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qs_rho0_ggrid.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! **************************************************************************************************
8MODULE qs_rho0_ggrid
9 USE atomic_kind_types, ONLY: atomic_kind_type,&
10 get_atomic_kind
11 USE basis_set_types, ONLY: get_gto_basis_set,&
12 gto_basis_set_type
13 USE cell_types, ONLY: cell_type,&
14 pbc
15 USE cp_control_types, ONLY: dft_control_type
16 USE gaussian_gridlevels, ONLY: gaussian_gridlevel
17 USE grid_api, ONLY: grid_func_ab,&
18 collocate_pgf_product
19 USE kinds, ONLY: dp
20 USE memory_utilities, ONLY: reallocate
21 USE message_passing, ONLY: mp_para_env_type
22 USE orbital_pointers, ONLY: indco,&
23 nco,&
24 ncoset,&
25 nso,&
26 nsoset
27 USE orbital_transformation_matrices, ONLY: orbtramat
28 USE particle_types, ONLY: particle_type
29 USE pw_env_types, ONLY: pw_env_get,&
30 pw_env_type
31 USE pw_methods, ONLY: pw_axpy,&
32 pw_copy,&
33 pw_integrate_function,&
34 pw_scale,&
35 pw_transfer,&
36 pw_zero
37 USE pw_pool_types, ONLY: pw_pool_p_type,&
38 pw_pool_type
39 USE pw_types, ONLY: pw_c1d_gs_type,&
40 pw_r3d_rs_type
41 USE qs_cneo_ggrid, ONLY: integrate_vhgg_rspace,&
42 rhoz_cneo_s_grid_create
43 USE qs_cneo_types, ONLY: cneo_potential_type,&
44 rhoz_cneo_type
45 USE qs_environment_types, ONLY: get_qs_env,&
46 qs_environment_type
47 USE qs_force_types, ONLY: qs_force_type
48 USE qs_harmonics_atom, ONLY: get_none0_cg_list,&
49 harmonics_atom_type
50 USE qs_integrate_potential, ONLY: integrate_pgf_product
51 USE qs_kind_types, ONLY: get_qs_kind,&
52 qs_kind_type
53 USE qs_local_rho_types, ONLY: get_local_rho,&
54 local_rho_type
55 USE qs_rho0_types, ONLY: get_rho0_mpole,&
56 rho0_mpole_type
57 USE qs_rho_atom_types, ONLY: get_rho_atom,&
58 rho_atom_coeff,&
59 rho_atom_type
60 USE realspace_grid_types, ONLY: realspace_grid_desc_p_type,&
61 realspace_grid_desc_type,&
62 realspace_grid_type,&
63 rs_grid_create,&
64 rs_grid_release,&
65 rs_grid_zero,&
66 transfer_pw2rs,&
67 transfer_rs2pw
68 USE util, ONLY: get_limit
69 USE virial_types, ONLY: virial_type
70#include "./base/base_uses.f90"
71
72 IMPLICIT NONE
73
74 PRIVATE
75
76 ! Global parameters (only in this module)
77
78 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_rho0_ggrid'
79
80 ! Public subroutines
81
82 PUBLIC :: put_rho0_on_grid, rho0_s_grid_create, integrate_vhg0_rspace
83
84CONTAINS
85
86! **************************************************************************************************
87!> \brief ...
88!> \param qs_env ...
89!> \param rho0 ...
90!> \param tot_rs_int ...
91!> \param my_pools ...
92!> \param my_rs_grids ...
93!> \param my_rs_descs ...
94! **************************************************************************************************
95 SUBROUTINE put_rho0_on_grid(qs_env, rho0, tot_rs_int, my_pools, my_rs_grids, my_rs_descs)
96
97 TYPE(qs_environment_type), POINTER :: qs_env
98 TYPE(rho0_mpole_type), POINTER :: rho0
99 REAL(kind=dp), INTENT(OUT) :: tot_rs_int
100 TYPE(pw_pool_p_type), DIMENSION(:), OPTIONAL, &
101 POINTER :: my_pools
102 TYPE(realspace_grid_type), DIMENSION(:), &
103 OPTIONAL, POINTER :: my_rs_grids
104 TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
105 OPTIONAL, POINTER :: my_rs_descs
106
107 CHARACTER(LEN=*), PARAMETER :: routinen = 'put_rho0_on_grid'
108
109 INTEGER :: auxbas_grid, handle, iat, iatom, igrid, &
110 ikind, ithread, j, l0_ikind, lmax0, &
111 nat, nch_ik, nch_max, npme
112 INTEGER, DIMENSION(:), POINTER :: atom_list, cores
113 LOGICAL :: paw_atom
114 REAL(kind=dp) :: eps_rho_rspace, rpgf0, zet0
115 REAL(kind=dp), DIMENSION(3) :: ra
116 REAL(kind=dp), DIMENSION(:), POINTER :: qlm_c
117 REAL(kind=dp), DIMENSION(:, :), POINTER :: pab
118 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
119 TYPE(cell_type), POINTER :: cell
120 TYPE(dft_control_type), POINTER :: dft_control
121 TYPE(mp_para_env_type), POINTER :: para_env
122 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
123 TYPE(pw_c1d_gs_type) :: coeff_gspace
124 TYPE(pw_c1d_gs_type), POINTER :: rho0_s_gs
125 TYPE(pw_env_type), POINTER :: pw_env
126 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
127 TYPE(pw_pool_type), POINTER :: pw_pool
128 TYPE(pw_r3d_rs_type) :: coeff_rspace, rho0_r_tmp
