Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Utility subroutine for qs energy calculation
10 : !> \par History
11 : !> none
12 : !> \author MK (29.10.2002)
13 : ! **************************************************************************************************
14 : MODULE qs_energy_utils
15 : USE atomic_kind_types, ONLY: atomic_kind_type
16 : USE atprop_types, ONLY: atprop_array_add,&
17 : atprop_array_init,&
18 : atprop_type
19 : USE cp_control_types, ONLY: dft_control_type
20 : USE cp_control_utils, ONLY: read_ddapc_section
21 : USE cp_dbcsr_api, ONLY: dbcsr_copy,&
22 : dbcsr_create,&
23 : dbcsr_p_type,&
24 : dbcsr_release,&
25 : dbcsr_set
26 : USE et_coupling, ONLY: calc_et_coupling
27 : USE et_coupling_proj, ONLY: calc_et_coupling_proj
28 : USE hartree_local_methods, ONLY: Vh_1c_gg_integrals
29 : USE hartree_local_types, ONLY: ecoul_1center_type
30 : USE input_section_types, ONLY: section_vals_get,&
31 : section_vals_get_subs_vals,&
32 : section_vals_type
33 : USE kinds, ONLY: dp
34 : USE message_passing, ONLY: mp_para_env_type
35 : USE mulliken, ONLY: atom_trace
36 : USE post_scf_bandstructure_methods, ONLY: post_scf_bandstructure
37 : USE pw_env_types, ONLY: pw_env_get,&
38 : pw_env_type
39 : USE pw_methods, ONLY: pw_axpy,&
40 : pw_scale
41 : USE pw_pool_types, ONLY: pw_pool_type
42 : USE pw_types, ONLY: pw_r3d_rs_type
43 : USE qs_core_hamiltonian, ONLY: core_matrices
44 : USE qs_dispersion_types, ONLY: qs_dispersion_type
45 : USE qs_energy_types, ONLY: qs_energy_type
46 : USE qs_environment_types, ONLY: get_qs_env,&
47 : qs_environment_type
48 : USE qs_integrate_potential, ONLY: integrate_v_core_rspace,&
49 : integrate_v_rspace
50 : USE qs_kind_types, ONLY: qs_kind_type
51 : USE qs_ks_atom, ONLY: update_ks_atom
52 : USE qs_ks_methods, ONLY: qs_ks_update_qs_env
53 : USE qs_ks_types, ONLY: qs_ks_env_type
54 : USE qs_linres_module, ONLY: linres_calculation_low
55 : USE qs_local_rho_types, ONLY: local_rho_type
56 : USE qs_rho0_ggrid, ONLY: integrate_vhg0_rspace
57 : USE qs_rho_atom_types, ONLY: rho_atom_type,&
58 : zero_rho_atom_integrals
59 : USE qs_rho_types, ONLY: qs_rho_get,&
60 : qs_rho_type
61 : USE qs_scf, ONLY: scf
62 : USE qs_tddfpt2_methods, ONLY: tddfpt
63 : USE qs_vxc, ONLY: qs_xc_density
64 : USE qs_vxc_atom, ONLY: calculate_vxc_atom
65 : USE rixs_methods, ONLY: rixs
66 : USE tip_scan_methods, ONLY: tip_scanning
67 : USE xas_methods, ONLY: xas
68 : USE xas_tdp_methods, ONLY: xas_tdp
69 : USE xc_derivatives, ONLY: xc_functionals_get_needs
70 : USE xc_rho_cflags_types, ONLY: xc_rho_cflags_type
71 : #include "./base/base_uses.f90"
72 :
73 : IMPLICIT NONE
74 :
75 : PRIVATE
76 :
77 : ! *** Global parameters ***
78 :
79 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_energy_utils'
80 :
81 : PUBLIC :: qs_energies_properties
82 :
83 : CONTAINS
84 :
85 : ! **************************************************************************************************
86 : !> \brief Refactoring of qs_energies_scf. Moves computation of properties
87 : !> into separate subroutine
88 : !> \param qs_env ...
