Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 : ! **************************************************************************************************
8 : MODULE 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 :
84 : CONTAINS
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 28226 : 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 28226 : 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 28226 : REAL(KIND=dp), DIMENSION(:), POINTER :: Qlm_c
117 28226 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: pab
118 28226 : 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 28226 : 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 28226 : 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 28226 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
131 : TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
132 28226 : POINTER :: descs
133 : TYPE(realspace_grid_desc_type), POINTER :: desc
134 28226 : TYPE(realspace_grid_type), DIMENSION(:), POINTER :: grids
135 : TYPE(realspace_grid_type), POINTER :: rs_grid
136 :
137 28226 : CALL timeset(routineN, handle)
138 :
139 28226 : NULLIFY (atomic_kind_set, qs_kind_set, cores, pab, Qlm_c)
140 :
141 28226 : 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 28226 : pw_env=pw_env, cell=cell)
148 28226 : eps_rho_rspace = dft_control%qs_control%eps_rho_rspace
149 :
150 28226 : NULLIFY (descs, pw_pools)
151 28226 : CALL pw_env_get(pw_env=pw_env, rs_descs=descs, rs_grids=grids, pw_pools=pw_pools)
152 28226 : auxbas_grid = pw_env%auxbas_grid
153 :
154 28226 : 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 28226 : rho0_s_rs=rho0_s_rs)
159 :
160 : ! *** set up the rs grid at level igrid
161 28226 : NULLIFY (rs_grid, desc, pw_pool)
162 : ! IF present, overwrite qs grid for new pool
163 28226 : IF (PRESENT(my_pools)) THEN
164 2282 : desc => my_rs_descs(igrid)%rs_desc
165 2282 : rs_grid => my_rs_grids(igrid)
166 2282 : pw_pool => my_pools(igrid)%pool
167 : ELSE
168 25944 : desc => descs(igrid)%rs_desc
169 25944 : rs_grid => grids(igrid)
170 25944 : pw_pool => pw_pools(igrid)%pool
171 : END IF
172 :
173 28226 : CPASSERT(ASSOCIATED(desc))
174 28226 : CPASSERT(ASSOCIATED(pw_pool))
175 :
176 28226 : IF (igrid /= auxbas_grid) THEN
177 12 : CALL pw_pool%create_pw(coeff_rspace)
178 12 : CALL pw_pool%create_pw(coeff_gspace)
179 : END IF
180 28226 : CALL rs_grid_zero(rs_grid)
181 :
182 28226 : nch_max = ncoset(lmax0)
183 :
184 84678 : ALLOCATE (pab(nch_max, 1))
185 :
186 84276 : DO ikind = 1, SIZE(atomic_kind_set)
187 56050 : CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=nat)
188 56050 : CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom)
189 :
190 56050 : 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 53756 : rpgf0_s=rpgf0)
194 :
195 53756 : nch_ik = ncoset(l0_ikind)
196 690814 : pab = 0.0_dp
197 :
198 53756 : CALL reallocate(cores, 1, nat)
199 53756 : npme = 0
200 137994 : cores = 0
201 :
202 137994 : DO iat = 1, nat
203 84238 : iatom = atom_list(iat)
204 84238 : ra(:) = pbc(particle_set(iatom)%r, cell)
