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qs_fxc.F
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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 Setup Routine for Fxc Potentials
10!> \par History
11!> init 17.03.2020
12!> complete refactoring 08.2026
13!> \author JGH
14! **************************************************************************************************
15MODULE qs_fxc
16
17 USE cp_control_types, ONLY: dft_control_type
18 USE input_constants, ONLY: xc_vdw_fun_nonloc
19 USE input_section_types, ONLY: section_get_ival,&
20 section_get_lval,&
21 section_get_rval,&
22 section_vals_get_subs_vals,&
23 section_vals_type,&
24 section_vals_val_get
25 USE kinds, ONLY: dp
26 USE message_passing, ONLY: mp_para_env_type
27 USE pw_env_types, ONLY: pw_env_get,&
28 pw_env_type
29 USE pw_grids, ONLY: pw_grid_compare
30 USE pw_methods, ONLY: pw_axpy,&
31 pw_scale,&
32 pw_transfer,&
33 pw_zero
34 USE pw_pool_types, ONLY: pw_pool_type
35 USE pw_types, ONLY: pw_c1d_gs_type,&
36 pw_r3d_rs_type
37 USE qs_dispersion_nonloc, ONLY: qs_fxc_nlvdw_fdiff
38 USE qs_dispersion_types, ONLY: qs_dispersion_type
39 USE qs_environment_types, ONLY: get_qs_env,&
40 qs_environment_type
41 USE qs_fxc_atom, ONLY: fxc_atom_calc
42 USE qs_kind_types, ONLY: qs_kind_type
43 USE qs_ks_types, ONLY: qs_ks_env_type
44 USE qs_rho_atom_types, ONLY: rho_atom_type
45 USE qs_rho_methods, ONLY: qs_rho_copy,&
46 qs_rho_scale_and_add,&
47 qs_rho_transfer
48 USE qs_rho_types, ONLY: qs_rho_create,&
49 qs_rho_get,&
50 qs_rho_release,&
51 qs_rho_type
52 USE qs_vxc, ONLY: qs_vxc_create
53 USE xc, ONLY: xc_calc_2nd_deriv_analytical,&
54 xc_calc_2nd_deriv_numerical,&
55 xc_prep_2nd_deriv
56 USE xc_derivative_set_types, ONLY: xc_derivative_set_type,&
57 xc_dset_release
58 USE xc_derivatives, ONLY: xc_functionals_get_needs
59 USE xc_rho_cflags_types, ONLY: xc_rho_cflags_type
60 USE xc_rho_set_types, ONLY: xc_rho_set_create,&
61 xc_rho_set_release,&
62 xc_rho_set_type,&
63 xc_rho_set_update
64#include "./base/base_uses.f90"
65
66 IMPLICIT NONE
67
68 PRIVATE
69
70 ! *** Public subroutines ***
71 PUBLIC :: qs_fxc_create, qs_fxc_prep, qs_fxc_apply
72 PUBLIC :: qs_fxc_fdiff
73
74 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_fxc'
75
76! **************************************************************************************************
77
78CONTAINS
79
80! **************************************************************************************************
81!> \brief ...
82!> \param qs_env ...
83!> \param rho0_struct ...
84!> \param rho1_struct ...
85!> \param rho0_atom_set ...
86!> \param xc_section ...
87!> \param do_onecenter ...
88!> \param fxc_rho ...
89!> \param fxc_tau ...
90!> \param rho1_atom_set ...
91!> \param do_scale ...
92!> \param is_triplet ...
93!> \param spinflip ...
94!> \param no_weights ...
95!> \param uf_grid_results ...
96!> \param pw_env_ext ...
97!> \param kind_set_external ...
98!> \param para_env_external ...
99!> \param dispersion_env ...
100!> \param compute_virial ...
101!> \param virial_xc ...
102! **************************************************************************************************
103 SUBROUTINE qs_fxc_create(qs_env, rho0_struct, rho1_struct, rho0_atom_set, &
104 xc_section, do_onecenter, &
105 fxc_rho, fxc_tau, rho1_atom_set, &
106 do_scale, is_triplet, spinflip, no_weights, uf_grid_results, &
107 pw_env_ext, kind_set_external, para_env_external, &
108 dispersion_env, compute_virial, virial_xc)
109
110 TYPE(qs_environment_type), POINTER :: qs_env
111 TYPE(qs_rho_type), POINTER :: rho0_struct, rho1_struct
112 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho0_atom_set
113 TYPE(section_vals_type), POINTER :: xc_section
114 LOGICAL, INTENT(IN) :: do_onecenter
115 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau
116 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho1_atom_set
117 LOGICAL, INTENT(IN), OPTIONAL :: do_scale, is_triplet, spinflip, &
118 no_weights, uf_grid_results
119 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env_ext
120 TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
121 POINTER :: kind_set_external
122 TYPE(mp_para_env_type), INTENT(IN), OPTIONAL :: para_env_external
123 TYPE(qs_dispersion_type), OPTIONAL, POINTER :: dispersion_env
124 LOGICAL, INTENT(IN), OPTIONAL :: compute_virial
125 REAL(kind=dp), DIMENSION(3, 3), INTENT(INOUT), &
126 OPTIONAL :: virial_xc
127
128 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_create'
129
130 INTEGER :: handle, ispin, nspins, nsteps, order, vdw
131 LOGICAL :: do_virial, do_w, ret_uf, uf_grid, vdw_nl
132 REAL(kind=dp) :: eps_delta, factor
133 TYPE(dft_control_type), POINTER :: dft_control
134 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
135 TYPE(pw_c1d_gs_type), POINTER :: rho_nlcc_g
136 TYPE(pw_env_type), POINTER :: pw_env
137 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool, xc_pw_pool
138 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho_lo, fxc_rho_uf, fxc_tau_lo, &
139 fxc_tau_uf, fxc_vdw, rho1_r, rho_r
140 TYPE(pw_r3d_rs_type), POINTER :: rho_nlcc, weights, weights_uf
141 TYPE(qs_rho_type), POINTER :: rho0_uf, rho1_uf
142
143 CALL timeset(routinen, handle)
144
145 do_virial = .false.
146 IF (PRESENT(compute_virial)) do_virial = compute_virial
147
148 CALL get_qs_env(qs_env, dft_control=dft_control)
149
150 IF (PRESENT(pw_env_ext)) THEN
151 pw_env => pw_env_ext
152 ELSE
153 CALL get_qs_env(qs_env, pw_env=pw_env)
154 END IF
155 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, xc_pw_pool=xc_pw_pool)
156 uf_grid = .NOT. pw_grid_compare(auxbas_pw_pool%pw_grid, xc_pw_pool%pw_grid)
157
158 nspins = dft_control%nspins
159 IF (ASSOCIATED(fxc_rho)) THEN
160 cpassert(nspins == SIZE(fxc_rho))
161 END IF
162 IF (ASSOCIATED(fxc_tau)) THEN
163 cpassert(nspins == SIZE(fxc_tau))
164 END IF
165
166 NULLIFY (rho_nlcc, rho_nlcc_g)
167 CALL get_qs_env(qs_env, rho_nlcc=rho_nlcc, rho_nlcc_g=rho_nlcc_g)
168 IF (ASSOCIATED(rho_nlcc)) THEN
169 NULLIFY (rho_r, rho_g)
170 CALL qs_rho_get(rho0_struct, rho_r=rho_r, rho_g=rho_g)
171 factor = 1.0_dp
172 DO ispin = 1, nspins
173 CALL pw_axpy(rho_nlcc, rho_r(ispin), factor)
174 CALL pw_axpy(rho_nlcc_g, rho_g(ispin), factor)
175 END DO
176 END IF
177
178 do_w = .true.