89 : !> \param calc_forces ...
90 : !> \par History
91 : !> 05.2013 created [Florian Schiffmann]
92 : ! **************************************************************************************************
93 :
94 86804 : SUBROUTINE qs_energies_properties(qs_env, calc_forces)
95 : TYPE(qs_environment_type), POINTER :: qs_env
96 : LOGICAL, INTENT(IN) :: calc_forces
97 :
98 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_energies_properties'
99 :
100 : INTEGER :: handle, natom
101 : LOGICAL :: do_et, do_et_proj, &
102 : do_post_scf_bandstructure, do_tip_scan
103 : REAL(KIND=dp) :: ekts
104 : TYPE(atprop_type), POINTER :: atprop
105 : TYPE(dft_control_type), POINTER :: dft_control
106 : TYPE(mp_para_env_type), POINTER :: para_env
107 : TYPE(pw_env_type), POINTER :: pw_env
108 : TYPE(pw_r3d_rs_type), POINTER :: v_hartree_rspace
109 : TYPE(qs_energy_type), POINTER :: energy
110 : TYPE(section_vals_type), POINTER :: input, post_scf_bands_section, &
111 : proj_section, rest_b_section, &
112 : tip_scan_section
113 :
114 21701 : NULLIFY (atprop, energy, pw_env)
115 21701 : CALL timeset(routineN, handle)
116 :
117 : ! atomic energies using Mulliken partition
118 : CALL get_qs_env(qs_env, &
119 : dft_control=dft_control, &
120 : input=input, &
121 : atprop=atprop, &
122 : energy=energy, &
123 : v_hartree_rspace=v_hartree_rspace, &
124 : para_env=para_env, &
125 21701 : pw_env=pw_env)
126 21701 : IF (atprop%energy) THEN
127 140 : CALL qs_energies_mulliken(qs_env)
128 140 : CALL get_qs_env(qs_env, natom=natom)
129 : IF (.NOT. dft_control%qs_control%semi_empirical .AND. &
130 140 : .NOT. dft_control%qs_control%xtb .AND. &
131 : .NOT. dft_control%qs_control%dftb) THEN
132 : ! Nuclear charge correction
133 36 : CALL integrate_v_core_rspace(v_hartree_rspace, qs_env)
134 36 : IF (.NOT. ASSOCIATED(atprop%ateb)) THEN
135 8 : CALL atprop_array_init(atprop%ateb, natom)
136 : END IF
137 : ! Kohn-Sham Functional corrections
138 36 : CALL ks_xc_correction(qs_env)
139 : END IF
140 140 : CALL atprop_array_add(atprop%atener, atprop%ateb)
141 140 : CALL atprop_array_add(atprop%atener, atprop%ateself)
142 140 : CALL atprop_array_add(atprop%atener, atprop%atexc)
143 140 : CALL atprop_array_add(atprop%atener, atprop%atecoul)
144 140 : CALL atprop_array_add(atprop%atener, atprop%atevdw)
145 140 : CALL atprop_array_add(atprop%atener, atprop%ategcp)
146 140 : CALL atprop_array_add(atprop%atener, atprop%atecc)
147 140 : CALL atprop_array_add(atprop%atener, atprop%ate1c)
148 : ! entropic energy
149 140 : ekts = energy%kts/REAL(natom, KIND=dp)/REAL(para_env%num_pe, KIND=dp)
150 7504 : atprop%atener(:) = atprop%atener(:) + ekts
151 : END IF
152 :
153 : ! ET coupling - projection-operator approach
154 21701 : NULLIFY (proj_section)
155 : proj_section => &
156 21701 : section_vals_get_subs_vals(input, "PROPERTIES%ET_COUPLING%PROJECTION")
157 21701 : CALL section_vals_get(proj_section, explicit=do_et_proj)
158 21701 : IF (do_et_proj) THEN
159 10 : CALL calc_et_coupling_proj(qs_env)
160 : END IF
161 :
162 : ! ********** Calculate the electron transfer coupling elements********
163 21701 : do_et = .FALSE.
