(git:34ef472)
qs_ks_atom.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief routines that build the Kohn-Sham matrix contributions
10 !> coming from local atomic densities
11 ! **************************************************************************************************
12 MODULE 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 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 
78 CONTAINS
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 
844 END 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:195
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
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:333
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_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition: qs_environment_types.F:502
qs_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, 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_r3d_rs_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_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition: qs_kind_types.F:451
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)
Get attributes of an atomic kind set.
Definition: qs_kind_types.F:864
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:139
virial_types
Definition: virial_types.F:13