179 IF (PRESENT(no_weights)) do_w = .NOT. no_weights
180 IF (do_w) THEN
181 CALL get_qs_env(qs_env, xcint_weights=weights)
182 ELSE
183 NULLIFY (weights)
184 END IF
185
186 NULLIFY (fxc_rho_lo, fxc_tau_lo)
187 IF (uf_grid) THEN
188 IF (PRESENT(uf_grid_results)) THEN
189 ret_uf = uf_grid_results
190 ELSE
191 ret_uf = .false.
192 END IF
193 NULLIFY (weights_uf)
194 IF (ASSOCIATED(weights)) THEN
195 ALLOCATE (weights_uf)
196 CALL xc_pw_pool%create_pw(weights_uf)
197 block
198 TYPE(pw_c1d_gs_type) :: weights_g, weights_g_uf
199 CALL auxbas_pw_pool%create_pw(weights_g)
200 CALL xc_pw_pool%create_pw(weights_g_uf)
201 CALL pw_transfer(weights, weights_g)
202 CALL pw_transfer(weights_g, weights_g_uf)
203 CALL pw_transfer(weights_g_uf, weights_uf)
204 CALL xc_pw_pool%give_back_pw(weights_g_uf)
205 CALL auxbas_pw_pool%give_back_pw(weights_g)
206 END block
207 END IF
208 !
209 ALLOCATE (rho0_uf, rho1_uf)
210 CALL qs_rho_create(rho0_uf)
211 CALL qs_rho_create(rho1_uf)
212 CALL qs_rho_transfer(rho0_struct, rho0_uf, auxbas_pw_pool, xc_pw_pool)
213 CALL qs_rho_transfer(rho1_struct, rho1_uf, auxbas_pw_pool, xc_pw_pool)
214 !
215 NULLIFY (fxc_rho_uf, fxc_tau_uf)
216 CALL qs_fxc_calculate(rho0_uf, rho1_uf, xc_section, weights_uf, xc_pw_pool, &
217 fxc_rho_uf, fxc_tau_uf, &
218 is_triplet=is_triplet, spinflip=spinflip, &
219 compute_virial=do_virial, virial_xc=virial_xc)
220 !
221 CALL qs_rho_release(rho0_uf)
222 CALL qs_rho_release(rho1_uf)
223 DEALLOCATE (rho0_uf, rho1_uf)
224 IF (ASSOCIATED(weights_uf)) THEN
225 CALL xc_pw_pool%give_back_pw(weights_uf)
226 DEALLOCATE (weights_uf)
227 END IF
228 IF (ret_uf) THEN
229 fxc_rho_lo => fxc_rho_uf
230 fxc_tau_lo => fxc_tau_uf
231 ELSE
232 IF (ASSOCIATED(fxc_rho_uf)) THEN
233 ALLOCATE (fxc_rho_lo(SIZE(fxc_rho_uf)))
234 DO ispin = 1, SIZE(fxc_rho_uf)
235 CALL auxbas_pw_pool%create_pw(fxc_rho_lo(ispin))
236 block
237 TYPE(pw_c1d_gs_type) :: fxc_g, fxc_g_uf
238 CALL auxbas_pw_pool%create_pw(fxc_g)
239 CALL xc_pw_pool%create_pw(fxc_g_uf)
240 CALL pw_transfer(fxc_rho_uf(ispin), fxc_g_uf)
241 CALL pw_transfer(fxc_g_uf, fxc_g)
242 CALL pw_transfer(fxc_g, fxc_rho_lo(ispin))
243 CALL xc_pw_pool%give_back_pw(fxc_g_uf)
244 CALL auxbas_pw_pool%give_back_pw(fxc_g)
245 END block
246 CALL xc_pw_pool%give_back_pw(fxc_rho_uf(ispin))
247 END DO
248 DEALLOCATE (fxc_rho_uf)
249 END IF
250 IF (ASSOCIATED(fxc_tau_uf)) THEN
251 ALLOCATE (fxc_tau_lo(SIZE(fxc_tau_uf)))
252 DO ispin = 1, SIZE(fxc_tau_uf)
253 CALL auxbas_pw_pool%create_pw(fxc_tau_lo(ispin))
254 block
255 TYPE(pw_c1d_gs_type) :: fxc_g, fxc_g_uf
256 CALL auxbas_pw_pool%create_pw(fxc_g)
257 CALL xc_pw_pool%create_pw(fxc_g_uf)
258 CALL pw_transfer(fxc_tau_uf(ispin), fxc_g_uf)
259 CALL pw_transfer(fxc_g_uf, fxc_g)
260 CALL pw_transfer(fxc_g, fxc_tau_lo(ispin))
261 CALL xc_pw_pool%give_back_pw(fxc_g_uf)
262 CALL auxbas_pw_pool%give_back_pw(fxc_g)
263 END block
264 CALL xc_pw_pool%give_back_pw(fxc_tau_uf(ispin))
265 END DO
266 DEALLOCATE (fxc_tau_uf)
267 END IF
268 END IF
269
270 ELSE
271 CALL qs_fxc_calculate(rho0_struct, rho1_struct, xc_section, weights, auxbas_pw_pool, &
272 fxc_rho_lo, fxc_tau_lo, &
273 is_triplet=is_triplet, spinflip=spinflip, &
274 compute_virial=do_virial, virial_xc=virial_xc)
275 END IF
276
277 ! nonlocal vdW functionals
278 vdw_nl = .false.
279 IF (PRESENT(dispersion_env)) THEN
280 CALL section_vals_val_get(xc_section, "VDW_POTENTIAL%POTENTIAL_TYPE", i_val=vdw)
281 vdw_nl = (vdw == xc_vdw_fun_nonloc)
282 IF (vdw_nl) THEN
283 nsteps = section_get_ival(xc_section, "NSTEPS")
284 order = 2*nsteps
285 eps_delta = section_get_rval(xc_section, "STEP_SIZE")
286 CALL qs_rho_get(rho1_struct, rho_r=rho1_r)
287 ALLOCATE (fxc_vdw(nspins))
288 DO ispin = 1, nspins
289 CALL auxbas_pw_pool%create_pw(fxc_vdw(ispin))
290 END DO
291 CALL qs_fxc_nlvdw_fdiff(qs_env, dispersion_env, rho_r, rho1_r, &
292 order, eps_delta, fxc_vdw)
293 END IF
294 END IF
295
296 ! de-apply NLCC density
297 IF (ASSOCIATED(rho_nlcc)) THEN
298 factor = -1.0_dp
299 DO ispin = 1, nspins
300 CALL pw_axpy(rho_nlcc, rho_r(ispin), factor)
301 CALL pw_axpy(rho_nlcc_g, rho_g(ispin), factor)
302 END DO
303 END IF
304
305 ! return potentials
306 IF (ASSOCIATED(fxc_rho)) THEN
307 DO ispin = 1, min(SIZE(fxc_rho_lo), SIZE(fxc_rho))
308 CALL pw_transfer(fxc_rho_lo(ispin), fxc_rho(ispin))
309 END DO
310 DO ispin = 1, SIZE(fxc_rho_lo)
311 CALL auxbas_pw_pool%give_back_pw(fxc_rho_lo(ispin))
312 END DO
313 DEALLOCATE (fxc_rho_lo)
314 ELSE
315 fxc_rho => fxc_rho_lo
316 END IF
317 IF (ASSOCIATED(fxc_tau)) THEN
318 IF (ASSOCIATED(fxc_tau_lo)) THEN
319 DO ispin = 1, min(SIZE(fxc_tau_lo), SIZE(fxc_tau))
320 CALL pw_transfer(fxc_tau_lo(ispin), fxc_tau(ispin))
321 END DO
322 DO ispin = 1, SIZE(fxc_tau_lo)
323 CALL auxbas_pw_pool%give_back_pw(fxc_tau_lo(ispin))
324 END DO
325 DEALLOCATE (fxc_tau_lo)
326 ELSE
327 DO ispin = 1, nspins
328 CALL pw_zero(fxc_tau(ispin))
329 END DO
330 END IF
331 ELSE
332 fxc_tau => fxc_tau_lo
333 END IF
334
335 ! Add possible nl-vdW pootential
336 IF (vdw_nl) THEN
337 DO ispin = 1, nspins
338 CALL pw_axpy(fxc_vdw(ispin), fxc_rho(ispin), 1.0_dp)
339 CALL auxbas_pw_pool%give_back_pw(fxc_vdw(ispin))
340 END DO
341 DEALLOCATE (fxc_vdw)
342 END IF
343
344 IF (do_onecenter) THEN
345 CALL fxc_atom_calc(qs_env, rho0_atom_set, rho1_atom_set, xc_section, &
346 do_scale=do_scale, do_triplet=is_triplet, do_sf=spinflip, &
347 para_env_ext=para_env_external, &
348 kind_set_external=kind_set_external)
349 END IF
350
351 CALL timestop(handle)
352
353 END SUBROUTINE qs_fxc_create
354
355! **************************************************************************************************
356!> \brief ...