164 21701 : do_et = dft_control%qs_control%et_coupling_calc
165 21701 : IF (do_et) THEN
166 0 : qs_env%et_coupling%energy = energy%total
167 0 : qs_env%et_coupling%keep_matrix = .TRUE.
168 0 : qs_env%et_coupling%first_run = .TRUE.
169 0 : CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE., just_energy=.TRUE.)
170 0 : qs_env%et_coupling%first_run = .FALSE.
171 0 : IF (dft_control%qs_control%ddapc_restraint) THEN
172 0 : rest_b_section => section_vals_get_subs_vals(input, "PROPERTIES%ET_COUPLING%DDAPC_RESTRAINT_B")
173 : CALL read_ddapc_section(qs_control=dft_control%qs_control, &
174 0 : ddapc_restraint_section=rest_b_section)
175 : END IF
176 0 : CALL scf(qs_env=qs_env)
177 0 : qs_env%et_coupling%keep_matrix = .TRUE.
178 :
179 0 : CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE., just_energy=.TRUE.)
180 0 : CALL calc_et_coupling(qs_env)
181 : END IF
182 :
183 : !Properties
184 :
185 21701 : IF (dft_control%do_xas_calculation) THEN
186 42 : CALL xas(qs_env, dft_control)
187 : END IF
188 :
189 21701 : IF (dft_control%do_xas_tdp_calculation) THEN
190 50 : CALL xas_tdp(qs_env)
191 : END IF
192 :
193 : ! Compute Linear Response properties as post-scf
194 21701 : IF (.NOT. qs_env%linres_run) THEN
195 21201 : CALL linres_calculation_low(qs_env)
196 : END IF
197 :
198 21701 : IF (dft_control%tddfpt2_control%enabled) THEN
199 1066 : CALL tddfpt(qs_env, calc_forces)
200 : END IF
201 :
202 : ! stand-alone RIXS, does not depend on previous xas_tdp and/or tddfpt2 calculations
203 21701 : IF (qs_env%do_rixs) CALL rixs(qs_env)
204 :
205 : ! post-SCF bandstructure calculation from higher level methods
206 21701 : NULLIFY (post_scf_bands_section)
207 21701 : post_scf_bands_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%BANDSTRUCTURE")
208 21701 : CALL section_vals_get(post_scf_bands_section, explicit=do_post_scf_bandstructure)
209 21701 : IF (do_post_scf_bandstructure) THEN
210 28 : CALL post_scf_bandstructure(qs_env, post_scf_bands_section)
211 : END IF
212 :
213 : ! tip scan
214 21701 : NULLIFY (tip_scan_section)
215 21701 : tip_scan_section => section_vals_get_subs_vals(input, "PROPERTIES%TIP_SCAN")
216 21701 : CALL section_vals_get(tip_scan_section, explicit=do_tip_scan)
217 21701 : IF (do_tip_scan) THEN
218 0 : CALL tip_scanning(qs_env, tip_scan_section)
219 : END IF
220 :
221 21701 : CALL timestop(handle)
222 :
223 21701 : END SUBROUTINE qs_energies_properties
224 :
225 : ! **************************************************************************************************
226 : !> \brief Use a simple Mulliken-like energy decomposition
227 : !> \param qs_env ...