205 137994 : IF (rs_grid%desc%parallel .AND. .NOT. rs_grid%desc%distributed) THEN
206 : ! replicated realspace grid, split the atoms up between procs
207 84238 : IF (MODULO(nat, rs_grid%desc%group_size) == rs_grid%desc%my_pos) THEN
208 42119 : npme = npme + 1
209 42119 : cores(npme) = iat
210 : END IF
211 : ELSE
212 0 : npme = npme + 1
213 0 : cores(npme) = iat
214 : END IF
215 :
216 : END DO
217 :
218 : ithread = 0
219 233907 : DO j = 1, npme
220 :
221 42119 : iat = cores(j)
222 42119 : iatom = atom_list(iat)
223 :
224 42119 : CALL get_rho0_mpole(rho0_mpole=rho0, iat=iatom, Qlm_car=Qlm_c)
225 :
226 829888 : pab(1:nch_ik, 1) = Qlm_c(1:nch_ik)
227 :
228 42119 : 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 98169 : use_subpatch=.TRUE., subpatch_pattern=0)
235 :
236 : END DO ! j
237 :
238 : END DO ! ikind
239 :
240 28226 : IF (ASSOCIATED(cores)) THEN
241 27984 : DEALLOCATE (cores)
242 : END IF
243 :
244 28226 : DEALLOCATE (pab)
245 :
246 28226 : IF (igrid /= auxbas_grid) THEN
247 12 : CALL transfer_rs2pw(rs_grid, coeff_rspace)
248 12 : CALL pw_zero(rho0_s_gs)
249 12 : CALL pw_transfer(coeff_rspace, coeff_gspace)
250 12 : CALL pw_axpy(coeff_gspace, rho0_s_gs)
251 :
252 12 : tot_rs_int = pw_integrate_function(coeff_rspace, isign=-1)
253 :
254 12 : CALL pw_pool%give_back_pw(coeff_rspace)
255 12 : CALL pw_pool%give_back_pw(coeff_gspace)
256 : ELSE
257 :
258 28214 : CALL pw_pool%create_pw(rho0_r_tmp)
259 :
260 28214 : CALL transfer_rs2pw(rs_grid, rho0_r_tmp)
261 :
262 28214 : tot_rs_int = pw_integrate_function(rho0_r_tmp, isign=-1)
263 :
264 28214 : CALL pw_transfer(rho0_r_tmp, rho0_s_rs)
265 28214 : CALL pw_pool%give_back_pw(rho0_r_tmp)
266 :
267 28214 : CALL pw_zero(rho0_s_gs)
268 28214 : CALL pw_transfer(rho0_s_rs, rho0_s_gs)
269 : END IF
270 28226 : CALL timestop(handle)
271 :
272 56452 : END SUBROUTINE put_rho0_on_grid
273 :
274 : ! **************************************************************************************************
275 : !> \brief ...
276 : !> \param pw_env ...
277 : !> \param rho0_mpole ...
278 : ! **************************************************************************************************
279 4912 : 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 4912 : CALL timeset(routineN, handle)
290 :
291 4912 : CPASSERT(ASSOCIATED(pw_env))
292 :
293 4912 : NULLIFY (auxbas_pw_pool)
294 4912 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
295 4912 : CPASSERT(ASSOCIATED(auxbas_pw_pool))
296 :
297 : ! reallocate rho0 on the global grid in real and reciprocal space
298 4912 : CPASSERT(ASSOCIATED(rho0_mpole))
299 :
300 : ! rho0 density in real space
301 4912 : IF (ASSOCIATED(rho0_mpole%rho0_s_rs)) THEN
302 1286 : CALL rho0_mpole%rho0_s_rs%release()
303 : ELSE
304 3626 : ALLOCATE (rho0_mpole%rho0_s_rs)
305 : END IF
306 4912 : CALL auxbas_pw_pool%create_pw(rho0_mpole%rho0_s_rs)
307 :
308 : ! rho0 density in reciprocal space
309 4912 : IF (ASSOCIATED(rho0_mpole%rho0_s_gs)) THEN
310 1286 : CALL rho0_mpole%rho0_s_gs%release()
311 : ELSE