357!> \param rho0 ...
358!> \param rho1 ...
359!> \param xc_section ...
360!> \param weights ...
361!> \param auxbas_pw_pool ...
362!> \param fxc_rho ...
363!> \param fxc_tau ...
364!> \param is_triplet ...
365!> \param spinflip ...
366!> \param compute_virial ...
367!> \param virial_xc ...
368! **************************************************************************************************
369 SUBROUTINE qs_fxc_calculate(rho0, rho1, xc_section, weights, auxbas_pw_pool, &
370 fxc_rho, fxc_tau, is_triplet, spinflip, &
371 compute_virial, virial_xc)
372
373 TYPE(qs_rho_type), POINTER :: rho0, rho1
374 TYPE(section_vals_type), POINTER :: xc_section
375 TYPE(pw_r3d_rs_type), POINTER :: weights
376 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
377 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau
378 LOGICAL, INTENT(IN), OPTIONAL :: is_triplet, spinflip, compute_virial
379 REAL(kind=dp), DIMENSION(3, 3), INTENT(INOUT), &
380 OPTIONAL :: virial_xc
381
382 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_calculate'
383
384 INTEGER :: handle, ispin, mspins, nspins
385 INTEGER, DIMENSION(2, 3) :: bo
386 LOGICAL :: do_analytic, do_sf, do_triplet, &
387 do_virial, lsd
388 REAL(kind=dp), DIMENSION(:, :, :, :), POINTER :: vxg
389 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho0_g, rho1_g
390 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho0_r, rho1_r, tau0_r, tau1_r
391 TYPE(qs_rho_type), POINTER :: rhot0, rhot1
392 TYPE(section_vals_type), POINTER :: xc_fun_section
393 TYPE(xc_derivative_set_type) :: xc_deriv_set
394 TYPE(xc_rho_cflags_type) :: needs
395 TYPE(xc_rho_set_type) :: rho0_set, rho1_set
396
397 CALL timeset(routinen, handle)
398
399 do_triplet = .false.
400 IF (PRESENT(is_triplet)) do_triplet = is_triplet
401
402 do_sf = .false.
403 IF (PRESENT(spinflip)) do_sf = spinflip
404
405 do_virial = .false.
406 IF (PRESENT(compute_virial)) do_virial = compute_virial
407
408 do_analytic = section_get_lval(xc_section, "2ND_DERIV_ANALYTICAL")
409
410 CALL qs_rho_get(rho0, rho_r=rho0_r, rho_g=rho0_g, tau_r=tau0_r)
411 CALL qs_rho_get(rho1, rho_r=rho1_r, tau_r=tau1_r)
412 NULLIFY (rho1_g)
413
414 mspins = SIZE(rho0_r)
415 nspins = SIZE(rho0_r)
416 lsd = (nspins == 2)
417 IF (nspins == 1 .AND. do_triplet) THEN
418 nspins = 2
419 lsd = .true.
420 ELSE IF (do_sf) THEN
421 nspins = 1
422 mspins = 1
423 lsd = .true.
424 END IF
425
426 cpassert(.NOT. ASSOCIATED(fxc_rho))
427 cpassert(.NOT. ASSOCIATED(fxc_tau))
428 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
429 needs = xc_functionals_get_needs(xc_fun_section, lsd, .true.)
430 ALLOCATE (fxc_rho(mspins))
431 DO ispin = 1, mspins
432 CALL auxbas_pw_pool%create_pw(fxc_rho(ispin))
433 CALL pw_zero(fxc_rho(ispin))
434 END DO
435 IF (needs%tau .OR. needs%tau_spin) THEN
436 IF (.NOT. ASSOCIATED(tau1_r)) THEN
437 cpabort("Tau-dependent functionals requires allocated kinetic energy density grid")
438 END IF
439 ALLOCATE (fxc_tau(mspins))
440 DO ispin = 1, mspins
441 CALL auxbas_pw_pool%create_pw(fxc_tau(ispin))
442 CALL pw_zero(fxc_tau(ispin))
443 END DO
444 END IF
445
446 IF (mspins == 1 .AND. do_triplet) THEN
447 ! split the density and response density arrays for triplet calculation
448 ALLOCATE (rhot0)
449 CALL qs_rho_create(rhot0)
450 CALL qs_rho_copy(rho0, rhot0, auxbas_pw_pool, 2, factor=2.0_dp)
451 !
452 ALLOCATE (rhot1)
453 CALL qs_rho_create(rhot1)
454 CALL qs_rho_copy(rho1, rhot1, auxbas_pw_pool, 2, factor=2.0_dp)
455 !