228 : !> \date 07.2011
229 : !> \author JHU
230 : !> \version 1.0
231 : ! **************************************************************************************************
232 140 : SUBROUTINE qs_energies_mulliken(qs_env)
233 :
234 : TYPE(qs_environment_type), POINTER :: qs_env
235 :
236 : INTEGER :: ispin, natom, nspin
237 140 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: atcore
238 : TYPE(atprop_type), POINTER :: atprop
239 : TYPE(dbcsr_p_type), ALLOCATABLE, DIMENSION(:), &
240 140 : TARGET :: core_mat
241 140 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h, matrix_ks, rho_ao
242 140 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: math, matp
243 : TYPE(dft_control_type), POINTER :: dft_control
244 : TYPE(qs_rho_type), POINTER :: rho
245 :
246 140 : CALL get_qs_env(qs_env=qs_env, atprop=atprop)
247 140 : IF (atprop%energy) THEN
248 140 : CALL get_qs_env(qs_env=qs_env, matrix_ks=matrix_ks, matrix_h=matrix_h, rho=rho)
249 140 : CALL qs_rho_get(rho, rho_ao=rho_ao)
250 : ! E = 0.5*Tr(H*P+F*P)
251 7504 : atprop%atener = 0._dp
252 140 : nspin = SIZE(rho_ao)
253 284 : DO ispin = 1, nspin
254 : CALL atom_trace(matrix_h(1)%matrix, rho_ao(ispin)%matrix, &
255 144 : 0.5_dp, atprop%atener)
256 : CALL atom_trace(matrix_ks(ispin)%matrix, rho_ao(ispin)%matrix, &
257 284 : 0.5_dp, atprop%atener)
258 : END DO
259 : !
260 140 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
261 : IF (.NOT. dft_control%qs_control%semi_empirical .AND. &
262 140 : .NOT. dft_control%qs_control%xtb .AND. &
263 : .NOT. dft_control%qs_control%dftb) THEN
264 36 : CALL get_qs_env(qs_env=qs_env, natom=natom)
265 108 : ALLOCATE (atcore(natom))
266 160 : atcore = 0.0_dp
267 108 : ALLOCATE (core_mat(1))
268 36 : ALLOCATE (core_mat(1)%matrix)
269 36 : CALL dbcsr_create(core_mat(1)%matrix, template=matrix_h(1)%matrix)
270 36 : CALL dbcsr_copy(core_mat(1)%matrix, matrix_h(1)%matrix)
271 36 : CALL dbcsr_set(core_mat(1)%matrix, 0.0_dp)
272 36 : math(1:1, 1:1) => core_mat(1:1)
273 36 : matp(1:nspin, 1:1) => rho_ao(1:nspin)
274 36 : CALL core_matrices(qs_env, math, matp, .FALSE., 0, atcore=atcore)
275 160 : atprop%atener = atprop%atener + 0.5_dp*atcore
276 76 : DO ispin = 1, nspin
277 : CALL atom_trace(core_mat(1)%matrix, rho_ao(ispin)%matrix, &
278 76 : -0.5_dp, atprop%atener)
279 : END DO
280 36 : DEALLOCATE (atcore)
281 36 : CALL dbcsr_release(core_mat(1)%matrix)
282 36 : DEALLOCATE (core_mat(1)%matrix)
283 36 : DEALLOCATE (core_mat)
284 : END IF
285 : END IF
286 :
287 280 : END SUBROUTINE qs_energies_mulliken
288 :
289 : ! **************************************************************************************************
290 : !> \brief ...
291 : !> \param qs_env ...
