_a(:, :, 1), SIZE(c_hh_a, 1), &
652 coc, nsp, 0.0_dp, a_matrix, SIZE(a_matrix, 1))
653 ELSEIF (distb) THEN
654 CALL dgemm('N', 'N', nconta, nsp, nsp, factor, c_hh_a(:, :, 1), SIZE(c_hh_a, 1), &
655 int_hard, SIZE(int_hard, 1), 0.0_dp, coc, nconta)
656 CALL dgemm('N', 'N', nconta, nsp, nsp, -factor, c_ss_a(:, :, 1), SIZE(c_ss_a, 1), &
657 int_soft, SIZE(int_soft, 1), 1.0_dp, coc, nconta)
658 CALL dgemm('N', 'T', nconta, ncontb, nsp, 1.0_dp, coc, nconta, &
659 c_hh_b(:, :, 1), SIZE(c_hh_b, 1), 0.0_dp, a_matrix, SIZE(a_matrix, 1))
660 ELSE
661 CALL dgemm('N', 'T', nsp, ncontb, nsp, 1.0_dp, int_hard, SIZE(int_hard, 1), &
662 c_hh_b(:, :, 1), SIZE(c_hh_b, 1), &
663 0.0_dp, c_int_h, nsp)
664 CALL dgemm('N', 'T', nsp, ncontb, nsp, 1.0_dp, int_soft, SIZE(int_soft, 1), &
665 c_ss_b(:, :, 1), SIZE(c_ss_b, 1), &
666 0.0_dp, c_int_s, nsp)
667 CALL dgemm('N', 'N', nconta, ncontb, nsp, factor, c_hh_a(:, :, 1), SIZE(c_hh_a, 1), &
668 c_int_h, nsp, &
669 0.0_dp, a_matrix, SIZE(a_matrix, 1))
670 CALL dgemm('N', 'N', nconta, ncontb, nsp, -factor, c_ss_a(:, :, 1), SIZE(c_ss_a, 1), &
671 c_int_s, nsp, &
672 1.0_dp, a_matrix, SIZE(a_matrix, 1))
673 END IF
674 !
675 CALL alist_post_align_blk(a_matrix, SIZE(a_matrix, 1), h_block, SIZE(h_block, 1), &
676 lista, nconta, listb, ncontb)
677 ELSE
678 IF (dista .AND. distb) THEN
679 k = 0
680 DO i = 1, nsp
681 DO j = 1, nsp
682 k = k + 1
683 coc(k) = int_hard(j, i) - int_soft(j, i)
684 END DO
685 END DO
686 CALL dgemm('N', 'T', nsp, nconta, nsp, 1.0_dp, coc, nsp, c_hh_a(:, :, 1), SIZE(c_hh_a, 1), 0.0_dp, c_int_h, nsp)
687 CALL dgemm('N', 'N', ncontb, nconta, nsp, factor, c_hh_b(:, :, 1), SIZE(c_hh_b, 1), &
688 c_int_h, nsp, 0.0_dp, a_matrix, SIZE(a_matrix, 1))
689 ELSEIF (dista) THEN
690 CALL dgemm('N', 'N', ncontb, nsp, nsp, factor, c_hh_b(:, :, 1), SIZE(c_hh_b, 1), &
691 int_hard, SIZE(int_hard, 1), 0.0_dp, coc, ncontb)
692 CALL dgemm('N', 'N', ncontb, nsp, nsp, -factor, c_ss_b(:, :, 1), SIZE(c_ss_b, 1), &
693 int_soft, SIZE(int_soft, 1), 1.0_dp, coc, ncontb)
694 CALL dgemm('N', 'T', ncontb, nconta, nsp, 1.0_dp, coc, ncontb, &
695 c_hh_a(:, :, 1), SIZE(c_hh_a, 1), 0.0_dp, a_matrix, SIZE(a_matrix, 1))
696 ELSEIF (distb) THEN
697 CALL dgemm('N', 'T', nsp, nconta, nsp, 1.0_dp, int_hard, SIZE(int_hard, 1), &
698 c_hh_a(:, :, 1), SIZE(c_hh_a, 1), 0.0_dp, coc, nsp)
699 CALL dgemm('N', 'T', nsp, nconta, nsp, -1.0_dp, int_soft, SIZE(int_soft, 1), &
700 c_ss_a(:, :, 1), SIZE(c_ss_a, 1), 1.0_dp, coc, nsp)
701 CALL dgemm('N', 'N', ncontb, nconta, nsp, factor, c_hh_b(:, :, 1), SIZE(c_hh_b, 1), &
702 coc, nsp, 0.0_dp, a_matrix, SIZE(a_matrix, 1))
703 ELSE
704 CALL dgemm('N', 'T', nsp, nconta, nsp, 1.0_dp, int_hard, SIZE(int_hard, 1), &
705 c_hh_a(:, :, 1), SIZE(c_hh_a, 1), &
706 0.0_dp, c_int_h, nsp)
707 CALL dgemm('N', 'T', nsp, nconta, nsp, 1.0_dp, int_soft, SIZE(int_soft, 1), &