456 CALL qs_rho_get(rhot0, rho_r=rho0_r, rho_g=rho0_g, tau_r=tau0_r)
457 CALL qs_rho_get(rhot1, rho_r=rho1_r, tau_r=tau1_r)
458
459 CALL xc_prep_2nd_deriv(xc_deriv_set, rho0_set, rho0_r, auxbas_pw_pool, weights, &
460 xc_section=xc_section, tau_r=tau0_r)
461 bo = rho1_r(1)%pw_grid%bounds_local
462 ! create the place where to store the argument for the functionals
463 CALL xc_rho_set_create(rho1_set, bo, &
464 rho_cutoff=section_get_rval(xc_section, "DENSITY_CUTOFF"), &
465 drho_cutoff=section_get_rval(xc_section, "GRADIENT_CUTOFF"), &
466 tau_cutoff=section_get_rval(xc_section, "TAU_CUTOFF"))
467
468 ! calculate the arguments needed by the functionals
469 CALL xc_rho_set_update(rho1_set, rho1_r, rho1_g, tau1_r, needs, &
470 section_get_ival(xc_section, "XC_GRID%XC_DERIV"), &
471 section_get_ival(xc_section, "XC_GRID%XC_SMOOTH_RHO"), &
472 auxbas_pw_pool, spinflip=do_sf)
473 ELSE
474 CALL xc_prep_2nd_deriv(xc_deriv_set, rho0_set, rho0_r, auxbas_pw_pool, weights, &
475 xc_section=xc_section, tau_r=tau0_r)
476 bo = rho1_r(1)%pw_grid%bounds_local
477 ! create the place where to store the argument for the functionals
478 CALL xc_rho_set_create(rho1_set, bo, &
479 rho_cutoff=section_get_rval(xc_section, "DENSITY_CUTOFF"), &
480 drho_cutoff=section_get_rval(xc_section, "GRADIENT_CUTOFF"), &
481 tau_cutoff=section_get_rval(xc_section, "TAU_CUTOFF"))
482
483 ! calculate the arguments needed by the functionals
484 CALL xc_rho_set_update(rho1_set, rho1_r, rho1_g, tau1_r, needs, &
485 section_get_ival(xc_section, "XC_GRID%XC_DERIV"), &
486 section_get_ival(xc_section, "XC_GRID%XC_SMOOTH_RHO"), &
487 auxbas_pw_pool, spinflip=do_sf)
488 END IF
489
490 IF (mspins == 1 .AND. do_triplet .AND. do_analytic) THEN
491
492 CALL xc_calc_2nd_deriv_analytical(fxc_rho, fxc_tau, xc_deriv_set, rho0_set, &
493 rho1_set, auxbas_pw_pool, xc_section, &
494 gapw=.false., vxg=vxg, tddfpt_fac=-1.0_dp, spinflip=do_sf, &
495 compute_virial=compute_virial, virial_xc=virial_xc)
496
497 ELSE IF (do_analytic) THEN
498
499 CALL xc_calc_2nd_deriv_analytical(fxc_rho, fxc_tau, xc_deriv_set, rho0_set, &
500 rho1_set, auxbas_pw_pool, xc_section, &
501 gapw=.false., vxg=vxg, spinflip=do_sf, &
502 compute_virial=compute_virial, virial_xc=virial_xc)
503
504 ELSE
505
506 CALL xc_calc_2nd_deriv_numerical(fxc_rho, fxc_tau, rho0_set, rho1_r, rho1_g, tau1_r, &
507 auxbas_pw_pool, weights, xc_section, &
508 do_triplet, compute_virial, virial_xc, xc_deriv_set)
509
510 END IF
511
512 IF (mspins == 1 .AND. do_triplet) THEN
513 CALL qs_rho_release(rhot0)
514 DEALLOCATE (rhot0)
515 CALL qs_rho_release(rhot1)
516 DEALLOCATE (rhot1)
517 END IF
518
519 CALL xc_dset_release(xc_deriv_set)
520 CALL xc_rho_set_release(rho0_set)
521 CALL xc_rho_set_release(rho1_set)
522
523 CALL timestop(handle)
524
525 END SUBROUTINE qs_fxc_calculate
526
527! **************************************************************************************************
528!> \brief ...
529!> \param qs_env ...
530!> \param rho0_struct ...
531!> \param xc_rho_set ...
532!> \param xc_deriv_set ...
533!> \param xc_section ...
534!> \param pw_env_ext ...
535!> \param is_triplet ...
536! **************************************************************************************************
537 SUBROUTINE qs_fxc_prep(qs_env, rho0_struct, xc_rho_set, xc_deriv_set, &
538 xc_section, pw_env_ext, is_triplet)
539
540 TYPE(qs_environment_type), POINTER :: qs_env
541 TYPE(qs_rho_type), POINTER :: rho0_struct
542 TYPE(xc_rho_set_type) :: xc_rho_set
543 TYPE(xc_derivative_set_type) :: xc_deriv_set
544 TYPE(section_vals_type), POINTER :: xc_section
545 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env_ext
546 LOGICAL, INTENT(IN), OPTIONAL :: is_triplet
547
548 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_prep'
549
550 INTEGER :: handle, ispin, nspins
551 LOGICAL :: uf_grid
552 REAL(kind=dp) :: factor
553 TYPE(dft_control_type), POINTER :: dft_control
554 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
555 TYPE(pw_c1d_gs_type), POINTER :: rho_nlcc_g
556 TYPE(pw_env_type), POINTER :: pw_env
557 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool, xc_pw_pool
558 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
559 TYPE(pw_r3d_rs_type), POINTER :: rho_nlcc, weights, weights_uf
560 TYPE(qs_rho_type), POINTER :: rho0_uf
561
562 CALL timeset(routinen, handle)
563
564 CALL get_qs_env(qs_env, dft_control=dft_control)
565
566 IF (PRESENT(pw_env_ext)) THEN
567 pw_env => pw_env_ext
568 ELSE
569 CALL get_qs_env(qs_env, pw_env=pw_env)
570 END IF
571 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, xc_pw_pool=xc_pw_pool)
572 uf_grid = .NOT. pw_grid_compare(auxbas_pw_pool%pw_grid, xc_pw_pool%pw_grid)
573
574 nspins = dft_control%nspins
575
576 NULLIFY (rho_nlcc, rho_nlcc_g)
577 CALL get_qs_env(qs_env, rho_nlcc=rho_nlcc, rho_nlcc_g=rho_nlcc_g)
578 IF (ASSOCIATED(rho_nlcc)) THEN
579 NULLIFY (rho_r, rho_g)
580 CALL qs_rho_get(rho0_struct, rho_r=rho_r, rho_g=rho_g)
581 factor = 1.0_dp
582 DO ispin = 1, nspins
583 CALL pw_axpy(rho_nlcc, rho_r(ispin), factor)
584 CALL pw_axpy(rho_nlcc_g, rho_g(ispin), factor)
585 END DO
586 END IF
587
588 NULLIFY (weights)
589 CALL get_qs_env(qs_env, xcint_weights=weights)
590
591 IF (uf_grid) THEN
592 NULLIFY (weights_uf)
593 IF (ASSOCIATED(weights)) THEN
594 ALLOCATE (weights_uf)
595 CALL xc_pw_pool%create_pw(weights_uf)
596 block
597 TYPE(pw_c1d_gs_type) :: weights_g, weights_g_uf
598 CALL auxbas_pw_pool%create_pw(weights_g)
599 CALL xc_pw_pool%create_pw(weights_g_uf)
600 CALL pw_transfer(weights, weights_g)
601 CALL pw_transfer(weights_g, weights_g_uf)
602 CALL pw_transfer(weights_g_uf, weights_uf)
603 CALL xc_pw_pool%give_back_pw(weights_g_uf)
604 CALL auxbas_pw_pool%give_back_pw(weights_g)
605 END block
606 END IF
607 !
608 ALLOCATE (rho0_uf)
609 CALL qs_rho_create(rho0_uf)
610 CALL qs_rho_transfer(rho0_struct, rho0_uf, auxbas_pw_pool, xc_pw_pool)
611 !
612 CALL qs_fxc_deriv(rho0_uf, xc_rho_set, xc_deriv_set, &
613 xc_section, weights_uf, xc_pw_pool, is_triplet)
614 !