312 3626 : ALLOCATE (rho0_mpole%rho0_s_gs)
313 : END IF
314 4912 : CALL auxbas_pw_pool%create_pw(rho0_mpole%rho0_s_gs)
315 :
316 : ! Find the grid level suitable for rho0_soft
317 4912 : rho0_mpole%igrid_zet0_s = gaussian_gridlevel(pw_env%gridlevel_info, 2.0_dp*rho0_mpole%zet0_h)
318 :
319 4912 : CALL timestop(handle)
320 :
321 4912 : IF (rho0_mpole%do_cneo) THEN
322 16 : CALL rhoz_cneo_s_grid_create(pw_env, rho0_mpole)
323 : END IF
324 :
325 4912 : 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 25680 : SUBROUTINE integrate_vhg0_rspace(qs_env, v_rspace, para_env, calculate_forces, local_rho_set, &
341 25680 : 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 25680 : INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list
363 25680 : INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: cg_list
364 25680 : INTEGER, DIMENSION(:), POINTER :: atom_list, lmax, lmax_nuc, lmin, &
365 25680 : 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 25680 : REAL(KIND=dp), DIMENSION(:), POINTER :: hab_sph, norm_l, Qlm
371 25680 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: hab, hdab_sph, intloc, intloc_nuc, pab
372 25680 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: a_hdab_sph, hdab, Qlm_gg
373 25680 : REAL(KIND=dp), DIMENSION(:, :, :, :), POINTER :: a_hdab
374 25680 : 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 25680 : 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 25680 : 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 25680 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force
387 25680 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
388 : TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
389 25680 : POINTER :: rs_descs
390 : TYPE(realspace_grid_desc_type), POINTER :: rs_desc
391 513600 : TYPE(realspace_grid_type) :: rs_v
392 : TYPE(rho0_mpole_type), POINTER :: rho0_mpole
393 25680 : TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: int_local_h, int_local_s
394 25680 : TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
395 : TYPE(rho_atom_type), POINTER :: rho_atom
396 25680 : 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 25680 : 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 25680 : NULLIFY (atomic_kind_set, qs_kind_set, dft_control, particle_set)
412 25680 : 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 25680 : virial=virial)
425 :
426 25680 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
427 :
428 25680 : 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 25680 : IF (PRESENT(local_rho_set)) THEN
444 : CALL get_local_rho(local_rho_set, rho0_mpole=rho0_mpole, rho_atom_set=rho_atom_set, &
445 4666 : rhoz_cneo_set=rhoz_cneo_set)
446 : END IF
447 : ! Q from rho0_mpole of local_rho_set
448 : ! for TDDFT forces we need mixed potential / integral space
449 : ! potential stored on local_rho_set_2nd
450 25680 : IF (PRESENT(local_rho_set_2nd)) THEN
451 352 : CALL get_local_rho(local_rho_set_2nd, rho_atom_set=rho_atom_set)
452 : END IF
453 : CALL get_rho0_mpole(rho0_mpole=rho0_mpole, lmax_0=lmax0, &