708 c_ss_a(:, :, 1), SIZE(c_ss_a, 1), &
709 0.0_dp, c_int_s, nsp)
710 CALL dgemm('N', 'N', ncontb, nconta, nsp, factor, c_hh_b(:, :, 1), SIZE(c_hh_b, 1), &
711 c_int_h, nsp, &
712 0.0_dp, a_matrix, SIZE(a_matrix, 1))
713 CALL dgemm('N', 'N', ncontb, nconta, nsp, -factor, c_ss_b(:, :, 1), SIZE(c_ss_b, 1), &
714 c_int_s, nsp, &
715 1.0_dp, a_matrix, SIZE(a_matrix, 1))
716 END IF
717 !
718 CALL alist_post_align_blk(a_matrix, SIZE(a_matrix, 1), h_block, SIZE(h_block, 1), &
719 listb, ncontb, lista, nconta)
720 END IF
721 END DO
722
723 END SUBROUTINE add_vhxca_to_ks
724
725! **************************************************************************************************
726!> \brief ...
727!> \param mat_p ...
728!> \param C_hh_a ...
729!> \param C_hh_b ...
730!> \param C_ss_a ...
731!> \param C_ss_b ...
732!> \param int_local_h ...
733!> \param int_local_s ...
734!> \param force ...
735!> \param nspins ...
736!> \param ia ...
737!> \param ja ...
738!> \param nsp ...
739!> \param lista ...
740!> \param nconta ...
741!> \param listb ...
742!> \param ncontb ...
743!> \param dCPC_h ...
744!> \param dCPC_s ...
745!> \param ldCPC ...
746!> \param PC_h ...
747!> \param PC_s ...
748!> \param p_matrix ...
749!> \param force_scaling ...
750! **************************************************************************************************
751 SUBROUTINE add_vhxca_forces(mat_p, C_hh_a, C_hh_b, C_ss_a, C_ss_b, &
752 int_local_h, int_local_s, &
753 force, nspins, ia, ja, nsp, lista, nconta, listb, ncontb, &
754 dCPC_h, dCPC_s, ldCPC, PC_h, PC_s, p_matrix, force_scaling)
755 TYPE(cp_2d_r_p_type), DIMENSION(:), INTENT(IN), &
756 POINTER :: mat_p
757 REAL(kind=dp), DIMENSION(:, :, :), INTENT(IN) :: c_hh_a, c_hh_b, c_ss_a, c_ss_b
758 TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: int_local_h, int_local_s
759 REAL(dp), DIMENSION(3, 3), INTENT(INOUT) :: force
760 INTEGER, INTENT(IN) :: nspins, ia, ja, nsp
761 INTEGER, DIMENSION(:), INTENT(IN) :: lista
762 INTEGER, INTENT(IN) :: nconta
763 INTEGER, DIMENSION(:), INTENT(IN) :: listb
764 INTEGER, INTENT(IN) :: ncontb
765 REAL(kind=dp), DIMENSION(:, :) :: dcpc_h, dcpc_s
766 INTEGER, INTENT(IN) :: ldcpc
767 REAL(kind=dp), DIMENSION(:, :, :) :: pc_h, pc_s
768 REAL(kind=dp), DIMENSION(:, :) :: p_matrix
769 REAL(kind=dp), DIMENSION(2), INTENT(IN) :: force_scaling
770
771 INTEGER :: dir, ispin
772 REAL(dp), DIMENSION(:, :), POINTER :: int_hard, int_soft
773 REAL(kind=dp) :: ieqj, trace
774 REAL(kind=dp), DIMENSION(:, :), POINTER :: p_block
775
776! if(dista.and.distb) we could also here use ChPCh = CsPCs
777! *** factor 2 because only half of the pairs with ia =/ ja are considered
778
779 ieqj = 2.0_dp
780 IF (ia == ja) ieqj = 1.0_dp
781
782 NULLIFY (int_hard, int_soft)
783
784 DO ispin = 1, nspins
