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 : ! **************************************************************************************************
9 : !> \brief routines that build the integrals of the Fxc kernel calculated
10 : !> for the atomic density in the basis set of spherical primitives
11 : ! **************************************************************************************************
12 : MODULE qs_fxc_atom
13 : USE atomic_kind_types, ONLY: atomic_kind_type,&
14 : get_atomic_kind
15 : USE basis_set_types, ONLY: gto_basis_set_type
16 : USE cp_control_types, ONLY: dft_control_type
17 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
18 : section_vals_type,&
19 : section_vals_val_get
20 : USE kinds, ONLY: dp
21 : USE message_passing, ONLY: mp_para_env_type
22 : USE qs_environment_types, ONLY: get_qs_env,&
23 : qs_environment_type
24 : USE qs_grid_atom, ONLY: grid_atom_type
25 : USE qs_harmonics_atom, ONLY: harmonics_atom_type
26 : USE qs_kind_types, ONLY: get_qs_kind,&
27 : has_nlcc,&
28 : qs_kind_type
29 : USE qs_rho_atom_types, ONLY: get_rho_atom,&
30 : rho_atom_coeff,&
31 : rho_atom_type
32 : USE qs_vxc_atom_utils, ONLY: &
33 : calc_rho_angular, calc_rho_nlcc, calc_tau_atom, create_tau_basis_cache, dgaVtaudgb, &
34 : gaVxcgb_GC, gaVxcgb_noGC, release_tau_basis_cache, tau_basis_cache_type
35 : USE util, ONLY: get_limit
36 : USE xc_atom, ONLY: fill_rho_set,&
37 : xc_2nd_deriv_of_r,&
38 : xc_rho_set_atom_update
39 : USE xc_derivative_set_types, ONLY: xc_derivative_set_type,&
40 : xc_dset_create,&
41 : xc_dset_release
42 : USE xc_derivatives, ONLY: xc_functionals_get_needs
43 : USE xc_rho_cflags_types, ONLY: xc_rho_cflags_type
44 : USE xc_rho_set_types, ONLY: xc_rho_set_create,&
45 : xc_rho_set_release,&
46 : xc_rho_set_type
47 : #include "./base/base_uses.f90"
48 :
49 : IMPLICIT NONE
50 :
51 : PRIVATE
52 :
53 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_fxc_atom'
54 :
55 : PUBLIC :: fxc_atom_calc
56 :
57 : ! **************************************************************************************************
58 :
59 : CONTAINS
60 :
61 : ! **************************************************************************************************
62 : !> \brief ...
63 : !> \param qs_env ...
64 : !> \param rho_atom_set ...
65 : !> \param rho1_atom_set ...
66 : !> \param xc_section ...
67 : !> \param para_env_ext ...
68 : !> \param do_scale ...
69 : !> \param do_triplet ...
70 : !> \param do_sf ...
71 : !> \param kind_set_external ...
72 : ! **************************************************************************************************
73 6234 : SUBROUTINE fxc_atom_calc(qs_env, rho_atom_set, rho1_atom_set, xc_section, para_env_ext, &
74 : do_scale, do_triplet, do_sf, kind_set_external)
75 :
76 : TYPE(qs_environment_type), POINTER :: qs_env
77 : TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set, rho1_atom_set
78 : TYPE(section_vals_type), POINTER :: xc_section
79 : TYPE(mp_para_env_type), INTENT(IN), OPTIONAL :: para_env_ext
80 : LOGICAL, INTENT(IN), OPTIONAL :: do_scale, do_triplet, do_sf
81 : TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
82 : POINTER :: kind_set_external
83 :
84 : CHARACTER(LEN=*), PARAMETER :: routineN = 'fxc_atom_calc'
85 :
86 : INTEGER :: atom, handle, iatom, ikind, ir, na, &
87 : natom, nr, nspins
88 : INTEGER, DIMENSION(2) :: local_loop_limit
89 : INTEGER, DIMENSION(2, 3) :: bounds