454 : zet0_h=zet0, igrid_zet0_s=igrid, &
455 25680 : norm_g0l_h=norm_l)
456 :
457 : ! Setup of the potential on the multigrids
458 25680 : NULLIFY (rs_descs, pw_pools)
459 25680 : CPASSERT(ASSOCIATED(pw_env))
460 25680 : CALL pw_env_get(pw_env, rs_descs=rs_descs, pw_pools=pw_pools)
461 :
462 : ! Assign from pw_env
463 25680 : auxbas_grid = pw_env%auxbas_grid
464 :
465 : ! IF present, overwrite qs grid for new pool
466 : ! Get the potential on the right grid
467 25680 : IF (PRESENT(my_pools)) THEN
468 50 : rs_desc => my_rs_descs(igrid)%rs_desc
469 50 : pw_pool => my_pools(igrid)%pool
470 : ELSE
471 25630 : rs_desc => rs_descs(igrid)%rs_desc
472 25630 : pw_pool => pw_pools(igrid)%pool
473 : END IF
474 :
475 25680 : CALL pw_pool%create_pw(coeff_gspace)
476 25680 : CALL pw_pool%create_pw(coeff_rspace)
477 :
478 25680 : IF (igrid /= auxbas_grid) THEN
479 12 : pw_aux => pw_pools(auxbas_grid)%pool
480 12 : CALL pw_aux%create_pw(coeff_gaux)
481 12 : CALL pw_transfer(v_rspace, coeff_gaux)
482 12 : CALL pw_copy(coeff_gaux, coeff_gspace)
483 12 : CALL pw_transfer(coeff_gspace, coeff_rspace)
484 12 : CALL pw_aux%give_back_pw(coeff_gaux)
485 12 : CALL pw_aux%create_pw(coeff_raux)
486 12 : fscale = coeff_rspace%pw_grid%dvol/coeff_raux%pw_grid%dvol
487 12 : CALL pw_scale(coeff_rspace, fscale)
488 12 : CALL pw_aux%give_back_pw(coeff_raux)
489 : ELSE
490 :
491 25668 : IF (coeff_gspace%pw_grid%spherical) THEN
492 0 : CALL pw_transfer(v_rspace, coeff_gspace)
493 0 : CALL pw_transfer(coeff_gspace, coeff_rspace)
494 : ELSE
495 25668 : CALL pw_copy(v_rspace, coeff_rspace)
496 : END IF
497 : END IF
498 25680 : CALL pw_pool%give_back_pw(coeff_gspace)
499 :
500 : ! Setup the rs grid at level igrid
501 25680 : CALL rs_grid_create(rs_v, rs_desc)
502 25680 : CALL rs_grid_zero(rs_v)
503 25680 : CALL transfer_pw2rs(rs_v, coeff_rspace)
504 :
505 25680 : CALL pw_pool%give_back_pw(coeff_rspace)
506 :
507 : ! Now the potential is on the right grid => integration
508 :
509 25680 : eps_rho_rspace = dft_control%qs_control%eps_rho_rspace
510 :
511 : ! Allocate work storage
512 :
513 25680 : NULLIFY (hab, hab_sph, hdab, hdab_sph, pab, a_hdab, a_hdab_sph)
514 25680 : nch_max = ncoset(lmax0)
515 25680 : CALL reallocate(hab, 1, nch_max, 1, 1)
516 25680 : CALL reallocate(hab_sph, 1, nch_max)
517 25680 : CALL reallocate(hdab, 1, 3, 1, nch_max, 1, 1)
518 25680 : CALL reallocate(hdab_sph, 1, 3, 1, nch_max)
519 25680 : CALL reallocate(a_hdab, 1, 3, 1, 3, 1, nch_max, 1, 1)
520 25680 : CALL reallocate(a_hdab_sph, 1, 3, 1, 3, 1, nch_max)
521 25680 : CALL reallocate(pab, 1, nch_max, 1, 1)
522 :
523 25680 : ncurr = -1
524 :
525 25680 : grid_distributed = rs_v%desc%distributed
526 :
527 25680 : fscale = 1.0_dp
528 25680 : IF (PRESENT(kforce)) THEN
529 88 : fscale = kforce
530 : END IF
531 :
532 76180 : DO ikind = 1, SIZE(atomic_kind_set, 1)
533 50500 : NULLIFY (basis_1c_set, atom_list, harmonics, cneo_potential)
534 50500 : CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=nat)