615 CALL qs_rho_release(rho0_uf)
616 DEALLOCATE (rho0_uf)
617 IF (ASSOCIATED(weights_uf)) THEN
618 CALL xc_pw_pool%give_back_pw(weights_uf)
619 DEALLOCATE (weights_uf)
620 END IF
621 ELSE
622 CALL qs_fxc_deriv(rho0_struct, xc_rho_set, xc_deriv_set, &
623 xc_section, weights, auxbas_pw_pool, is_triplet)
624 END IF
625
626 ! de-apply NLCC density
627 IF (ASSOCIATED(rho_nlcc)) THEN
628 factor = -1.0_dp
629 DO ispin = 1, nspins
630 CALL pw_axpy(rho_nlcc, rho_r(ispin), factor)
631 CALL pw_axpy(rho_nlcc_g, rho_g(ispin), factor)
632 END DO
633 END IF
634
635 CALL timestop(handle)
636
637 END SUBROUTINE qs_fxc_prep
638
639! **************************************************************************************************
640!> \brief ...
641!> \param rho0 ...
642!> \param xc_rho_set ...
643!> \param xc_deriv_set ...
644!> \param xc_section ...
645!> \param weights ...
646!> \param auxbas_pw_pool ...
647!> \param is_triplet ...
648! **************************************************************************************************
649 SUBROUTINE qs_fxc_deriv(rho0, xc_rho_set, xc_deriv_set, xc_section, weights, auxbas_pw_pool, &
650 is_triplet)
651
652 TYPE(qs_rho_type), POINTER :: rho0
653 TYPE(xc_rho_set_type) :: xc_rho_set
654 TYPE(xc_derivative_set_type) :: xc_deriv_set
655 TYPE(section_vals_type), POINTER :: xc_section
656 TYPE(pw_r3d_rs_type), POINTER :: weights
657 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
658 LOGICAL, INTENT(IN) :: is_triplet
659
660 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_deriv'
661
662 INTEGER :: handle
663 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho0_r, tau0_r
664 TYPE(qs_rho_type), POINTER :: rhot0
665
666 CALL timeset(routinen, handle)
667
668 NULLIFY (rho0_r, tau0_r)
669 IF (is_triplet) THEN
670 ! split the density and response density arrays for triplet calculation
671 ALLOCATE (rhot0)
672 CALL qs_rho_create(rhot0)
673 CALL qs_rho_copy(rho0, rhot0, auxbas_pw_pool, 2, factor=2.0_dp)
674 CALL qs_rho_get(rhot0, rho_r=rho0_r, tau_r=tau0_r)
675 CALL xc_prep_2nd_deriv(xc_deriv_set, xc_rho_set, rho0_r, auxbas_pw_pool, weights, &
676 xc_section=xc_section, tau_r=tau0_r)
677 CALL qs_rho_release(rhot0)
678 DEALLOCATE (rhot0)
679 ELSE
680 CALL qs_rho_get(rho0, rho_r=rho0_r, tau_r=tau0_r)
681 CALL xc_prep_2nd_deriv(xc_deriv_set, xc_rho_set, rho0_r, auxbas_pw_pool, weights, &
682 xc_section=xc_section, tau_r=tau0_r)
683 END IF
684
685 CALL timestop(handle)
686
687 END SUBROUTINE qs_fxc_deriv
688
689! **************************************************************************************************
690!> \brief ...
691!> \param qs_env ...
692!> \param xc_deriv_set ...
693!> \param xc_rho_set ...
694!> \param rho1_struct ...
695!> \param rho0_atom_set ...
696!> \param xc_section ...
697!> \param do_onecenter ...
698!> \param fxc_rho ...
699!> \param fxc_tau ...
700!> \param rho1_atom_set ...
701!> \param do_scale ...
702!> \param is_triplet ...
703!> \param spinflip ...
704!> \param pw_env_ext ...
705!> \param kind_set_external ...
706!> \param para_env_external ...
707!> \param compute_virial ...
708!> \param virial_xc ...
709! **************************************************************************************************
710 SUBROUTINE qs_fxc_apply(qs_env, xc_deriv_set, xc_rho_set, rho1_struct, rho0_atom_set, &
711 xc_section, do_onecenter, fxc_rho, fxc_tau, rho1_atom_set, &
712 do_scale, is_triplet, spinflip, pw_env_ext, &
713 kind_set_external, para_env_external, compute_virial, virial_xc)
714
715 TYPE(qs_environment_type), POINTER :: qs_env
716 TYPE(xc_derivative_set_type) :: xc_deriv_set
717 TYPE(xc_rho_set_type) :: xc_rho_set
718 TYPE(qs_rho_type), POINTER :: rho1_struct
719 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho0_atom_set
720 TYPE(section_vals_type), POINTER :: xc_section
721 LOGICAL, INTENT(IN) :: do_onecenter
722 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau
723 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho1_atom_set
724 LOGICAL, INTENT(IN), OPTIONAL :: do_scale, is_triplet, spinflip
725 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env_ext
726 TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
727 POINTER :: kind_set_external
728 TYPE(mp_para_env_type), INTENT(IN), OPTIONAL :: para_env_external
729 LOGICAL, INTENT(IN), OPTIONAL :: compute_virial
730 REAL(kind=dp), DIMENSION(3, 3), INTENT(INOUT), &
731 OPTIONAL :: virial_xc
732
733 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_apply'
734
735 INTEGER :: handle, ispin, nspins
736 LOGICAL :: do_virial, uf_grid
737 TYPE(dft_control_type), POINTER :: dft_control
738 TYPE(pw_env_type), POINTER :: pw_env
739 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool, xc_pw_pool
740 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho_lo, fxc_rho_uf, fxc_tau_lo, &
741 fxc_tau_uf
742 TYPE(pw_r3d_rs_type), POINTER :: weights, weights_uf
743 TYPE(qs_rho_type), POINTER :: rho1_uf
744
745 CALL timeset(routinen, handle)
746
747 do_virial = .false.
748 IF (PRESENT(compute_virial)) do_virial = compute_virial
749
750 CALL get_qs_env(qs_env, dft_control=dft_control)
751
752 IF (PRESENT(pw_env_ext)) THEN
753 pw_env => pw_env_ext
754 ELSE
755 CALL get_qs_env(qs_env, pw_env=pw_env)
756 END IF
757 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, xc_pw_pool=xc_pw_pool)
758 uf_grid = .NOT. pw_grid_compare(auxbas_pw_pool%pw_grid, xc_pw_pool%pw_grid)
759
760 nspins = dft_control%nspins
761 IF (ASSOCIATED(fxc_rho)) THEN
762 cpassert(nspins == SIZE(fxc_rho))
763 END IF
764 IF (ASSOCIATED(fxc_tau)) THEN
765 cpassert(nspins == SIZE(fxc_tau))
766 END IF
767
768 CALL get_qs_env(qs_env, xcint_weights=weights)
769
770 NULLIFY (fxc_rho_lo, fxc_tau_lo)
771 IF (uf_grid) THEN
772 NULLIFY (weights_uf)
773 IF (ASSOCIATED(weights)) THEN
774 ALLOCATE (weights_uf)
775 CALL xc_pw_pool%create_pw(weights_uf)
776 block
777 TYPE(pw_c1d_gs_type) :: weights_g, weights_g_uf
778 CALL auxbas_pw_pool%create_pw(weights_g)
779 CALL xc_pw_pool%create_pw(weights_g_uf)
780 CALL pw_transfer(weights, weights_g)
781 CALL pw_transfer(weights_g, weights_g_uf)
782 CALL pw_transfer(weights_g_uf, weights_uf)
783 CALL xc_pw_pool%give_back_pw(weights_g_uf)
784 CALL auxbas_pw_pool%give_back_pw(weights_g)
785 END block
786 END IF
787 !
788 ALLOCATE (rho1_uf)
789 CALL qs_rho_create(rho1_uf)
790 CALL qs_rho_transfer(rho1_struct, rho1_uf, auxbas_pw_pool, xc_pw_pool)
791 !