90 6234 : INTEGER, DIMENSION(:), POINTER :: atom_list
91 : LOGICAL :: accint, donlcc, gradient_functional, &
92 : lsd, my_do_sf, nlcc, paw_atom, &
93 : scale_rho, tau_f
94 : REAL(KIND=dp) :: agr, alpha, density_cut, gradient_cut, &
95 : rtot, tau_cut
96 : REAL(KIND=dp), CONTIGUOUS, DIMENSION(:, :, :), &
97 6234 : POINTER :: vtau_h, vtau_s, vxc_h, vxc_s
98 : REAL(KIND=dp), DIMENSION(1, 1, 1) :: rtau
99 : REAL(KIND=dp), DIMENSION(1, 1, 1, 1) :: rrho
100 12468 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: rho_nlcc, weight_h, weight_s
101 18702 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: rho1_h, rho1_s, rho_h, rho_s, tau1_h, &
102 6234 : tau1_s, tau_h, tau_s
103 12468 : REAL(KIND=dp), DIMENSION(:, :, :, :), POINTER :: drho1_h, drho1_s, drho_h, drho_s, vxg_h, &
104 6234 : vxg_s
105 6234 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
106 : TYPE(dft_control_type), POINTER :: dft_control
107 : TYPE(grid_atom_type), POINTER :: grid_atom
108 : TYPE(gto_basis_set_type), POINTER :: basis_1c
109 : TYPE(harmonics_atom_type), POINTER :: harmonics
110 : TYPE(mp_para_env_type), POINTER :: para_env
111 6234 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: my_kind_set, qs_kind_set
112 6234 : TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: dr1_h, dr1_s, dr_h, dr_s, int_hh, &
113 6234 : int_ss, r1_h, r1_s, r_h, r_s
114 6234 : TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: r1_h_d, r1_s_d, r_h_d, r_s_d
115 : TYPE(rho_atom_type), POINTER :: rho1_atom, rho_atom
116 : TYPE(section_vals_type), POINTER :: input, xc_fun_section
117 6234 : TYPE(tau_basis_cache_type) :: tau_basis_cache
118 : TYPE(xc_derivative_set_type) :: deriv_set
119 : TYPE(xc_rho_cflags_type) :: needs
120 : TYPE(xc_rho_set_type) :: rho1_set_h, rho1_set_s, rho_set_h, &
121 : rho_set_s
122 :
123 : ! -------------------------------------------------------------------------
124 :
125 6234 : CALL timeset(routineN, handle)
126 :
127 6234 : NULLIFY (qs_kind_set)
128 6234 : NULLIFY (rho_h, rho_s, drho_h, drho_s, weight_h, weight_s)
129 6234 : NULLIFY (rho1_h, rho1_s, drho1_h, drho1_s)
130 6234 : NULLIFY (vxc_h, vxc_s, vxg_h, vxg_s)
131 6234 : NULLIFY (tau_h, tau_s, tau1_h, tau1_s, vtau_h, vtau_s)
132 6234 : NULLIFY (rho_nlcc)
133 :
134 : CALL get_qs_env(qs_env=qs_env, &
135 : input=input, &
136 : dft_control=dft_control, &
137 : para_env=para_env, &
138 : qs_kind_set=qs_kind_set, &
139 6234 : atomic_kind_set=atomic_kind_set)
140 :
141 6234 : IF (PRESENT(kind_set_external)) THEN
142 726 : my_kind_set => kind_set_external
143 : ELSE
144 5508 : my_kind_set => qs_kind_set
145 : END IF
146 6234 : nlcc = has_nlcc(my_kind_set)
147 :
148 6234 : accint = dft_control%qs_control%gapw_control%accurate_xcint
149 :
150 6234 : CALL section_vals_val_get(input, "DFT%LSD", l_val=lsd)
151 : CALL section_vals_val_get(xc_section, "DENSITY_CUTOFF", &
152 6234 : r_val=density_cut)
153 : CALL section_vals_val_get(xc_section, "GRADIENT_CUTOFF", &
154 6234 : r_val=gradient_cut)
155 : CALL section_vals_val_get(xc_section, "TAU_CUTOFF", &
156 6234 : r_val=tau_cut)
157 :
158 6234 : my_do_sf = .FALSE.
159 6234 : IF (PRESENT(do_sf)) my_do_sf = do_sf
160 :
161 : xc_fun_section => section_vals_get_subs_vals(xc_section, &
162 6234 : "XC_FUNCTIONAL")
163 6234 : IF (lsd) THEN
164 190 : nspins = 2
165 : ELSE
166 6044 : nspins = 1
167 : END IF
168 :
169 6234 : scale_rho = .FALSE.