535 : CALL get_qs_kind(qs_kind_set(ikind), &
536 : basis_set=basis_1c_set, basis_type="GAPW_1C", &
537 : paw_atom=paw_atom, &
538 : harmonics=harmonics, &
539 50500 : cneo_potential=cneo_potential)
540 :
541 50500 : IF (.NOT. paw_atom) CYCLE
542 :
543 48304 : NULLIFY (Qlm_gg, lmax, npgf)
544 : CALL get_rho0_mpole(rho0_mpole=rho0_mpole, ikind=ikind, &
545 : l0_ikind=l0_ikind, Qlm_gg=Qlm_gg, & ! Qs different
546 48304 : rpgf0_s=rpgf0)
547 :
548 : CALL get_gto_basis_set(gto_basis_set=basis_1c_set, &
549 : lmax=lmax, lmin=lmin, &
550 : maxso=maxso, maxl=maxl, &
551 48304 : nset=nset, npgf=npgf)
552 :
553 48304 : nsotot = maxso*nset
554 193216 : ALLOCATE (intloc(nsotot, nsotot))
555 :
556 : ! Initialize the local KS integrals
557 :
558 48304 : nch_ik = ncoset(l0_ikind)
559 616990 : pab = 1.0_dp
560 48304 : max_s_harm = harmonics%max_s_harm
561 48304 : llmax = harmonics%llmax
562 :
563 48304 : NULLIFY (intloc_nuc)
564 48304 : maxl_nuc = -1
565 48304 : max_s_harm_nuc = 0
566 48304 : llmax_nuc = -1
567 48304 : IF (ASSOCIATED(cneo_potential)) THEN
568 48 : NULLIFY (nuc_basis_set)
569 : CALL get_qs_kind(qs_kind_set(ikind), &
570 : basis_set=nuc_basis_set, &
571 48 : basis_type="NUC")
572 :
573 : CALL get_gto_basis_set(gto_basis_set=nuc_basis_set, &
574 : lmax=lmax_nuc, lmin=lmin_nuc, &
575 : maxso=maxso_nuc, maxl=maxl_nuc, &
576 48 : nset=nset_nuc, npgf=npgf_nuc)
577 48 : nsotot_nuc = maxso_nuc*nset_nuc
578 192 : ALLOCATE (intloc_nuc(nsotot_nuc, nsotot_nuc))
579 48 : max_s_harm_nuc = cneo_potential%harmonics%max_s_harm
580 96 : llmax_nuc = cneo_potential%harmonics%llmax
581 : END IF
582 :
583 0 : ALLOCATE (cg_list(2, nsoset(MAX(maxl, maxl_nuc))**2, &
584 : MAX(max_s_harm, max_s_harm_nuc)), &
585 289824 : cg_n_list(MAX(max_s_harm, max_s_harm_nuc)))
586 :
587 48304 : num_pe = para_env%num_pe
588 48304 : mepos = para_env%mepos
589 144912 : DO j = 0, num_pe - 1
590 96608 : bo = get_limit(nat, num_pe, j)
591 96608 : IF (.NOT. grid_distributed .AND. j /= mepos) CYCLE
592 :
593 134770 : DO iat = bo(1), bo(2)
594 38162 : iatom = atom_list(iat)
595 38162 : ra(:) = pbc(particle_set(iatom)%r, cell)
596 :
597 38162 : NULLIFY (Qlm)
598 38162 : CALL get_rho0_mpole(rho0_mpole=rho0_mpole, iat=iatom, Qlm_tot=Qlm)
599 :
600 479819 : hab = 0.0_dp
601 1690304 : hdab = 0.0_dp
602 133280996 : intloc = 0._dp
603 38162 : IF (use_virial) THEN
604 931 : my_virial_a = 0.0_dp
605 931 : my_virial_b = 0.0_dp
606 116340 : a_hdab = 0.0_dp
607 : END IF
608 :
609 : CALL integrate_pgf_product( &
610 : l0_ikind, zet0, 0, 0, 0.0_dp, 0, &
611 : ra, [0.0_dp, 0.0_dp, 0.0_dp], rs_v, &
612 : hab, pab, o1=0, o2=0, &
613 : radius=rpgf0, &
614 : calculate_forces=calculate_forces, &
615 : use_virial=use_virial, my_virial_a=my_virial_a, my_virial_b=my_virial_b, &
616 38162 : hdab=hdab, a_hdab=a_hdab, use_subpatch=.TRUE., subpatch_pattern=0)
617 :
618 : ! Convert from cartesian to spherical
619 140378 : DO lshell = 0, l0_ikind
620 439420 : DO is = 1, nso(lshell)
621 299042 : iso = is + nsoset(lshell - 1)
622 299042 : hab_sph(iso) = 0.0_dp