292 : ! **************************************************************************************************
293 36 : SUBROUTINE ks_xc_correction(qs_env)
294 : TYPE(qs_environment_type), POINTER :: qs_env
295 :
296 : CHARACTER(len=*), PARAMETER :: routineN = 'ks_xc_correction'
297 :
298 : INTEGER :: handle, iatom, ispin, natom, nspins
299 : LOGICAL :: gapw, gapw_xc
300 : REAL(KIND=dp) :: eh1, exc1
301 36 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
302 : TYPE(atprop_type), POINTER :: atprop
303 36 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao, xcmat
304 36 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p
305 : TYPE(dft_control_type), POINTER :: dft_control
306 36 : TYPE(ecoul_1center_type), DIMENSION(:), POINTER :: ecoul_1c
307 : TYPE(local_rho_type), POINTER :: local_rho_set
308 : TYPE(mp_para_env_type), POINTER :: para_env
309 : TYPE(pw_env_type), POINTER :: pw_env
310 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
311 : TYPE(pw_r3d_rs_type) :: xc_den
312 36 : TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: vtau, vxc
313 : TYPE(pw_r3d_rs_type), POINTER :: v_hartree_rspace
314 : TYPE(qs_dispersion_type), POINTER :: dispersion_env
315 36 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
316 : TYPE(qs_ks_env_type), POINTER :: ks_env
317 : TYPE(qs_rho_type), POINTER :: rho_struct
318 36 : TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
319 : TYPE(section_vals_type), POINTER :: xc_fun_section, xc_section
320 : TYPE(xc_rho_cflags_type) :: needs
321 :
322 36 : CALL timeset(routineN, handle)
323 :
324 36 : CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control, pw_env=pw_env, atprop=atprop)
325 :
326 36 : IF (atprop%energy) THEN
327 :
328 36 : nspins = dft_control%nspins
329 36 : xc_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC")
330 36 : xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
331 36 : needs = xc_functionals_get_needs(xc_fun_section, (nspins == 2), .TRUE.)
332 36 : gapw = dft_control%qs_control%gapw
333 36 : gapw_xc = dft_control%qs_control%gapw_xc
334 :
335 : ! Nuclear charge correction
336 36 : CALL get_qs_env(qs_env, v_hartree_rspace=v_hartree_rspace)
337 36 : IF (gapw .OR. gapw_xc) THEN
338 : CALL get_qs_env(qs_env=qs_env, local_rho_set=local_rho_set, &
339 : rho_atom_set=rho_atom_set, ecoul_1c=ecoul_1c, &
340 12 : natom=natom, para_env=para_env)
341 12 : CALL zero_rho_atom_integrals(rho_atom_set)
342 12 : CALL calculate_vxc_atom(qs_env, .FALSE., exc1)
343 12 : IF (gapw) THEN
344 8 : CALL Vh_1c_gg_integrals(qs_env, eh1, ecoul_1c, local_rho_set, para_env, tddft=.FALSE.)
345 8 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set)
346 : CALL integrate_vhg0_rspace(qs_env, v_hartree_rspace, para_env, calculate_forces=.FALSE., &
347 8 : local_rho_set=local_rho_set, atener=atprop%ateb)
348 : END IF
349 : END IF
350 :
351 36 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
352 36 : CALL auxbas_pw_pool%create_pw(xc_den)
353 148 : ALLOCATE (vxc(nspins))
354 76 : DO ispin = 1, nspins
355 76 : CALL auxbas_pw_pool%create_pw(vxc(ispin))
356 : END DO
357 36 : IF (needs%tau .OR. needs%tau_spin) THEN
358 36 : ALLOCATE (vtau(nspins))
359 24 : DO ispin = 1, nspins
360 48 : CALL auxbas_pw_pool%create_pw(vtau(ispin))
361 : END DO
362 : END IF
363 :