170 6234 : IF (PRESENT(do_scale)) THEN
171 2864 : IF (do_scale) THEN
172 : ! obscure scaling needed for (some) triplet densities
173 310 : scale_rho = .TRUE.
174 310 : CPASSERT(PRESENT(do_triplet))
175 310 : CPASSERT(do_triplet)
176 310 : CPASSERT(nspins == 1)
177 : END IF
178 : END IF
179 6234 : IF (PRESENT(do_triplet)) THEN
180 2978 : IF (nspins == 1 .AND. do_triplet) lsd = .TRUE.
181 : END IF
182 :
183 : needs = xc_functionals_get_needs(xc_fun_section, lsd=lsd, &
184 6234 : calc_potential=.TRUE.)
185 6234 : gradient_functional = needs%drho .OR. needs%drho_spin
186 6234 : tau_f = (needs%tau .OR. needs%tau_spin)
187 6234 : IF (.NOT. tau_f) rtau = 0.0_dp
188 :
189 : ! Here starts the loop over all the atoms
190 19836 : DO ikind = 1, SIZE(atomic_kind_set)
191 :
192 13602 : NULLIFY (atom_list, harmonics, grid_atom)
193 13602 : CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=natom)
194 : CALL get_qs_kind(my_kind_set(ikind), paw_atom=paw_atom, &
195 13602 : harmonics=harmonics, grid_atom=grid_atom)
196 13602 : CALL get_qs_kind(my_kind_set(ikind), basis_set=basis_1c, basis_type="GAPW_1C")
197 13602 : IF (.NOT. paw_atom) CYCLE
198 :
199 12784 : nr = grid_atom%nr
200 12784 : na = grid_atom%ng_sphere
201 :
202 : ! set integration weights
203 12784 : IF (accint) THEN
204 4908 : weight_h => grid_atom%weight
205 4908 : alpha = dft_control%qs_control%gapw_control%aw(ikind)
206 4908 : IF (ASSOCIATED(grid_atom%gapw_weight_s)) THEN
207 4904 : IF (grid_atom%gapw_weight_alpha /= alpha) DEALLOCATE (grid_atom%gapw_weight_s)
208 : END IF
209 4908 : IF (.NOT. ASSOCIATED(grid_atom%gapw_weight_s)) THEN
210 16 : ALLOCATE (grid_atom%gapw_weight_s(na, nr))
211 204 : DO ir = 1, nr
212 200 : agr = 1.0_dp - EXP(-alpha*grid_atom%rad2(ir))
213 10204 : grid_atom%gapw_weight_s(:, ir) = grid_atom%weight(:, ir)*agr
214 : END DO
215 4 : grid_atom%gapw_weight_alpha = alpha
216 : END IF
217 4908 : weight_s => grid_atom%gapw_weight_s
218 : ELSE
219 7876 : weight_h => grid_atom%weight
220 7876 : weight_s => grid_atom%weight
221 : END IF
222 :
223 : ! Array dimension: here only one dimensional arrays are used,
224 : ! i.e. only the first column of deriv_data is read.
225 : ! The other two dimensions are set to size equal 1.