785 p_block => mat_p(ispin)%array
786
787 CALL alist_pre_align_blk(p_block, SIZE(p_block, 1), p_matrix, SIZE(p_matrix, 1), &
788 lista, nconta, listb, ncontb)
789
790 int_hard => int_local_h(ispin)%r_coef
791 int_soft => int_local_s(ispin)%r_coef
792
793 CALL dgemm('N', 'N', nconta, nsp, ncontb, 1.0_dp, p_matrix, SIZE(p_matrix, 1), &
794 c_hh_b(:, :, 1), SIZE(c_hh_b, 1), &
795 0.0_dp, pc_h(:, :, ispin), SIZE(pc_h, 1))
796 CALL dgemm('N', 'N', nconta, nsp, ncontb, 1.0_dp, p_matrix(:, :), SIZE(p_matrix, 1), &
797 c_ss_b(:, :, 1), SIZE(c_ss_b, 1), &
798 0.0_dp, pc_s(:, :, ispin), SIZE(pc_s, 1))
799
800 DO dir = 2, 4
801 CALL dgemm('T', 'N', nsp, nsp, nconta, 1.0_dp, pc_h(:, :, ispin), SIZE(pc_h, 1), &
802 c_hh_a(:, :, dir), SIZE(c_hh_a, 1), &
803 0.0_dp, dcpc_h, SIZE(dcpc_h, 1))
804 trace = trace_r_axb(dcpc_h, ldcpc, int_hard, nsp, nsp, nsp)
805 force(dir - 1, 3) = force(dir - 1, 3) + ieqj*trace*force_scaling(ispin)
806 force(dir - 1, 1) = force(dir - 1, 1) - ieqj*trace*force_scaling(ispin)
807
808 CALL dgemm('T', 'N', nsp, nsp, nconta, 1.0_dp, pc_s(:, :, ispin), SIZE(pc_s, 1), &
809 c_ss_a(:, :, dir), SIZE(c_ss_a, 1), &
810 0.0_dp, dcpc_s, SIZE(dcpc_s, 1))
811 trace = trace_r_axb(dcpc_s, ldcpc, int_soft, nsp, nsp, nsp)
812 force(dir - 1, 3) = force(dir - 1, 3) - ieqj*trace*force_scaling(ispin)
813 force(dir - 1, 1) = force(dir - 1, 1) + ieqj*trace*force_scaling(ispin)
814 END DO
815
816 ! j-k contributions
817 CALL dgemm('T', 'N', ncontb, nsp, nconta, 1.0_dp, p_matrix, SIZE(p_matrix, 1), &
818 c_hh_a(:, :, 1), SIZE(c_hh_a, 1), &
819 0.0_dp, pc_h(:, :, ispin), SIZE(pc_h, 1))
820 CALL dgemm('T', 'N', ncontb, nsp, nconta, 1.0_dp, p_matrix, SIZE(p_matrix, 1), &
821 c_ss_a(:, :, 1), SIZE(c_ss_a, 1), &
822 0.0_dp, pc_s(:, :, ispin), SIZE(pc_s, 1))
823
824 DO dir = 2, 4
825 CALL dgemm('T', 'N', nsp, nsp, ncontb, 1.0_dp, pc_h(:, :, ispin), SIZE(pc_h, 1), &
826 c_hh_b(:, :, dir), SIZE(c_hh_b, 1), &
827 0.0_dp, dcpc_h, SIZE(dcpc_h, 1))
828 trace = trace_r_axb(dcpc_h, ldcpc, int_hard, nsp, nsp, nsp)
829 force(dir - 1, 3) = force(dir - 1, 3) + ieqj*trace*force_scaling(ispin)
830 force(dir - 1, 2) = force(dir - 1, 2) - ieqj*trace*force_scaling(ispin)
831
832 CALL dgemm('T', 'N', nsp, nsp, ncontb, 1.0_dp, pc_s(:, :, ispin), SIZE(pc_s, 1), &
833 c_ss_b(:, :, dir), SIZE(c_ss_b, 1), &
834 0.0_dp, dcpc_s, SIZE(dcpc_s, 1))
835 trace = trace_r_axb(dcpc_s, ldcpc, int_soft, nsp, nsp, nsp)
836 force(dir - 1, 3) = force(dir - 1, 3) - ieqj*trace*force_scaling(ispin)
837 force(dir - 1, 2) = force(dir - 1, 2) + ieqj*trace*force_scaling(ispin)
838 END DO
839
840 END DO !ispin
841
842 END SUBROUTINE add_vhxca_forces
843
844END MODULE qs_ks_atom
dgemm
static void dgemm(const char transa, const char transb, const int m, const int n, const int k, const double alpha, const double *a, const int lda, const double *b, const int ldb, const double beta, double *c, const int ldc)