623 1196168 : hdab_sph(1:3, iso) = 0.0_dp
624 3887546 : a_hdab_sph(1:3, 1:3, iso) = 0.0_dp
625 1785251 : DO ic = 1, nco(lshell)
626 1383993 : ico = ic + ncoset(lshell - 1)
627 1383993 : lx = indco(1, ico)
628 1383993 : ly = indco(2, ico)
629 1383993 : lz = indco(3, ico)
630 : hab_sph(iso) = hab_sph(iso) + &
631 : norm_l(lshell)* &
632 : orbtramat(lshell)%slm(is, ic)* &
633 1383993 : hab(ico, 1)
634 1383993 : IF (calculate_forces) THEN
635 : hdab_sph(1:3, iso) = hdab_sph(1:3, iso) + &
636 : norm_l(lshell)* &
637 : orbtramat(lshell)%slm(is, ic)* &
638 539152 : hdab(1:3, ico, 1)
639 : END IF
640 1683035 : IF (use_virial) THEN
641 140224 : DO ii = 1, 3
642 455728 : DO i = 1, 3
643 : a_hdab_sph(i, ii, iso) = a_hdab_sph(i, ii, iso) + &
644 : norm_l(lshell)* &
645 : orbtramat(lshell)%slm(is, ic)* &
646 420672 : a_hdab(i, ii, ico, 1)
647 : END DO
648 : END DO
649 : END IF
650 :
651 : END DO ! ic
652 : END DO ! is
653 : END DO ! lshell
654 :
655 : m1 = 0
656 133960 : DO iset1 = 1, nset
657 :
658 : m2 = 0
659 411490 : DO iset2 = 1, nset
660 : CALL get_none0_cg_list(harmonics%my_CG, lmin(iset1), lmax(iset1), lmin(iset2), lmax(iset2), &
661 315692 : max_s_harm, llmax, cg_list, cg_n_list, max_iso_not0_local)
662 315692 : n1 = nsoset(lmax(iset1))
663 1100315 : DO ipgf1 = 1, npgf(iset1)
664 784623 : n2 = nsoset(lmax(iset2))
665 3330504 : DO ipgf2 = 1, npgf(iset2)
666 :
667 14757422 : DO iso = 1, MIN(nsoset(l0_ikind), max_iso_not0_local)
668 35679709 : DO icg = 1, cg_n_list(iso)
669 21706910 : iso1 = cg_list(1, icg, iso)
670 21706910 : iso2 = cg_list(2, icg, iso)
671 :
672 21706910 : ig1 = iso1 + n1*(ipgf1 - 1) + m1
673 21706910 : ig2 = iso2 + n2*(ipgf2 - 1) + m2
674 :
675 33449520 : intloc(ig1, ig2) = intloc(ig1, ig2) + Qlm_gg(ig1, ig2, iso)*hab_sph(iso) ! potential times Q
676 :
677 : END DO ! icg
678 : END DO ! iso
679 :
680 : END DO ! ipgf2
681 : END DO ! ipgf1
682 727182 : m2 = m2 + maxso
683 : END DO ! iset2
684 133960 : m1 = m1 + maxso
685 : END DO ! iset1
686 :
687 38162 : IF (ASSOCIATED(cneo_potential)) THEN
688 305578 : intloc_nuc = 0.0_dp
689 46 : m1 = 0
690 460 : DO iset1 = 1, nset_nuc
691 414 : n1 = nsoset(lmax_nuc(iset1))
692 414 : m2 = 0
693 4140 : DO iset2 = 1, nset_nuc
694 3726 : n2 = nsoset(lmax_nuc(iset2))
695 : CALL get_none0_cg_list(cneo_potential%harmonics%my_CG, lmin_nuc(iset1), &
696 : lmax_nuc(iset1), lmin_nuc(iset2), lmax_nuc(iset2), &
697 : max_s_harm_nuc, llmax_nuc, cg_list, cg_n_list, &
698 3726 : max_iso_not0_local)
699 7452 : DO ipgf1 = 1, npgf_nuc(iset1)
700 11178 : DO ipgf2 = 1, npgf_nuc(iset2)
701 :
702 29578 : DO iso = 1, MIN(nsoset(l0_ikind), max_iso_not0_local)
703 50968 : DO icg = 1, cg_n_list(iso)
704 25116 : iso1 = cg_list(1, icg, iso)
705 25116 : iso2 = cg_list(2, icg, iso)
706 :
707 25116 : ig1 = iso1 + n1*(ipgf1 - 1) + m1
708 25116 : ig2 = iso2 + n2*(ipgf2 - 1) + m2
709 :
710 : intloc_nuc(ig1, ig2) = intloc_nuc(ig1, ig2) - cneo_potential%zeff* &
711 47242 : cneo_potential%Qlm_gg(ig1, ig2, iso)*hab_sph(iso)
712 :
713 : END DO ! icg
714 : END DO ! iso