129 TYPE(pw_r3d_rs_type), POINTER :: rho0_s_rs
130 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
131 TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
132 POINTER :: descs
133 TYPE(realspace_grid_desc_type), POINTER :: desc
134 TYPE(realspace_grid_type), DIMENSION(:), POINTER :: grids
135 TYPE(realspace_grid_type), POINTER :: rs_grid
136
137 CALL timeset(routinen, handle)
138
139 NULLIFY (atomic_kind_set, qs_kind_set, cores, pab, qlm_c)
140
141 NULLIFY (dft_control, pw_env, particle_set, para_env, cell, rho0_s_gs, rho0_s_rs)
142 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, &
143 particle_set=particle_set, &
144 atomic_kind_set=atomic_kind_set, &
145 qs_kind_set=qs_kind_set, &
146 para_env=para_env, &
147 pw_env=pw_env, cell=cell)
148 eps_rho_rspace = dft_control%qs_control%eps_rho_rspace
149
150 NULLIFY (descs, pw_pools)
151 CALL pw_env_get(pw_env=pw_env, rs_descs=descs, rs_grids=grids, pw_pools=pw_pools)
152 auxbas_grid = pw_env%auxbas_grid
153
154 NULLIFY (rho0_s_gs, rho0_s_rs)
155 CALL get_rho0_mpole(rho0_mpole=rho0, lmax_0=lmax0, &
156 zet0_h=zet0, igrid_zet0_s=igrid, &
157 rho0_s_gs=rho0_s_gs, &
158 rho0_s_rs=rho0_s_rs)
159
160 ! *** set up the rs grid at level igrid
161 NULLIFY (rs_grid, desc, pw_pool)
162 ! IF present, overwrite qs grid for new pool
163 IF (PRESENT(my_pools)) THEN
164 desc => my_rs_descs(igrid)%rs_desc
165 rs_grid => my_rs_grids(igrid)
166 pw_pool => my_pools(igrid)%pool
167 ELSE
168 desc => descs(igrid)%rs_desc
169 rs_grid => grids(igrid)
170 pw_pool => pw_pools(igrid)%pool
171 END IF
172
173 cpassert(ASSOCIATED(desc))
174 cpassert(ASSOCIATED(pw_pool))
175
176 IF (igrid /= auxbas_grid) THEN
177 CALL pw_pool%create_pw(coeff_rspace)
178 CALL pw_pool%create_pw(coeff_gspace)
179 END IF
180 CALL rs_grid_zero(rs_grid)
181
182 nch_max = ncoset(lmax0)
183
184 ALLOCATE (pab(nch_max, 1))
185
186 DO ikind = 1, SIZE(atomic_kind_set)
187 CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=nat)
188 CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom)
189
190 IF (.NOT. paw_atom .AND. dft_control%qs_control%gapw_control%nopaw_as_gpw) cycle
191
192 CALL get_rho0_mpole(rho0_mpole=rho0, ikind=ikind, l0_ikind=l0_ikind, &
193 rpgf0_s=rpgf0)
194
195 nch_ik = ncoset(l0_ikind)
196 pab = 0.0_dp
197
198 CALL reallocate(cores, 1, nat)
199 npme = 0
200 cores = 0
201
202 DO iat = 1, nat
203 iatom = atom_list(iat)
204 ra(:) = pbc(particle_set(iatom)%r, cell)
205 IF (rs_grid%desc%parallel .AND. .NOT. rs_grid%desc%distributed) THEN
206 ! replicated realspace grid, split the atoms up between procs
207 IF (modulo(nat, rs_grid%desc%group_size) == rs_grid%desc%my_pos) THEN
208 npme = npme + 1
209 cores(npme) = iat
210 END IF
211 ELSE
212 npme = npme + 1
213 cores(npme) = iat
214 END IF
215
216 END DO
217
218 ithread = 0
219 DO j = 1, npme
220
221 iat = cores(j)
222 iatom = atom_list(iat)
223
224 CALL get_rho0_mpole(rho0_mpole=rho0, iat=iatom, qlm_car=qlm_c)
225
226 pab(1:nch_ik, 1) = qlm_c(1:nch_ik)
227
228 ra(:) = pbc(particle_set(iatom)%r, cell)
229
230 CALL collocate_pgf_product( &
231 l0_ikind, zet0, 0, 0, 0.0_dp, 0, &
232 ra, (/0.0_dp, 0.0_dp, 0.0_dp/), 1.0_dp, pab, 0, 0, &
233 rs_grid, ga_gb_function=grid_func_ab, radius=rpgf0, &
234 use_subpatch=.true., subpatch_pattern=0)
235
236 END DO ! j
237
238 END DO ! ikind
239
240 IF (ASSOCIATED(cores)) THEN
241 DEALLOCATE (cores)
242 END IF
243
244 DEALLOCATE (pab)
245
246 IF (igrid /= auxbas_grid) THEN
247 CALL transfer_rs2pw(rs_grid, coeff_rspace)
248 CALL pw_zero(rho0_s_gs)
249 CALL pw_transfer(coeff_rspace, coeff_gspace)
250 CALL pw_axpy(coeff_gspace, rho0_s_gs)
251
252 tot_rs_int = pw_integrate_function(coeff_rspace, isign=-1)
253
254 CALL pw_pool%give_back_pw(coeff_rspace)
255 CALL pw_pool%give_back_pw(coeff_gspace)
256 ELSE
257
258 CALL pw_pool%create_pw(rho0_r_tmp)
259
260 CALL transfer_rs2pw(rs_grid, rho0_r_tmp)
261
262 tot_rs_int = pw_integrate_function(rho0_r_tmp, isign=-1)
263
264 CALL pw_transfer(rho0_r_tmp, rho0_s_rs)
265 CALL pw_pool%give_back_pw(rho0_r_tmp)
266
267 CALL pw_zero(rho0_s_gs)
268 CALL pw_transfer(rho0_s_rs, rho0_s_gs)
269 END IF
270 CALL timestop(handle)
271
272 END SUBROUTINE put_rho0_on_grid
273
274! **************************************************************************************************
275!> \brief ...