Convenient wrapper to hide Fortran nature of dgemm_, swapping a and b.
Definition grid_cpu_task_list.c:206
ao_util
All kind of helpful little routines.
Definition ao_util.F:14
ao_util::trace_r_axb
pure real(dp) function, public trace_r_axb(a, lda, b, ldb, m, n)
...
Definition ao_util.F:331
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
basis_set_types
Definition basis_set_types.F:15
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
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_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:679
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::int_8
integer, parameter, public int_8
Definition kinds.F:54
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:365
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
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_pp, 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, 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)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_force_types
Definition qs_force_types.F:13
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:454
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:880
qs_ks_atom
routines that build the Kohn-Sham matrix contributions coming from local atomic densities
Definition qs_ks_atom.F:12
qs_ks_atom::update_ks_atom
subroutine, public update_ks_atom(qs_env, ksmat, pmat, forces, tddft, rho_atom_external, kind_set_external, oce_external, sab_external, kscale, kintegral, kforce, fscale)
The correction to the KS matrix due to the GAPW local terms to the hartree and XC contributions is he...
Definition qs_ks_atom.F:110
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::get_iterator_task
subroutine, public get_iterator_task(iterator_set, task, mepos)
Captures the current state of the iterator in a neighbor_list_task_type.
Definition qs_neighbor_list_types.F:594
qs_neighbor_list_types::neighbor_list_iterator_create
subroutine, public neighbor_list_iterator_create(iterator_set, nl, search, nthread)
Neighbor list iterator functions.
Definition qs_neighbor_list_types.F:165
qs_neighbor_list_types::neighbor_list_iterator_release
subroutine, public neighbor_list_iterator_release(iterator_set)
...
Definition qs_neighbor_list_types.F:251
qs_neighbor_list_types::neighbor_list_iterate
integer function, public neighbor_list_iterate(iterator_set, mepos)
...
Definition qs_neighbor_list_types.F:351
qs_nl_hash_table_types
A simple hash table of integer keys, using hash function: H(k) = (k*p) mod n + 1 where: k = key p = a...
Definition qs_nl_hash_table_types.F:27
qs_nl_hash_table_types::nl_hash_table_is_null
subroutine, public nl_hash_table_is_null(hash_table, key, is_null)
Initialises a nl_hash_table object.