715 :
716 : END DO ! ipgf2
717 : END DO ! ipgf1
718 7866 : m2 = m2 + maxso_nuc
719 : END DO ! iset2
720 460 : m1 = m1 + maxso_nuc
721 : END DO ! iset1
722 : END IF
723 :
724 38162 : IF (grid_distributed) THEN
725 : ! Sum result over all processors
726 0 : CALL para_env%sum(intloc)
727 0 : IF (ASSOCIATED(cneo_potential)) THEN
728 0 : CALL para_env%sum(intloc_nuc)
729 : END IF
730 : END IF
731 :
732 38162 : IF (j == mepos) THEN
733 38162 : rho_atom => rho_atom_set(iatom)
734 38162 : CALL get_rho_atom(rho_atom=rho_atom, ga_Vlocal_gb_h=int_local_h, ga_Vlocal_gb_s=int_local_s)
735 81509 : DO ispin = 1, nspins
736 289914986 : int_local_h(ispin)%r_coef = int_local_h(ispin)%r_coef + intloc
737 289953148 : int_local_s(ispin)%r_coef = int_local_s(ispin)%r_coef + intloc
738 : END DO
739 38162 : IF (ASSOCIATED(cneo_potential)) THEN
740 46 : rhoz_cneo => rhoz_cneo_set(iatom)
741 611156 : rhoz_cneo%ga_Vlocal_gb_h = rhoz_cneo%ga_Vlocal_gb_h + intloc_nuc
742 611156 : rhoz_cneo%ga_Vlocal_gb_s = rhoz_cneo%ga_Vlocal_gb_s + intloc_nuc
743 : END IF
744 : END IF
745 :
746 38162 : IF (PRESENT(atener)) THEN
747 178 : DO iso = 1, nsoset(l0_ikind)
748 178 : atener(iatom) = atener(iatom) + 0.5_dp*Qlm(iso)*hab_sph(iso)
749 : END DO
750 : END IF
751 :
752 38162 : IF (calculate_forces) THEN
753 1640 : force_tmp(1:3) = 0.0_dp
754 15752 : DO iso = 1, nsoset(l0_ikind)
755 14112 : force_tmp(1) = force_tmp(1) + Qlm(iso)*hdab_sph(1, iso) ! Q here is from local_rho_set
756 14112 : force_tmp(2) = force_tmp(2) + Qlm(iso)*hdab_sph(2, iso)
757 15752 : force_tmp(3) = force_tmp(3) + Qlm(iso)*hdab_sph(3, iso)
758 : END DO
759 6560 : force(ikind)%g0s_Vh_elec(1:3, iat) = force(ikind)%g0s_Vh_elec(1:3, iat) + fscale*force_tmp(1:3)
760 : END IF
761 134770 : IF (use_virial) THEN
762 931 : my_virial_a = 0.0_dp
763 8862 : DO iso = 1, nsoset(l0_ikind)
764 32655 : DO ii = 1, 3
765 103103 : DO i = 1, 3
766 : ! Q from local_rho_set
767 71379 : virial%pv_gapw(i, ii) = virial%pv_gapw(i, ii) + fscale*Qlm(iso)*a_hdab_sph(i, ii, iso)
768 95172 : virial%pv_virial(i, ii) = virial%pv_virial(i, ii) + fscale*Qlm(iso)*a_hdab_sph(i, ii, iso)
769 : END DO
770 : END DO
771 : END DO
772 : END IF
773 :
774 : END DO
775 : END DO
776 :
777 48304 : DEALLOCATE (intloc)
778 48304 : IF (ASSOCIATED(intloc_nuc)) DEALLOCATE (intloc_nuc)
779 174984 : DEALLOCATE (cg_list, cg_n_list)
780 :
781 : END DO ! ikind
782 :
783 25680 : CALL rs_grid_release(rs_v)
784 :
785 25680 : DEALLOCATE (hab, hdab, hab_sph, hdab_sph, pab, a_hdab, a_hdab_sph)
786 :
787 25680 : CALL timestop(handle)
788 :
789 25680 : IF (rho0_mpole%do_cneo) THEN
790 48 : IF (PRESENT(kforce)) THEN
791 : CALL integrate_vhgg_rspace(qs_env, v_rspace, para_env, calculate_forces, &
792 0 : rhoz_cneo_set, kforce)
793 : ELSE
794 : CALL integrate_vhgg_rspace(qs_env, v_rspace, para_env, calculate_forces, &
795 48 : rhoz_cneo_set)
796 : END IF
797 : END IF
798 :
799 51360 : END SUBROUTINE integrate_vhg0_rspace
800 :
801 : END MODULE qs_rho0_ggrid
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