276!> \param pw_env ...
277!> \param rho0_mpole ...
278! **************************************************************************************************
279 SUBROUTINE rho0_s_grid_create(pw_env, rho0_mpole)
280
281 TYPE(pw_env_type), POINTER :: pw_env
282 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
283
284 CHARACTER(len=*), PARAMETER :: routinen = 'rho0_s_grid_create'
285
286 INTEGER :: handle
287 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
288
289 CALL timeset(routinen, handle)
290
291 cpassert(ASSOCIATED(pw_env))
292
293 NULLIFY (auxbas_pw_pool)
294 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
295 cpassert(ASSOCIATED(auxbas_pw_pool))
296
297 ! reallocate rho0 on the global grid in real and reciprocal space
298 cpassert(ASSOCIATED(rho0_mpole))
299
300 ! rho0 density in real space
301 IF (ASSOCIATED(rho0_mpole%rho0_s_rs)) THEN
302 CALL rho0_mpole%rho0_s_rs%release()
303 ELSE
304 ALLOCATE (rho0_mpole%rho0_s_rs)
305 END IF
306 CALL auxbas_pw_pool%create_pw(rho0_mpole%rho0_s_rs)
307
308 ! rho0 density in reciprocal space
309 IF (ASSOCIATED(rho0_mpole%rho0_s_gs)) THEN
310 CALL rho0_mpole%rho0_s_gs%release()
311 ELSE
312 ALLOCATE (rho0_mpole%rho0_s_gs)
313 END IF
314 CALL auxbas_pw_pool%create_pw(rho0_mpole%rho0_s_gs)
315
316 ! Find the grid level suitable for rho0_soft
317 rho0_mpole%igrid_zet0_s = gaussian_gridlevel(pw_env%gridlevel_info, 2.0_dp*rho0_mpole%zet0_h)
318
319 CALL timestop(handle)
320
321 IF (rho0_mpole%do_cneo) THEN
322 CALL rhoz_cneo_s_grid_create(pw_env, rho0_mpole)
323 END IF
324
325 END SUBROUTINE rho0_s_grid_create
326
327! **************************************************************************************************
328!> \brief ...
329!> \param qs_env ...
330!> \param v_rspace ...
331!> \param para_env ...
332!> \param calculate_forces ...
333!> \param local_rho_set ...
334!> \param local_rho_set_2nd ...
335!> \param atener ...
336!> \param kforce ...
337!> \param my_pools ...
338!> \param my_rs_descs ...
339! **************************************************************************************************
340 SUBROUTINE integrate_vhg0_rspace(qs_env, v_rspace, para_env, calculate_forces, local_rho_set, &
341 local_rho_set_2nd, atener, kforce, my_pools, my_rs_descs)
342
343 TYPE(qs_environment_type), POINTER :: qs_env
344 TYPE(pw_r3d_rs_type), INTENT(IN) :: v_rspace
345 TYPE(mp_para_env_type), POINTER :: para_env
346 LOGICAL, INTENT(IN) :: calculate_forces
347 TYPE(local_rho_type), OPTIONAL, POINTER :: local_rho_set, local_rho_set_2nd
348 REAL(kind=dp), DIMENSION(:), OPTIONAL :: atener
349 REAL(kind=dp), INTENT(IN), OPTIONAL :: kforce
350 TYPE(pw_pool_p_type), DIMENSION(:), OPTIONAL, &
351 POINTER :: my_pools
352 TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
353 OPTIONAL, POINTER :: my_rs_descs
354
355 CHARACTER(LEN=*), PARAMETER :: routinen = 'integrate_vhg0_rspace'
356
357 INTEGER :: auxbas_grid, bo(2), handle, i, iat, iatom, ic, icg, ico, ig1, ig2, igrid, ii, &
358 ikind, ipgf1, ipgf2, is, iset1, iset2, iso, iso1, iso2, ispin, j, l0_ikind, llmax, &
359 llmax_nuc, lmax0, lshell, lx, ly, lz, m1, m2, max_iso_not0_local, max_s_harm, &
360 max_s_harm_nuc, maxl, maxl_nuc, maxso, maxso_nuc, mepos, n1, n2, nat, nch_ik, nch_max, &
361 ncurr, nset, nset_nuc, nsotot, nsotot_nuc, nspins, num_pe
362 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list
363 INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: cg_list
364 INTEGER, DIMENSION(:), POINTER :: atom_list, lmax, lmax_nuc, lmin, &
365 lmin_nuc, npgf, npgf_nuc
366 LOGICAL :: grid_distributed, paw_atom, use_virial
367 REAL(kind=dp) :: eps_rho_rspace, force_tmp(3), fscale, &
368 ra(3), rpgf0, zet0
369 REAL(kind=dp), DIMENSION(3, 3) :: my_virial_a, my_virial_b