792 NULLIFY (fxc_rho_uf, fxc_tau_uf)
793 CALL qs_fxc_eval(xc_deriv_set, xc_rho_set, rho1_uf, xc_section, &
794 weights_uf, xc_pw_pool, fxc_rho_uf, fxc_tau_uf, &
795 is_triplet=is_triplet, spinflip=spinflip, &
796 compute_virial=do_virial, virial_xc=virial_xc)
797 !
798 CALL qs_rho_release(rho1_uf)
799 DEALLOCATE (rho1_uf)
800 IF (ASSOCIATED(weights_uf)) THEN
801 CALL xc_pw_pool%give_back_pw(weights_uf)
802 DEALLOCATE (weights_uf)
803 END IF
804 IF (ASSOCIATED(fxc_rho_uf)) THEN
805 ALLOCATE (fxc_rho_lo(SIZE(fxc_rho_uf)))
806 DO ispin = 1, SIZE(fxc_rho_uf)
807 CALL auxbas_pw_pool%create_pw(fxc_rho_lo(ispin))
808 block
809 TYPE(pw_c1d_gs_type) :: fxc_g, fxc_g_uf
810 CALL auxbas_pw_pool%create_pw(fxc_g)
811 CALL xc_pw_pool%create_pw(fxc_g_uf)
812 CALL pw_transfer(fxc_rho_uf(ispin), fxc_g_uf)
813 CALL pw_transfer(fxc_g_uf, fxc_g)
814 CALL pw_transfer(fxc_g, fxc_rho_lo(ispin))
815 CALL xc_pw_pool%give_back_pw(fxc_g_uf)
816 CALL auxbas_pw_pool%give_back_pw(fxc_g)
817 END block
818 CALL xc_pw_pool%give_back_pw(fxc_rho_uf(ispin))
819 END DO
820 DEALLOCATE (fxc_rho_uf)
821 END IF
822 IF (ASSOCIATED(fxc_tau_uf)) THEN
823 ALLOCATE (fxc_tau_lo(SIZE(fxc_tau_uf)))
824 DO ispin = 1, SIZE(fxc_tau_uf)
825 CALL auxbas_pw_pool%create_pw(fxc_tau_lo(ispin))
826 block
827 TYPE(pw_c1d_gs_type) :: fxc_g, fxc_g_uf
828 CALL auxbas_pw_pool%create_pw(fxc_g)
829 CALL xc_pw_pool%create_pw(fxc_g_uf)
830 CALL pw_transfer(fxc_tau_uf(ispin), fxc_g_uf)
831 CALL pw_transfer(fxc_g_uf, fxc_g)
832 CALL pw_transfer(fxc_g, fxc_tau_lo(ispin))
833 CALL xc_pw_pool%give_back_pw(fxc_g_uf)
834 CALL auxbas_pw_pool%give_back_pw(fxc_g)
835 END block
836 CALL xc_pw_pool%give_back_pw(fxc_tau_uf(ispin))
837 END DO
838 DEALLOCATE (fxc_tau_uf)
839 END IF
840
841 ELSE
842 CALL qs_fxc_eval(xc_deriv_set, xc_rho_set, rho1_struct, xc_section, &
843 weights, auxbas_pw_pool, fxc_rho_lo, fxc_tau_lo, &
844 is_triplet=is_triplet, spinflip=spinflip, &
845 compute_virial=do_virial, virial_xc=virial_xc)
846 END IF
847
848 ! return potentials
849 IF (ASSOCIATED(fxc_rho)) THEN
850 DO ispin = 1, min(SIZE(fxc_rho_lo), SIZE(fxc_rho))
851 CALL pw_transfer(fxc_rho_lo(ispin), fxc_rho(ispin))
852 END DO
853 DO ispin = 1, SIZE(fxc_rho_lo)
854 CALL auxbas_pw_pool%give_back_pw(fxc_rho_lo(ispin))
855 END DO
856 DEALLOCATE (fxc_rho_lo)
857 ELSE
858 fxc_rho => fxc_rho_lo
859 END IF
860 IF (ASSOCIATED(fxc_tau)) THEN
861 IF (ASSOCIATED(fxc_tau_lo)) THEN
862 DO ispin = 1, min(SIZE(fxc_tau_lo), SIZE(fxc_tau))
863 CALL pw_transfer(fxc_tau_lo(ispin), fxc_tau(ispin))
864 END DO
865 DO ispin = 1, SIZE(fxc_tau_lo)
866 CALL auxbas_pw_pool%give_back_pw(fxc_tau_lo(ispin))
867 END DO
868 DEALLOCATE (fxc_tau_lo)
869 ELSE
870 DO ispin = 1, nspins
871 CALL pw_zero(fxc_tau(ispin))
872 END DO
873 END IF
874 ELSE
875 fxc_tau => fxc_tau_lo
876 END IF
877
878 IF (do_onecenter) THEN
879 CALL fxc_atom_calc(qs_env, rho0_atom_set, rho1_atom_set, xc_section, &
880 do_scale=do_scale, do_triplet=is_triplet, do_sf=spinflip, &
881 para_env_ext=para_env_external, &
882 kind_set_external=kind_set_external)
883 END IF
884
885 CALL timestop(handle)
886
887 END SUBROUTINE qs_fxc_apply
888
889! **************************************************************************************************
890!> \brief ...
891!> \param xc_deriv_set ...
892!> \param xc_rho_set ...
893!> \param rho1 ...
894!> \param xc_section ...
895!> \param weights ...
896!> \param auxbas_pw_pool ...
897!> \param fxc_rho ...
898!> \param fxc_tau ...
899!> \param is_triplet ...
900!> \param spinflip ...
901!> \param compute_virial ...
902!> \param virial_xc ...
903! **************************************************************************************************
904 SUBROUTINE qs_fxc_eval(xc_deriv_set, xc_rho_set, rho1, xc_section, weights, auxbas_pw_pool, &
905 fxc_rho, fxc_tau, is_triplet, spinflip, &
906 compute_virial, virial_xc)
907
908 TYPE(xc_derivative_set_type) :: xc_deriv_set
909 TYPE(xc_rho_set_type) :: xc_rho_set
910 TYPE(qs_rho_type), POINTER :: rho1
911 TYPE(section_vals_type), POINTER :: xc_section
912 TYPE(pw_r3d_rs_type), POINTER :: weights
913 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
914 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau
915 LOGICAL, INTENT(IN), OPTIONAL :: is_triplet, spinflip, compute_virial
916 REAL(kind=dp), DIMENSION(3, 3), INTENT(INOUT), &
917 OPTIONAL :: virial_xc
918
919 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_eval'
920
921 INTEGER :: handle, ispin, mspins, nspins
922 INTEGER, DIMENSION(2, 3) :: bo
923 LOGICAL :: do_analytic, do_sf, do_triplet, &
924 do_virial, lsd
925 REAL(kind=dp), DIMENSION(:, :, :, :), POINTER :: vxg
926 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho1_g
927 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, tau1_r
928 TYPE(qs_rho_type), POINTER :: rhot1
929 TYPE(section_vals_type), POINTER :: xc_fun_section
930 TYPE(xc_rho_cflags_type) :: needs
931 TYPE(xc_rho_set_type) :: rho1_set
932
933 CALL timeset(routinen, handle)
934
935 do_triplet = .false.
936 IF (PRESENT(is_triplet)) do_triplet = is_triplet
937
938 do_sf = .false.