364 36 : IF (gapw_xc) THEN
365 4 : CALL get_qs_env(qs_env, rho_xc=rho_struct, dispersion_env=dispersion_env)
366 : ELSE
367 32 : CALL get_qs_env(qs_env, rho=rho_struct, dispersion_env=dispersion_env)
368 : END IF
369 36 : IF (needs%tau .OR. needs%tau_spin) THEN
370 : CALL qs_xc_density(ks_env, rho_struct, xc_section, dispersion_env=dispersion_env, &
371 12 : xc_den=xc_den, vxc=vxc, vtau=vtau)
372 : ELSE
373 : CALL qs_xc_density(ks_env, rho_struct, xc_section, dispersion_env=dispersion_env, &
374 24 : xc_den=xc_den, vxc=vxc)
375 : END IF
376 36 : CALL get_qs_env(qs_env, rho=rho_struct)
377 36 : CALL qs_rho_get(rho_struct, rho_ao=rho_ao)
378 36 : CALL get_qs_env(qs_env, natom=natom, matrix_s=matrix_s)
379 36 : CALL atprop_array_init(atprop%atexc, natom)
380 148 : ALLOCATE (xcmat(nspins))
381 76 : DO ispin = 1, nspins
382 40 : ALLOCATE (xcmat(ispin)%matrix)
383 40 : CALL dbcsr_create(xcmat(ispin)%matrix, template=matrix_s(1)%matrix)
384 40 : CALL dbcsr_copy(xcmat(ispin)%matrix, matrix_s(1)%matrix)
385 40 : CALL dbcsr_set(xcmat(ispin)%matrix, 0.0_dp)
386 40 : CALL pw_scale(vxc(ispin), -0.5_dp)
387 40 : CALL pw_axpy(xc_den, vxc(ispin))
388 40 : CALL pw_scale(vxc(ispin), vxc(ispin)%pw_grid%dvol)
389 : CALL integrate_v_rspace(qs_env=qs_env, v_rspace=vxc(ispin), hmat=xcmat(ispin), &
390 40 : calculate_forces=.FALSE., gapw=(gapw .OR. gapw_xc))
391 76 : IF (needs%tau .OR. needs%tau_spin) THEN
392 12 : CALL pw_scale(vtau(ispin), -0.5_dp*vtau(ispin)%pw_grid%dvol)
393 : CALL integrate_v_rspace(qs_env=qs_env, v_rspace=vtau(ispin), &
394 : hmat=xcmat(ispin), calculate_forces=.FALSE., &
395 12 : gapw=(gapw .OR. gapw_xc), compute_tau=.TRUE.)
396 : END IF
397 : END DO
398 36 : IF (gapw .OR. gapw_xc) THEN
399 : ! remove one-center potential matrix part
400 12 : CALL qs_rho_get(rho_struct, rho_ao_kp=matrix_p)
401 12 : CALL update_ks_atom(qs_env, xcmat, matrix_p, forces=.FALSE., kscale=-0.5_dp)
402 12 : CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
403 12 : CALL atprop_array_init(atprop%ate1c, natom)
404 48 : atprop%ate1c = 0.0_dp
405 48 : DO iatom = 1, natom
406 : atprop%ate1c(iatom) = atprop%ate1c(iatom) + &
407 48 : rho_atom_set(iatom)%exc_h - rho_atom_set(iatom)%exc_s
408 : END DO
409 12 : IF (gapw) THEN
410 8 : CALL get_qs_env(qs_env=qs_env, ecoul_1c=ecoul_1c)
411 32 : DO iatom = 1, natom
412 : atprop%ate1c(iatom) = atprop%ate1c(iatom) + &
413 : ecoul_1c(iatom)%ecoul_1_h - ecoul_1c(iatom)%ecoul_1_s + &
414 32 : ecoul_1c(iatom)%ecoul_1_z - ecoul_1c(iatom)%ecoul_1_0
415 : END DO
416 : END IF
417 : END IF
418 76 : DO ispin = 1, nspins
419 40 : CALL atom_trace(xcmat(ispin)%matrix, rho_ao(ispin)%matrix, 1.0_dp, atprop%atexc)
420 40 : CALL dbcsr_release(xcmat(ispin)%matrix)
421 76 : DEALLOCATE (xcmat(ispin)%matrix)
422 : END DO
423 36 : DEALLOCATE (xcmat)
424 :
425 36 : CALL auxbas_pw_pool%give_back_pw(xc_den)
426 76 : DO ispin = 1, nspins
427 76 : CALL auxbas_pw_pool%give_back_pw(vxc(ispin))
428 : END DO
429 36 : IF (needs%tau .OR. needs%tau_spin) THEN
430 24 : DO ispin = 1, nspins
431 48 : CALL auxbas_pw_pool%give_back_pw(vtau(ispin))
432 : END DO
433 : END IF
434 :
435 : END IF
436 :
437 36 : CALL timestop(handle)
438 :
439 72 : END SUBROUTINE ks_xc_correction
440 :
441 : END MODULE qs_energy_utils
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