370 REAL(kind=dp), DIMENSION(:), POINTER :: hab_sph, norm_l, qlm
371 REAL(kind=dp), DIMENSION(:, :), POINTER :: hab, hdab_sph, intloc, intloc_nuc, pab
372 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: a_hdab_sph, hdab, qlm_gg
373 REAL(kind=dp), DIMENSION(:, :, :, :), POINTER :: a_hdab
374 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
375 TYPE(cell_type), POINTER :: cell
376 TYPE(cneo_potential_type), POINTER :: cneo_potential
377 TYPE(dft_control_type), POINTER :: dft_control
378 TYPE(gto_basis_set_type), POINTER :: basis_1c_set, nuc_basis_set
379 TYPE(harmonics_atom_type), POINTER :: harmonics
380 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
381 TYPE(pw_c1d_gs_type) :: coeff_gaux, coeff_gspace
382 TYPE(pw_env_type), POINTER :: pw_env
383 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
384 TYPE(pw_pool_type), POINTER :: pw_aux, pw_pool
385 TYPE(pw_r3d_rs_type) :: coeff_raux, coeff_rspace
386 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
387 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
388 TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
389 POINTER :: rs_descs
390 TYPE(realspace_grid_desc_type), POINTER :: rs_desc
391 TYPE(realspace_grid_type) :: rs_v
392 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
393 TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: int_local_h, int_local_s
394 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
395 TYPE(rho_atom_type), POINTER :: rho_atom
396 TYPE(rhoz_cneo_type), DIMENSION(:), POINTER :: rhoz_cneo_set
397 TYPE(rhoz_cneo_type), POINTER :: rhoz_cneo
398 TYPE(virial_type), POINTER :: virial
399
400 CALL timeset(routinen, handle)
401
402 ! In case of the external density computed forces probably also
403 ! need to be stored outside qs_env. We can then remove the
404 ! attribute 'OPTIONAL' from the argument 'local_rho_set'.
405
406 ! CPASSERT(.NOT. (calculate_forces .AND. PRESENT(local_rho_set)))
407! IF (calculate_forces .AND. PRESENT(local_rho_set)) THEN
408! CPWARN("Forces and External Density!")
409! END IF
410
411 NULLIFY (atomic_kind_set, qs_kind_set, dft_control, particle_set)
412 NULLIFY (cell, force, pw_env, rho0_mpole, rho_atom_set, rhoz_cneo_set)
413
414 CALL get_qs_env(qs_env=qs_env, &
415 atomic_kind_set=atomic_kind_set, &
416 qs_kind_set=qs_kind_set, &
417 cell=cell, &
418 dft_control=dft_control, &
419 force=force, pw_env=pw_env, &
420 rho0_mpole=rho0_mpole, &
421 rho_atom_set=rho_atom_set, &
422 rhoz_cneo_set=rhoz_cneo_set, &
423 particle_set=particle_set, &
424 virial=virial)
425
426 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
427
428 nspins = dft_control%nspins
429
430 ! The aim of the following code was to return immediately if the subroutine
431 ! was called for triplet excited states in spin-restricted case. This check
432 ! is also performed before invocation of this subroutine. It should be save
433 ! to remove the optional argument 'do_triplet' from the subroutine interface.
434 !my_tddft = PRESENT(local_rho_set)
435 !IF (my_tddft) THEN
436 ! IF (PRESENT(do_triplet)) THEN
437 ! IF (nspins == 1 .AND. do_triplet) RETURN
438 ! ELSE
439 ! IF (nspins == 1 .AND. dft_control%tddfpt_control%res_etype /= tddfpt_singlet) RETURN
440 ! END IF
441 !END IF
442
443 IF (PRESENT(local_rho_set)) &
444 CALL get_local_rho(local_rho_set, rho0_mpole=rho0_mpole, rho_atom_set=rho_atom_set, &
445 rhoz_cneo_set=rhoz_cneo_set)
446 ! Q from rho0_mpole of local_rho_set
447 ! for TDDFT forces we need mixed potential / integral space
448 ! potential stored on local_rho_set_2nd
449 IF (PRESENT(local_rho_set_2nd)) THEN
450 CALL get_local_rho(local_rho_set_2nd, rho_atom_set=rho_atom_set)
451 END IF
452 CALL get_rho0_mpole(rho0_mpole=rho0_mpole, lmax_0=lmax0, &
453 zet0_h=zet0, igrid_zet0_s=igrid, &