939 IF (PRESENT(spinflip)) do_sf = spinflip
940
941 do_virial = .false.
942 IF (PRESENT(compute_virial)) do_virial = compute_virial
943
944 do_analytic = section_get_lval(xc_section, "2ND_DERIV_ANALYTICAL")
945
946 CALL qs_rho_get(rho1, rho_r=rho1_r, tau_r=tau1_r)
947 NULLIFY (rho1_g)
948
949 mspins = SIZE(rho1_r)
950 nspins = SIZE(rho1_r)
951 lsd = (nspins == 2)
952 IF (nspins == 1 .AND. do_triplet) THEN
953 nspins = 2
954 lsd = .true.
955 ELSE IF (do_sf) THEN
956 nspins = 1
957 mspins = 1
958 lsd = .true.
959 END IF
960
961 cpassert(.NOT. ASSOCIATED(fxc_rho))
962 cpassert(.NOT. ASSOCIATED(fxc_tau))
963 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
964 needs = xc_functionals_get_needs(xc_fun_section, lsd, .true.)
965 ALLOCATE (fxc_rho(mspins))
966 DO ispin = 1, mspins
967 CALL auxbas_pw_pool%create_pw(fxc_rho(ispin))
968 CALL pw_zero(fxc_rho(ispin))
969 END DO
970 IF (needs%tau .OR. needs%tau_spin) THEN
971 IF (.NOT. ASSOCIATED(tau1_r)) THEN
972 cpabort("Tau-dependent functionals requires allocated kinetic energy density grid")
973 END IF
974 ALLOCATE (fxc_tau(mspins))
975 DO ispin = 1, mspins
976 CALL auxbas_pw_pool%create_pw(fxc_tau(ispin))
977 CALL pw_zero(fxc_tau(ispin))
978 END DO
979 END IF
980
981 IF (mspins == 1 .AND. do_triplet) THEN
982 ! split the density and response density arrays for triplet calculation
983 ALLOCATE (rhot1)
984 CALL qs_rho_create(rhot1)
985 CALL qs_rho_copy(rho1, rhot1, auxbas_pw_pool, 2, factor=2.0_dp)
986 !
987 CALL qs_rho_get(rhot1, rho_r=rho1_r, tau_r=tau1_r)
988 END IF
989
990 bo = rho1_r(1)%pw_grid%bounds_local
991 ! create the place where to store the argument for the functionals
992 CALL xc_rho_set_create(rho1_set, bo, &
993 rho_cutoff=section_get_rval(xc_section, "DENSITY_CUTOFF"), &
994 drho_cutoff=section_get_rval(xc_section, "GRADIENT_CUTOFF"), &
995 tau_cutoff=section_get_rval(xc_section, "TAU_CUTOFF"))
996
997 ! calculate the arguments needed by the functionals
998 CALL xc_rho_set_update(rho1_set, rho1_r, rho1_g, tau1_r, needs, &
999 section_get_ival(xc_section, "XC_GRID%XC_DERIV"), &
1000 section_get_ival(xc_section, "XC_GRID%XC_SMOOTH_RHO"), &
1001 auxbas_pw_pool, spinflip=do_sf)
1002
1003 IF (mspins == 1 .AND. do_triplet .AND. do_analytic) THEN
1004
1005 CALL xc_calc_2nd_deriv_analytical(fxc_rho, fxc_tau, xc_deriv_set, xc_rho_set, &
1006 rho1_set, auxbas_pw_pool, xc_section, &
1007 gapw=.false., vxg=vxg, tddfpt_fac=-1.0_dp, spinflip=do_sf, &
1008 compute_virial=compute_virial, virial_xc=virial_xc)
1009
1010 ELSE IF (do_analytic) THEN
1011
1012 CALL xc_calc_2nd_deriv_analytical(fxc_rho, fxc_tau, xc_deriv_set, xc_rho_set, &
1013 rho1_set, auxbas_pw_pool, xc_section, &
1014 gapw=.false., vxg=vxg, spinflip=do_sf, &
1015 compute_virial=compute_virial, virial_xc=virial_xc)
1016
1017 ELSE
1018
1019 CALL xc_calc_2nd_deriv_numerical(fxc_rho, fxc_tau, xc_rho_set, rho1_r, rho1_g, tau1_r, &
1020 auxbas_pw_pool, weights, xc_section, &
1021 do_triplet, compute_virial, virial_xc, xc_deriv_set)
1022
1023 END IF
1024
1025 IF (mspins == 1 .AND. do_triplet) THEN
1026 CALL qs_rho_release(rhot1)
1027 DEALLOCATE (rhot1)
1028 END IF
1029 CALL xc_rho_set_release(rho1_set)
1030
1031 CALL timestop(handle)
1032
1033 END SUBROUTINE qs_fxc_eval
1034
1035! **************************************************************************************************
1036!> \brief ...
1037!> \param qs_env ...
1038!> \param rho0_struct ...
1039!> \param rho1_struct ...
1040!> \param xc_section ...
1041!> \param accuracy ...
1042!> \param fxc_rho ...
1043!> \param fxc_tau ...
1044!> \param is_triplet ...
1045!> \param spinflip ...
1046!>
1047!>
1048!> https://en.wikipedia.org/wiki/Finite_difference_coefficient
1049!> ---------------------------------------------------------------------------------------------------
1050!> Derivative Accuracy 4 3 2 1 0 1 2 3 4
1051!> ---------------------------------------------------------------------------------------------------
1052!> 1 2 -1/2 0 1/2
1053!> 4 1/12 -2/3 0 2/3 -1/12
1054!> 6 -1/60 3/20 -3/4 0 3/4 -3/20 1/60
1055!> 8 1/280 -4/105 1/5 -4/5 0 4/5 -1/5 4/105 -1/280
1056!> ---------------------------------------------------------------------------------------------------
1057!> 2 2 1 -2 1
1058!> 4 -1/12 4/3 -5/2 4/3 -1/12
1059!> 6 1/90 -3/20 3/2 -49/18 3/2 -3/20 1/90
1060!> 8 -1/560 8/315 -1/5 8/5 -205/72 8/5 -1/5 8/315 -1/560
1061!> ---------------------------------------------------------------------------------------------------
1062! **************************************************************************************************
1063 SUBROUTINE qs_fxc_fdiff(qs_env, rho0_struct, rho1_struct, xc_section, accuracy, &
1064 fxc_rho, fxc_tau, is_triplet, spinflip)
1065
1066 TYPE(qs_environment_type), POINTER :: qs_env
1067 TYPE(qs_rho_type), POINTER :: rho0_struct, rho1_struct
1068 TYPE(section_vals_type), POINTER :: xc_section
1069 INTEGER, INTENT(IN) :: accuracy
1070 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau
1071 LOGICAL, INTENT(IN), OPTIONAL :: is_triplet, spinflip
1072
1073 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_fdiff'
1074 REAL(kind=dp), PARAMETER :: epsrho = 5.e-4_dp
1075
1076 INTEGER :: handle, ispin, istep, nspins, nstep
1077 LOGICAL :: do_sf, do_triplet
1078 REAL(kind=dp) :: alpha, beta, exc, oeps1
1079 REAL(kind=dp), DIMENSION(-4:4) :: ak
1080 TYPE(dft_control_type), POINTER :: dft_control
1081 TYPE(pw_env_type), POINTER :: pw_env
1082 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1083 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_tau_rspace, vxc00
1084 TYPE(qs_ks_env_type), POINTER :: ks_env
1085 TYPE(qs_rho_type), POINTER :: rhoin
1086
1087 CALL timeset(routinen, handle)
1088
1089 cpassert(.NOT. ASSOCIATED(fxc_rho))
1090 cpassert(.NOT. ASSOCIATED(fxc_tau))
1091 cpassert(ASSOCIATED(rho0_struct))
1092 cpassert(ASSOCIATED(rho1_struct))
1093
1094 do_triplet = .false.