226 127840 : bounds(1:2, 1:3) = 1
227 12784 : bounds(2, 1) = na
228 12784 : bounds(2, 2) = nr
229 :
230 12784 : CALL xc_dset_create(deriv_set, local_bounds=bounds)
231 : CALL xc_rho_set_create(rho_set_h, bounds, rho_cutoff=density_cut, &
232 12784 : drho_cutoff=gradient_cut, tau_cutoff=tau_cut)
233 : CALL xc_rho_set_create(rho_set_s, bounds, rho_cutoff=density_cut, &
234 12784 : drho_cutoff=gradient_cut, tau_cutoff=tau_cut)
235 : CALL xc_rho_set_create(rho1_set_h, bounds, rho_cutoff=density_cut, &
236 12784 : drho_cutoff=gradient_cut, tau_cutoff=tau_cut)
237 : CALL xc_rho_set_create(rho1_set_s, bounds, rho_cutoff=density_cut, &
238 12784 : drho_cutoff=gradient_cut, tau_cutoff=tau_cut)
239 :
240 : ! allocate the required 3d arrays where to store rho and drho
241 12784 : IF (nspins == 1 .AND. .NOT. lsd) THEN
242 11922 : CALL xc_rho_set_atom_update(rho_set_h, needs, 1, bounds)
243 11922 : CALL xc_rho_set_atom_update(rho1_set_h, needs, 1, bounds)
244 11922 : CALL xc_rho_set_atom_update(rho_set_s, needs, 1, bounds)
245 11922 : CALL xc_rho_set_atom_update(rho1_set_s, needs, 1, bounds)
246 : ELSE
247 862 : CALL xc_rho_set_atom_update(rho_set_h, needs, 2, bounds)
248 862 : CALL xc_rho_set_atom_update(rho1_set_h, needs, 2, bounds)
249 862 : CALL xc_rho_set_atom_update(rho_set_s, needs, 2, bounds)
250 862 : CALL xc_rho_set_atom_update(rho1_set_s, needs, 2, bounds)
251 : END IF
252 :
253 : ALLOCATE (rho_h(1:na, 1:nr, 1:nspins), rho1_h(1:na, 1:nr, 1:nspins), &
254 178976 : rho_s(1:na, 1:nr, 1:nspins), rho1_s(1:na, 1:nr, 1:nspins))
255 :
256 89488 : ALLOCATE (vxc_h(1:na, 1:nr, 1:nspins), vxc_s(1:na, 1:nr, 1:nspins))
257 12784 : vxc_h = 0.0_dp
258 12784 : vxc_s = 0.0_dp
259 :
260 12784 : IF (tau_f) THEN
261 0 : CALL create_tau_basis_cache(tau_basis_cache, grid_atom, basis_1c, harmonics)
262 : ALLOCATE (tau_h(1:na, 1:nr, 1:nspins), tau1_h(1:na, 1:nr, 1:nspins), &
263 0 : tau_s(1:na, 1:nr, 1:nspins), tau1_s(1:na, 1:nr, 1:nspins))
264 0 : ALLOCATE (vtau_h(1:na, 1:nr, 1:nspins), vtau_s(1:na, 1:nr, 1:nspins))
265 : END IF
266 :
267 12784 : IF (gradient_functional) THEN
268 : ALLOCATE (drho_h(1:4, 1:na, 1:nr, 1:nspins), drho1_h(1:4, 1:na, 1:nr, 1:nspins), &
269 128212 : drho_s(1:4, 1:na, 1:nr, 1:nspins), drho1_s(1:4, 1:na, 1:nr, 1:nspins))
270 73264 : ALLOCATE (vxg_h(1:3, 1:na, 1:nr, 1:nspins), vxg_s(1:3, 1:na, 1:nr, 1:nspins))
271 : ELSE
272 : ALLOCATE (drho_h(1, 1, 1, 1), drho1_h(1, 1, 1, 1), &
273 3626 : drho_s(1, 1, 1, 1), drho1_s(1, 1, 1, 1))
274 3626 : ALLOCATE (vxg_h(1, 1, 1, 1), vxg_s(1, 1, 1, 1))
275 3626 : rrho = 0.0_dp
276 : END IF
277 95089646 : vxg_h = 0.0_dp
278 95089646 : vxg_s = 0.0_dp
279 :
280 : ! NLCC: prepare rho and drho of the core charge for this KIND
281 12784 : donlcc = .FALSE.
282 12784 : IF (nlcc) THEN
283 208 : NULLIFY (rho_nlcc)
284 208 : rho_nlcc => my_kind_set(ikind)%nlcc_pot
285 208 : IF (ASSOCIATED(rho_nlcc)) donlcc = .TRUE.