454 norm_g0l_h=norm_l)
455
456 ! Setup of the potential on the multigrids
457 NULLIFY (rs_descs, pw_pools)
458 cpassert(ASSOCIATED(pw_env))
459 CALL pw_env_get(pw_env, rs_descs=rs_descs, pw_pools=pw_pools)
460
461 ! Assign from pw_env
462 auxbas_grid = pw_env%auxbas_grid
463
464 ! IF present, overwrite qs grid for new pool
465 ! Get the potential on the right grid
466 IF (PRESENT(my_pools)) THEN
467 rs_desc => my_rs_descs(igrid)%rs_desc
468 pw_pool => my_pools(igrid)%pool
469 ELSE
470 rs_desc => rs_descs(igrid)%rs_desc
471 pw_pool => pw_pools(igrid)%pool
472 END IF
473
474 CALL pw_pool%create_pw(coeff_gspace)
475 CALL pw_pool%create_pw(coeff_rspace)
476
477 IF (igrid /= auxbas_grid) THEN
478 pw_aux => pw_pools(auxbas_grid)%pool
479 CALL pw_aux%create_pw(coeff_gaux)
480 CALL pw_transfer(v_rspace, coeff_gaux)
481 CALL pw_copy(coeff_gaux, coeff_gspace)
482 CALL pw_transfer(coeff_gspace, coeff_rspace)
483 CALL pw_aux%give_back_pw(coeff_gaux)
484 CALL pw_aux%create_pw(coeff_raux)
485 fscale = coeff_rspace%pw_grid%dvol/coeff_raux%pw_grid%dvol
486 CALL pw_scale(coeff_rspace, fscale)
487 CALL pw_aux%give_back_pw(coeff_raux)
488 ELSE
489
490 IF (coeff_gspace%pw_grid%spherical) THEN
491 CALL pw_transfer(v_rspace, coeff_gspace)
492 CALL pw_transfer(coeff_gspace, coeff_rspace)
493 ELSE
494 CALL pw_copy(v_rspace, coeff_rspace)
495 END IF
496 END IF
497 CALL pw_pool%give_back_pw(coeff_gspace)
498
499 ! Setup the rs grid at level igrid
500 CALL rs_grid_create(rs_v, rs_desc)
501 CALL rs_grid_zero(rs_v)
502 CALL transfer_pw2rs(rs_v, coeff_rspace)
503
504 CALL pw_pool%give_back_pw(coeff_rspace)
505
506 ! Now the potential is on the right grid => integration
507
508 eps_rho_rspace = dft_control%qs_control%eps_rho_rspace
509
510 ! Allocate work storage
511
512 NULLIFY (hab, hab_sph, hdab, hdab_sph, pab, a_hdab, a_hdab_sph)
513 nch_max = ncoset(lmax0)
514 CALL reallocate(hab, 1, nch_max, 1, 1)
515 CALL reallocate(hab_sph, 1, nch_max)
516 CALL reallocate(hdab, 1, 3, 1, nch_max, 1, 1)
517 CALL reallocate(hdab_sph, 1, 3, 1, nch_max)
518 CALL reallocate(a_hdab, 1, 3, 1, 3, 1, nch_max, 1, 1)
519 CALL reallocate(a_hdab_sph, 1, 3, 1, 3, 1, nch_max)
520 CALL reallocate(pab, 1, nch_max, 1, 1)
521
522 ncurr = -1
523
524 grid_distributed = rs_v%desc%distributed
525
526 fscale = 1.0_dp
527 IF (PRESENT(kforce)) THEN
528 fscale = kforce
529 END IF
530
531 DO ikind = 1, SIZE(atomic_kind_set, 1)
532 NULLIFY (basis_1c_set, atom_list, harmonics, cneo_potential)
533 CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=nat)
534 CALL get_qs_kind(qs_kind_set(ikind), &
535 basis_set=basis_1c_set, basis_type="GAPW_1C", &
536 paw_atom=paw_atom, &
537 harmonics=harmonics, &
538 cneo_potential=cneo_potential)
539
540 IF (.NOT. paw_atom) cycle
541
542 NULLIFY (qlm_gg, lmax, npgf)
543 CALL get_rho0_mpole(rho0_mpole=rho0_mpole, ikind=ikind, &
544 l0_ikind=l0_ikind, qlm_gg=qlm_gg, & ! Qs different
545 rpgf0_s=rpgf0)
546
547 CALL get_gto_basis_set(gto_basis_set=basis_1c_set, &
548 lmax=lmax, lmin=lmin, &
549 maxso=maxso, maxl=maxl, &
550 nset=nset, npgf=npgf)
551
552 nsotot = maxso*nset
553 ALLOCATE (intloc(nsotot, nsotot))
554
555 ! Initialize the local KS integrals
556
557 nch_ik = ncoset(l0_ikind)
558 pab = 1.0_dp
559 max_s_harm = harmonics%max_s_harm
560 llmax = harmonics%llmax
561
562 NULLIFY (intloc_nuc)
563 maxl_nuc = -1
564 max_s_harm_nuc = 0
565 llmax_nuc = -1
566 IF (ASSOCIATED(cneo_potential)) THEN
567 NULLIFY (nuc_basis_set)
568 CALL get_qs_kind(qs_kind_set(ikind), &
569 basis_set=nuc_basis_set, &
570 basis_type="NUC")
571
572 CALL get_gto_basis_set(gto_basis_set=nuc_basis_set, &
573 lmax=lmax_nuc, lmin=lmin_nuc, &
574 maxso=maxso_nuc, maxl=maxl_nuc, &
575 nset=nset_nuc, npgf=npgf_nuc)
576 nsotot_nuc = maxso_nuc*nset_nuc