Definition qs_nl_hash_table_types.F:249
qs_nl_hash_table_types::nl_hash_table_release
subroutine, public nl_hash_table_release(hash_table)
releases the hash table. Note that deallocating tasks stored in the table is the responsibility of th...
Definition qs_nl_hash_table_types.F:310
qs_nl_hash_table_types::nl_hash_table_status
subroutine, public nl_hash_table_status(hash_table, nelements, nmax, prime)
outputs the current information about the table
Definition qs_nl_hash_table_types.F:330
qs_nl_hash_table_types::nl_hash_table_add
recursive subroutine, public nl_hash_table_add(hash_table, key, val)
Add element to a hash table, auto resize if necessary.
Definition qs_nl_hash_table_types.F:104
qs_nl_hash_table_types::nl_hash_table_get_from_index
subroutine, public nl_hash_table_get_from_index(hash_table, idx, val)
Retrieve value from a hash table given a specified index.
Definition qs_nl_hash_table_types.F:170
qs_nl_hash_table_types::nl_hash_table_create
subroutine, public nl_hash_table_create(hash_table, nmax)
Creates and initialises an empty nl_hash_table object.
Definition qs_nl_hash_table_types.F:144
qs_oce_methods
Routines for the construction of the coefficients for the expansion of the atomic densities rho1_hard...
Definition qs_oce_methods.F:16
qs_oce_methods::prj_gather
subroutine, public prj_gather(ain, aout, atom)
...
Definition qs_oce_methods.F:834
qs_oce_types
Definition qs_oce_types.F:8
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_rho_atom_types::get_rho_atom
subroutine, public get_rho_atom(rho_atom, cpc_h, cpc_s, rho_rad_h, rho_rad_s, drho_rad_h, drho_rad_s, vrho_rad_h, vrho_rad_s, rho_rad_h_d, rho_rad_s_d, ga_vlocal_gb_h, ga_vlocal_gb_s, int_scr_h, int_scr_s)
...
Definition qs_rho_atom_types.F:195
sap_kind_types
General overlap type integrals containers.
Definition sap_kind_types.F:12
sap_kind_types::alist_post_align_blk
subroutine, public alist_post_align_blk(blk_in, ldin, blk_out, ldout, ilist, in, jlist, jn)
...
Definition sap_kind_types.F:213
sap_kind_types::alist_pre_align_blk
subroutine, public alist_pre_align_blk(blk_in, ldin, blk_out, ldout, ilist, in, jlist, jn)
...
Definition sap_kind_types.F:172
sap_kind_types::get_alist
subroutine, public get_alist(sap_int, alist, atom)
...
Definition sap_kind_types.F:140
util
All kind of helpful little routines.
Definition util.F:14
util::get_limit
pure integer function, dimension(2), public get_limit(m, n, me)
divide m entries into n parts, return size of part me
Definition util.F:333
virial_methods
Definition virial_methods.F:12
virial_methods::virial_pair_force
pure subroutine, public virial_pair_force(pv_virial, f0, force, rab)
Computes the contribution to the stress tensor from two-body pair-wise forces.
Definition virial_methods.F:142
virial_types
Definition virial_types.F:13
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_p_type
Definition basis_set_types.F:94
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cp_array_utils::cp_2d_r_p_type
represent a pointer to a 2d array
Definition cp_array_utils.F:109
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_neighbor_list_types::neighbor_list_iterator_p_type
Definition qs_neighbor_list_types.F:117
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_neighbor_list_types::neighbor_list_task_type
Definition qs_neighbor_list_types.F:86
qs_nl_hash_table_types::nl_hash_table_obj
the object container which allows for the creation of an array of pointers to nl_hash_table objects
Definition qs_nl_hash_table_types.F:91
qs_oce_types::oce_matrix_type
Definition qs_oce_types.F:37
qs_rho_atom_types::rho_atom_coeff
Definition qs_rho_atom_types.F:19
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
sap_kind_types::alist_type
Definition sap_kind_types.F:58
virial_types::virial_type
Definition virial_types.F:26