286 : END IF
287 :
288 : ! parallelization
289 12784 : IF (PRESENT(para_env_ext)) THEN
290 6020 : local_loop_limit = get_limit(natom, para_env_ext%num_pe, para_env_ext%mepos)
291 : ELSE
292 6764 : local_loop_limit = get_limit(natom, para_env%num_pe, para_env%mepos)
293 : END IF
294 :
295 21869 : DO iatom = local_loop_limit(1), local_loop_limit(2) !1,natom
296 9085 : atom = atom_list(iatom)
297 :
298 9085 : rho_atom_set(atom)%exc_h = 0.0_dp
299 9085 : rho_atom_set(atom)%exc_s = 0.0_dp
300 9085 : rho1_atom_set(atom)%exc_h = 0.0_dp
301 9085 : rho1_atom_set(atom)%exc_s = 0.0_dp
302 :
303 9085 : rho_atom => rho_atom_set(atom)
304 9085 : rho1_atom => rho1_atom_set(atom)
305 9085 : NULLIFY (r_h, r_s, dr_h, dr_s, r_h_d, r_s_d)
306 9085 : NULLIFY (r1_h, r1_s, dr1_h, dr1_s, r1_h_d, r1_s_d)
307 23822670 : rho_h = 0.0_dp
308 23822670 : rho_s = 0.0_dp
309 23822670 : rho1_h = 0.0_dp
310 23822670 : rho1_s = 0.0_dp
311 9085 : IF (gradient_functional) THEN
312 : CALL get_rho_atom(rho_atom=rho_atom, &
313 : rho_rad_h=r_h, rho_rad_s=r_s, &
314 : drho_rad_h=dr_h, drho_rad_s=dr_s, &
315 6537 : rho_rad_h_d=r_h_d, rho_rad_s_d=r_s_d)
316 : CALL get_rho_atom(rho_atom=rho1_atom, &
317 : rho_rad_h=r1_h, rho_rad_s=r1_s, &
318 : drho_rad_h=dr1_h, drho_rad_s=dr1_s, &
319 6537 : rho_rad_h_d=r1_h_d, rho_rad_s_d=r1_s_d)
320 170122791 : drho_h = 0.0_dp; drho_s = 0.0_dp
321 170122791 : drho1_h = 0.0_dp; drho1_s = 0.0_dp
322 : ELSE
323 : CALL get_rho_atom(rho_atom=rho_atom, &
324 2548 : rho_rad_h=r_h, rho_rad_s=r_s)
325 : CALL get_rho_atom(rho_atom=rho1_atom, &
326 2548 : rho_rad_h=r1_h, rho_rad_s=r1_s)
327 : END IF
328 :
329 9085 : rtot = 0.0_dp
330 :
331 463335 : DO ir = 1, nr
332 : CALL calc_rho_angular(grid_atom, harmonics, nspins, gradient_functional, &
333 : ir, r_h, r_s, rho_h, rho_s, dr_h, dr_s, r_h_d, r_s_d, &
334 454250 : drho_h, drho_s)
335 454250 : IF (donlcc) THEN
336 : CALL calc_rho_nlcc(grid_atom, nspins, gradient_functional, &
337 2600 : ir, rho_nlcc(:, 1), rho_h, rho_s, rho_nlcc(:, 2), drho_h, drho_s)
338 : END IF
339 : CALL calc_rho_angular(grid_atom, harmonics, nspins, gradient_functional, &
340 : ir, r1_h, r1_s, rho1_h, rho1_s, dr1_h, dr1_s, r1_h_d, r1_s_d, &
341 463335 : drho1_h, drho1_s)
342 : END DO
343 9085 : IF (tau_f) THEN
344 0 : CALL calc_tau_atom(tau_h, tau_s, rho_atom, tau_basis_cache, nspins)
345 0 : CALL calc_tau_atom(tau1_h, tau1_s, rho1_atom, tau_basis_cache, nspins)
346 : END IF
347 9085 : IF (scale_rho) THEN
348 926376 : rho_h = 2.0_dp*rho_h
349 926376 : rho_s = 2.0_dp*rho_s
350 363 : IF (gradient_functional) THEN
351 3426696 : drho_h = 2.0_dp*drho_h
352 3426696 : drho_s = 2.0_dp*drho_s
353 : END IF
354 363 : IF (tau_f) THEN
355 0 : tau_h = 2.0_dp*tau_h
356 0 : tau_s = 2.0_dp*tau_s
357 : END IF
358 : END IF
359 :
360 463335 : DO ir = 1, nr
361 463335 : IF (tau_f) THEN
362 0 : CALL fill_rho_set(rho_set_h, lsd, nspins, needs, rho_h, drho_h, tau_h, na, ir)