577 ALLOCATE (intloc_nuc(nsotot_nuc, nsotot_nuc))
578 max_s_harm_nuc = cneo_potential%harmonics%max_s_harm
579 llmax_nuc = cneo_potential%harmonics%llmax
580 END IF
581
582 ALLOCATE (cg_list(2, nsoset(max(maxl, maxl_nuc))**2, &
583 max(max_s_harm, max_s_harm_nuc)), &
584 cg_n_list(max(max_s_harm, max_s_harm_nuc)))
585
586 num_pe = para_env%num_pe
587 mepos = para_env%mepos
588 DO j = 0, num_pe - 1
589 bo = get_limit(nat, num_pe, j)
590 IF (.NOT. grid_distributed .AND. j /= mepos) cycle
591
592 DO iat = bo(1), bo(2)
593 iatom = atom_list(iat)
594 ra(:) = pbc(particle_set(iatom)%r, cell)
595
596 NULLIFY (qlm)
597 CALL get_rho0_mpole(rho0_mpole=rho0_mpole, iat=iatom, qlm_tot=qlm)
598
599 hab = 0.0_dp
600 hdab = 0.0_dp
601 intloc = 0._dp
602 IF (use_virial) THEN
603 my_virial_a = 0.0_dp
604 my_virial_b = 0.0_dp
605 a_hdab = 0.0_dp
606 END IF
607
608 CALL integrate_pgf_product( &
609 l0_ikind, zet0, 0, 0, 0.0_dp, 0, &
610 ra, (/0.0_dp, 0.0_dp, 0.0_dp/), rs_v, &
611 hab, pab, o1=0, o2=0, &
612 radius=rpgf0, &
613 calculate_forces=calculate_forces, &
614 use_virial=use_virial, my_virial_a=my_virial_a, my_virial_b=my_virial_b, &
615 hdab=hdab, a_hdab=a_hdab, use_subpatch=.true., subpatch_pattern=0)
616
617 ! Convert from cartesian to spherical
618 DO lshell = 0, l0_ikind
619 DO is = 1, nso(lshell)
620 iso = is + nsoset(lshell - 1)
621 hab_sph(iso) = 0.0_dp
622 hdab_sph(1:3, iso) = 0.0_dp
623 a_hdab_sph(1:3, 1:3, iso) = 0.0_dp
624 DO ic = 1, nco(lshell)
625 ico = ic + ncoset(lshell - 1)
626 lx = indco(1, ico)
627 ly = indco(2, ico)
628 lz = indco(3, ico)
629 hab_sph(iso) = hab_sph(iso) + &
630 norm_l(lshell)* &
631 orbtramat(lshell)%slm(is, ic)* &
632 hab(ico, 1)
633 IF (calculate_forces) THEN
634 hdab_sph(1:3, iso) = hdab_sph(1:3, iso) + &
635 norm_l(lshell)* &
636 orbtramat(lshell)%slm(is, ic)* &
637 hdab(1:3, ico, 1)
638 END IF
639 IF (use_virial) THEN
640 DO ii = 1, 3
641 DO i = 1, 3
642 a_hdab_sph(i, ii, iso) = a_hdab_sph(i, ii, iso) + &
643 norm_l(lshell)* &
644 orbtramat(lshell)%slm(is, ic)* &
645 a_hdab(i, ii, ico, 1)
646 END DO
647 END DO
648 END IF
649
650 END DO ! ic
651 END DO ! is
652 END DO ! lshell
653
654 m1 = 0
655 DO iset1 = 1, nset
656
657 m2 = 0
658 DO iset2 = 1, nset
659 CALL get_none0_cg_list(harmonics%my_CG, lmin(iset1), lmax(iset1), lmin(iset2), lmax(iset2), &
660 max_s_harm, llmax, cg_list, cg_n_list, max_iso_not0_local)
661 n1 = nsoset(lmax(iset1))
662 DO ipgf1 = 1, npgf(iset1)
663 n2 = nsoset(lmax(iset2))
664 DO ipgf2 = 1, npgf(iset2)
665
666 DO iso = 1, min(nsoset(l0_ikind), max_iso_not0_local)
667 DO icg = 1, cg_n_list(iso)
668 iso1 = cg_list(1, icg, iso)
669 iso2 = cg_list(2, icg, iso)
670
671 ig1 = iso1 + n1*(ipgf1 - 1) + m1
672 ig2 = iso2 + n2*(ipgf2 - 1) + m2
673
674 intloc(ig1, ig2) = intloc(ig1, ig2) + qlm_gg(ig1, ig2, iso)*hab_sph(iso) ! potential times Q
675
676 END DO ! icg
677 END DO ! iso
678
679 END DO ! ipgf2
680 END DO ! ipgf1
681 m2 = m2 + maxso
682 END DO ! iset2
683 m1 = m1 + maxso
684 END DO ! iset1
685
686 IF (ASSOCIATED(cneo_potential)) THEN
687 intloc_nuc = 0.0_dp
688 m1 = 0
689 DO iset1 = 1, nset_nuc
690 n1 = nsoset(lmax_nuc(iset1))
691 m2 = 0
692 DO iset2 = 1, nset_nuc
693 n2 = nsoset(lmax_nuc(iset2))
694 CALL get_none0_cg_list(cneo_potential%harmonics%my_CG, lmin_nuc(iset1), &
695 lmax_nuc(iset1), lmin_nuc(iset2), lmax_nuc(iset2), &
696 max_s_harm_nuc, llmax_nuc, cg_list, cg_n_list, &
697 max_iso_not0_local)
698 DO ipgf1 = 1, npgf_nuc(iset1)
699 DO ipgf2 = 1, npgf_nuc(iset2)
700
701 DO iso = 1, min(nsoset(l0_ikind), max_iso_not0_local)
702 DO icg = 1, cg_n_list(iso)
703 iso1 = cg_list(1, icg, iso)
704 iso2 = cg_list(2, icg, iso)
705
706 ig1 = iso1 + n1*(ipgf1 - 1) + m1
707 ig2 = iso2 + n2*(ipgf2 - 1) + m2
708
709 intloc_nuc(ig1, ig2) = intloc_nuc(ig1, ig2) - cneo_potential%zeff* &
710 cneo_potential%Qlm_gg(ig1, ig2, iso)*hab_sph(iso)
711
712 END DO ! icg
713 END DO ! iso
714
715 END DO ! ipgf2
716 END DO ! ipgf1
717 m2 = m2 + maxso_nuc
718 END DO ! iset2
719 m1 = m1 + maxso_nuc
720 END DO ! iset1
721 END IF
722
723 IF (grid_distributed) THEN
724 ! Sum result over all processors
725 CALL para_env%sum(intloc)
726 IF (ASSOCIATED(cneo_potential)) THEN
727 CALL para_env%sum(intloc_nuc)
728 END IF
729 END IF
730
731 IF (j == mepos) THEN
732 rho_atom => rho_atom_set(iatom)
733 CALL get_rho_atom(rho_atom=rho_atom, ga_vlocal_gb_h=int_local_h, ga_vlocal_gb_s=int_local_s)
734 DO ispin = 1, nspins
735 int_local_h(ispin)%r_coef = int_local_h(ispin)%r_coef + intloc
736 int_local_s(ispin)%r_coef = int_local_s(ispin)%r_coef + intloc
737 END DO
738 IF (ASSOCIATED(cneo_potential)) THEN
739 rhoz_cneo => rhoz_cneo_set(iatom)
740 rhoz_cneo%ga_Vlocal_gb_h = rhoz_cneo%ga_Vlocal_gb_h + intloc_nuc
741 rhoz_cneo%ga_Vlocal_gb_s = rhoz_cneo%ga_Vlocal_gb_s + intloc_nuc
742 END IF
743 END IF
744
745 IF (PRESENT(atener)) THEN
746 DO iso = 1, nsoset(l0_ikind)
747 atener(iatom) = atener(iatom) + 0.5_dp*qlm(iso)*hab_sph(iso)
748 END DO
749 END IF
750
751 IF (calculate_forces) THEN
752 force_tmp(1:3) = 0.0_dp
753 DO iso = 1, nsoset(l0_ikind)
754 force_tmp(1) = force_tmp(1) + qlm(iso)*hdab_sph(1, iso) ! Q here is from local_rho_set
755 force_tmp(2) = force_tmp(2) + qlm(iso)*hdab_sph(2, iso)
756 force_tmp(3) = force_tmp(3) + qlm(iso)*hdab_sph(3, iso)
757 END DO
758 force(ikind)%g0s_Vh_elec(1:3, iat) = force(ikind)%g0s_Vh_elec(1:3, iat) + fscale*force_tmp(1:3)
759 END IF
760 IF (use_virial) THEN
761 my_virial_a = 0.0_dp
762 DO iso = 1, nsoset(l0_ikind)
763 DO ii = 1, 3
764 DO i = 1, 3
765 ! Q from local_rho_set
766 virial%pv_gapw(i, ii) = virial%pv_gapw(i, ii) + fscale*qlm(iso)*a_hdab_sph(i, ii, iso)
767 virial%pv_virial(i, ii) = virial%pv_virial(i, ii) + fscale*qlm(iso)*a_hdab_sph(i, ii, iso)
768 END DO
769 END DO
770 END DO
771 END IF
772
773 END DO
774 END DO
775
776 DEALLOCATE (intloc)
777 IF (ASSOCIATED(intloc_nuc)) DEALLOCATE (intloc_nuc)
778 DEALLOCATE (cg_list, cg_n_list)
779
780 END DO ! ikind
781
782 CALL rs_grid_release(rs_v)
783
784 DEALLOCATE (hab, hdab, hab_sph, hdab_sph, pab, a_hdab, a_hdab_sph)
785
786 CALL timestop(handle)
787
788 IF (rho0_mpole%do_cneo) THEN
789 IF (PRESENT(kforce)) THEN
790 CALL integrate_vhgg_rspace(qs_env, v_rspace, para_env, calculate_forces, &
791 rhoz_cneo_set, kforce)
792 ELSE
793 CALL integrate_vhgg_rspace(qs_env, v_rspace, para_env, calculate_forces, &
794 rhoz_cneo_set)
795 END IF
796 END IF
797
798 END SUBROUTINE integrate_vhg0_rspace
799
800END MODULE qs_rho0_ggrid
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:120
cell_types::pbc
Definition cell_types.F:92
memory_utilities::reallocate
Definition memory_utilities.F:27
pw_methods::pw_axpy
Definition pw_methods.F:164
pw_methods::pw_copy
Definition pw_methods.F:145
pw_methods::pw_integrate_function
Definition pw_methods.F:115
pw_methods::pw_scale
Definition pw_methods.F:93
pw_methods::pw_transfer
Definition pw_methods.F:303
pw_methods::pw_zero
Definition pw_methods.F:82
qs_harmonics_atom::get_none0_cg_list
Definition qs_harmonics_atom.F:54
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
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
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum)
...
Definition basis_set_types.F:630
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
gaussian_gridlevels
Definition gaussian_gridlevels.F:13
gaussian_gridlevels::gaussian_gridlevel
integer function, public gaussian_gridlevel(gridlevel_info, exponent)
...
Definition gaussian_gridlevels.F:148
grid_api
Fortran API for the grid package, which is written in C.