363 0 : CALL fill_rho_set(rho1_set_h, lsd, nspins, needs, rho1_h, drho1_h, tau1_h, na, ir)
364 0 : CALL fill_rho_set(rho_set_s, lsd, nspins, needs, rho_s, drho_s, tau_s, na, ir)
365 0 : CALL fill_rho_set(rho1_set_s, lsd, nspins, needs, rho1_s, drho1_s, tau1_s, na, ir)
366 454250 : ELSE IF (gradient_functional) THEN
367 326850 : CALL fill_rho_set(rho_set_h, lsd, nspins, needs, rho_h, drho_h, rtau, na, ir)
368 326850 : CALL fill_rho_set(rho1_set_h, lsd, nspins, needs, rho1_h, drho1_h, rtau, na, ir)
369 326850 : CALL fill_rho_set(rho_set_s, lsd, nspins, needs, rho_s, drho_s, rtau, na, ir)
370 326850 : CALL fill_rho_set(rho1_set_s, lsd, nspins, needs, rho1_s, drho1_s, rtau, na, ir)
371 : ELSE
372 127400 : CALL fill_rho_set(rho_set_h, lsd, nspins, needs, rho_h, rrho, rtau, na, ir)
373 127400 : CALL fill_rho_set(rho1_set_h, lsd, nspins, needs, rho1_h, rrho, rtau, na, ir)
374 127400 : CALL fill_rho_set(rho_set_s, lsd, nspins, needs, rho_s, rrho, rtau, na, ir)
375 127400 : CALL fill_rho_set(rho1_set_s, lsd, nspins, needs, rho1_s, rrho, rtau, na, ir)
376 : END IF
377 : END DO
378 :
379 : CALL xc_2nd_deriv_of_r(xc_section=xc_section, &
380 : rho_set=rho_set_h, rho1_set=rho1_set_h, &
381 : deriv_set=deriv_set, &
382 : w=weight_h, vxc=vxc_h, vxg=vxg_h, vtau=vtau_h, do_triplet=do_triplet, &
383 9085 : do_sf=my_do_sf)
384 : CALL xc_2nd_deriv_of_r(xc_section=xc_section, &
385 : rho_set=rho_set_s, rho1_set=rho1_set_s, &
386 : deriv_set=deriv_set, &
387 : w=weight_s, vxc=vxc_s, vxg=vxg_s, vtau=vtau_s, do_triplet=do_triplet, &
388 9085 : do_sf=my_do_sf)
389 :
390 9085 : CALL get_rho_atom(rho_atom=rho1_atom, ga_Vlocal_gb_h=int_hh, ga_Vlocal_gb_s=int_ss)
391 9085 : IF (gradient_functional) THEN
392 : CALL gaVxcgb_GC(vxc_h, vxc_s, vxg_h, vxg_s, int_hh, int_ss, &
393 6537 : grid_atom, basis_1c, harmonics, nspins)
394 : ELSE
395 : CALL gaVxcgb_noGC(vxc_h, vxc_s, int_hh, int_ss, &
396 2548 : grid_atom, basis_1c, harmonics, nspins)
397 : END IF
398 9085 : IF (tau_f) THEN
399 : CALL dgaVtaudgb(vtau_h, vtau_s, int_hh, int_ss, &
400 0 : tau_basis_cache, nspins)
401 : END IF
402 :
403 21869 : NULLIFY (r_h, r_s, dr_h, dr_s)
404 :
405 : END DO
406 :
407 : ! some cleanup
408 12784 : DEALLOCATE (rho_h, rho_s, rho1_h, rho1_s, vxc_h, vxc_s)
409 12784 : DEALLOCATE (drho_h, drho_s, vxg_h, vxg_s)
410 12784 : DEALLOCATE (drho1_h, drho1_s)
411 12784 : IF (tau_f) THEN
412 0 : DEALLOCATE (tau_h, tau_s, tau1_h, tau1_s)
413 0 : DEALLOCATE (vtau_h, vtau_s)
414 0 : CALL release_tau_basis_cache(tau_basis_cache)
415 : END IF
416 :
417 12784 : CALL xc_dset_release(deriv_set)
418 12784 : CALL xc_rho_set_release(rho_set_h)
419 12784 : CALL xc_rho_set_release(rho1_set_h)
420 12784 : CALL xc_rho_set_release(rho_set_s)
421 46222 : CALL xc_rho_set_release(rho1_set_s)
422 : END DO
423 :
424 6234 : CALL timestop(handle)
425 :
426 461316 : END SUBROUTINE fxc_atom_calc
427 :
428 : END MODULE qs_fxc_atom
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