Definition grid_api.F:12
grid_api::grid_func_ab
integer, parameter, public grid_func_ab
Definition grid_api.F:29
grid_api::integrate_pgf_product
subroutine, public integrate_pgf_product(la_max, zeta, la_min, lb_max, zetb, lb_min, ra, rab, rsgrid, hab, pab, o1, o2, radius, calculate_forces, force_a, force_b, compute_tau, use_virial, my_virial_a, my_virial_b, hdab, hadb, a_hdab, use_subpatch, subpatch_pattern)
low level function to compute matrix elements of primitive gaussian functions
Definition grid_api.F:279
grid_api::collocate_pgf_product
subroutine, public collocate_pgf_product(la_max, zeta, la_min, lb_max, zetb, lb_min, ra, rab, scale, pab, o1, o2, rsgrid, ga_gb_function, radius, use_subpatch, subpatch_pattern)
low level collocation of primitive gaussian functions
Definition grid_api.F:119
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::nco
integer, dimension(:), allocatable, public nco
Definition orbital_pointers.F:42
orbital_pointers::nsoset
integer, dimension(:), allocatable, public nsoset
Definition orbital_pointers.F:42
orbital_pointers::ncoset
integer, dimension(:), allocatable, public ncoset
Definition orbital_pointers.F:42
orbital_pointers::indco
integer, dimension(:, :), allocatable, public indco
Definition orbital_pointers.F:43
orbital_pointers::nso
integer, dimension(:), allocatable, public nso
Definition orbital_pointers.F:42
orbital_transformation_matrices
Calculation of the spherical harmonics and the corresponding orbital transformation matrices.
Definition orbital_transformation_matrices.F:17
orbital_transformation_matrices::orbtramat
type(orbtramat_type), dimension(:), pointer, public orbtramat
Definition orbital_transformation_matrices.F:47
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_methods
Definition pw_methods.F:25
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_cneo_ggrid
CNEO soft nuclear densities on the global grid (see J. Chem. Theory Comput. 2025, 21,...
Definition qs_cneo_ggrid.F:15
qs_cneo_ggrid::integrate_vhgg_rspace
subroutine, public integrate_vhgg_rspace(qs_env, v_rspace, para_env, calculate_forces, rhoz_cneo_set, kforce)
...
Definition qs_cneo_ggrid.F:355
qs_cneo_ggrid::rhoz_cneo_s_grid_create
subroutine, public rhoz_cneo_s_grid_create(pw_env, rho0_mpole)
...
Definition qs_cneo_ggrid.F:304
qs_cneo_types
Types used by CNEO-DFT (see J. Chem. Theory Comput. 2025, 21, 16, 7865–7877)
Definition qs_cneo_types.F:15
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, 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, 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, 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:526
qs_force_types
Definition qs_force_types.F:13
qs_harmonics_atom
Definition qs_harmonics_atom.F:8
qs_integrate_potential
Integrate single or product functions over a potential on a RS grid.
Definition qs_integrate_potential.F:22
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, cneo_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:466
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_local_rho_types::get_local_rho
subroutine, public get_local_rho(local_rho_set, rho_atom_set, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set)
...
Definition qs_local_rho_types.F:182
qs_rho0_ggrid
Definition qs_rho0_ggrid.F:8
qs_rho0_ggrid::put_rho0_on_grid
subroutine, public put_rho0_on_grid(qs_env, rho0, tot_rs_int, my_pools, my_rs_grids, my_rs_descs)
...
Definition qs_rho0_ggrid.F:96
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_ggrid::integrate_vhg0_rspace
subroutine, public integrate_vhg0_rspace(qs_env, v_rspace, para_env, calculate_forces, local_rho_set, local_rho_set_2nd, atener, kforce, my_pools, my_rs_descs)
...
Definition qs_rho0_ggrid.F:342
qs_rho0_types
Definition qs_rho0_types.F:8
qs_rho0_types::get_rho0_mpole
subroutine, public get_rho0_mpole(rho0_mpole, g0_h, vg0_h, iat, ikind, lmax_0, l0_ikind, mp_gau_ikind, mp_rho, norm_g0l_h, qlm_gg, qlm_car, qlm_tot, zet0_h, igrid_zet0_s, rpgf0_h, rpgf0_s, max_rpgf0_s, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs)
...
Definition qs_rho0_types.F:449
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
realspace_grid_types
Definition realspace_grid_types.F:18
realspace_grid_types::rs_grid_create
subroutine, public rs_grid_create(rs, desc)
...
Definition realspace_grid_types.F:478
realspace_grid_types::transfer_pw2rs
subroutine, public transfer_pw2rs(rs, pw)
...
Definition realspace_grid_types.F:694
realspace_grid_types::transfer_rs2pw
subroutine, public transfer_rs2pw(rs, pw)
...
Definition realspace_grid_types.F:652
realspace_grid_types::rs_grid_release
subroutine, public rs_grid_release(rs_grid)
releases the given rs grid (see doc/ReferenceCounting.html)
Definition realspace_grid_types.F:2012
realspace_grid_types::rs_grid_zero
subroutine, public rs_grid_zero(rs)
Initialize grid to zero.
Definition realspace_grid_types.F:1905
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_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_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_control_types::dft_control_type
Definition cp_control_types.F:598
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_pool_types::pw_pool_p_type
to create arrays of pools
Definition pw_pool_types.F:135
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_cneo_types::cneo_potential_type
Definition qs_cneo_types.F:53
qs_cneo_types::rhoz_cneo_type
Definition qs_cneo_types.F:29
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_harmonics_atom::harmonics_atom_type
Definition qs_harmonics_atom.F:32
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:45
qs_rho0_types::rho0_mpole_type
Definition qs_rho0_types.F:52
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
realspace_grid_types::realspace_grid_desc_p_type
Definition realspace_grid_types.F:158
realspace_grid_types::realspace_grid_desc_type
Definition realspace_grid_types.F:90
realspace_grid_types::realspace_grid_type
Definition realspace_grid_types.F:136
virial_types::virial_type
Definition virial_types.F:26