1095 IF (PRESENT(is_triplet)) do_triplet = is_triplet
1096
1097 do_sf = .false.
1098 IF (PRESENT(spinflip)) do_sf = spinflip
1099 IF (do_sf) THEN
1100 cpabort("Spin Flip TDDFT only available with analytic 2nd xc derivatives")
1101 END IF
1102
1103 ak = 0.0_dp
1104 SELECT CASE (accuracy)
1105 CASE (:4)
1106 nstep = 2
1107 ak(-2:2) = [1.0_dp, -8.0_dp, 0.0_dp, 8.0_dp, -1.0_dp]/12.0_dp
1108 CASE (5:7)
1109 nstep = 3
1110 ak(-3:3) = [-1.0_dp, 9.0_dp, -45.0_dp, 0.0_dp, 45.0_dp, -9.0_dp, 1.0_dp]/60.0_dp
1111 CASE (8:)
1112 nstep = 4
1113 ak(-4:4) = [1.0_dp, -32.0_dp/3.0_dp, 56.0_dp, -224.0_dp, 0.0_dp, &
1114 224.0_dp, -56.0_dp, 32.0_dp/3.0_dp, -1.0_dp]/280.0_dp
1115 END SELECT
1116
1117 CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control, pw_env=pw_env)
1118 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1119
1120 nspins = dft_control%nspins
1121 exc = 0.0_dp
1122
1123 DO istep = -nstep, nstep
1124
1125 IF (ak(istep) /= 0.0_dp) THEN
1126 alpha = 1.0_dp
1127 beta = real(istep, kind=dp)*epsrho
1128 NULLIFY (rhoin)
1129 ALLOCATE (rhoin)
1130 CALL qs_rho_create(rhoin)
1131 NULLIFY (vxc00, v_tau_rspace)
1132 IF (do_triplet) THEN
1133 cpassert(nspins == 1)
1134 ! rhoin = (0.5 rho0, 0.5 rho0)
1135 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, 2)
1136 ! rhoin = (0.5 rho0 + 0.5 rho1, 0.5 rho0)
1137 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, 0.5_dp*beta)
1138 CALL qs_vxc_create(ks_env, rhoin, xc_section, vxc00, v_tau_rspace, exc)
1139 CALL pw_axpy(vxc00(2), vxc00(1), -1.0_dp)
1140 IF (ASSOCIATED(v_tau_rspace)) CALL pw_axpy(v_tau_rspace(2), v_tau_rspace(1), -1.0_dp)
1141 ELSE
1142 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, nspins)
1143 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, beta)
1144 CALL qs_vxc_create(ks_env, rhoin, xc_section, vxc00, v_tau_rspace, exc)
1145 END IF
1146 CALL qs_rho_release(rhoin)
1147 DEALLOCATE (rhoin)
1148 IF (.NOT. ASSOCIATED(fxc_rho)) THEN
1149 ALLOCATE (fxc_rho(nspins))
1150 DO ispin = 1, nspins
1151 CALL auxbas_pw_pool%create_pw(fxc_rho(ispin))
1152 CALL pw_zero(fxc_rho(ispin))
1153 END DO
1154 END IF
1155 DO ispin = 1, nspins
1156 CALL pw_axpy(vxc00(ispin), fxc_rho(ispin), ak(istep))
1157 END DO
1158 DO ispin = 1, SIZE(vxc00)
1159 CALL auxbas_pw_pool%give_back_pw(vxc00(ispin))
1160 END DO
1161 DEALLOCATE (vxc00)
1162 IF (ASSOCIATED(v_tau_rspace)) THEN
1163 IF (.NOT. ASSOCIATED(fxc_tau)) THEN
1164 ALLOCATE (fxc_tau(nspins))
1165 DO ispin = 1, nspins
1166 CALL auxbas_pw_pool%create_pw(fxc_tau(ispin))
1167 CALL pw_zero(fxc_tau(ispin))
1168 END DO
1169 END IF
1170 DO ispin = 1, nspins
1171 CALL pw_axpy(v_tau_rspace(ispin), fxc_tau(ispin), ak(istep))
1172 END DO
1173 DO ispin = 1, SIZE(v_tau_rspace)
1174 CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
1175 END DO
1176 DEALLOCATE (v_tau_rspace)
1177 END IF
1178 END IF
1179
1180 END DO
1181
1182 oeps1 = 1.0_dp/epsrho
1183 DO ispin = 1, nspins
1184 CALL pw_scale(fxc_rho(ispin), oeps1)
1185 END DO
1186 IF (ASSOCIATED(fxc_tau)) THEN
1187 DO ispin = 1, nspins
1188 CALL pw_scale(fxc_tau(ispin), oeps1)
1189 END DO
1190 END IF
1191
1192 CALL timestop(handle)
1193
1194 END SUBROUTINE qs_fxc_fdiff
1195
1196END MODULE qs_fxc
pw_methods::pw_axpy
Definition pw_methods.F:165
pw_methods::pw_scale
Definition pw_methods.F:94
pw_methods::pw_transfer
Definition pw_methods.F:304
pw_methods::pw_zero
Definition pw_methods.F:83
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:637
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_get_rval
real(kind=dp) function, public section_get_rval(section_vals, keyword_name)
...
Definition input_section_types.F:953
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:985
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:735
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1052
input_section_types::section_get_lval
logical function, public section_get_lval(section_vals, keyword_name)
...
Definition input_section_types.F:1017
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
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_grids
This module defines the grid data type and some basic operations on it.
Definition pw_grids.F:36
pw_grids::pw_grid_compare
logical function, public pw_grid_compare(grida, gridb)
Check if two pw_grids are equal.
Definition pw_grids.F:148
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_dispersion_nonloc
Calculation of non local dispersion functionals Some routines adapted from: Copyright (C) 2001-2009 Q...
Definition qs_dispersion_nonloc.F:19
qs_dispersion_nonloc::qs_fxc_nlvdw_fdiff
subroutine, public qs_fxc_nlvdw_fdiff(qs_env, dispersion_env, rho0_r, rho1_r, accuracy, epsrho, fxc_rho)
Second derivative of nl-vdW potential using finite differences.
Definition qs_dispersion_nonloc.F:430
qs_dispersion_types
Definition of disperson types for DFT calculations.
Definition qs_dispersion_types.F:12
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, mimic, 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, matrix_vhxc, 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, xcint_weights, 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:545
qs_fxc_atom
routines that build the integrals of the Fxc kernel calculated for the atomic density in the basis se...
Definition qs_fxc_atom.F:12
qs_fxc_atom::fxc_atom_calc
subroutine, public fxc_atom_calc(qs_env, rho_atom_set, rho1_atom_set, xc_section, para_env_ext, do_scale, do_triplet, do_sf, kind_set_external)
...
Definition qs_fxc_atom.F:76
qs_fxc
Setup Routine for Fxc Potentials.
Definition qs_fxc.F:15
qs_fxc::qs_fxc_apply
subroutine, public qs_fxc_apply(qs_env, xc_deriv_set, xc_rho_set, rho1_struct, rho0_atom_set, xc_section, do_onecenter, fxc_rho, fxc_tau, rho1_atom_set, do_scale, is_triplet, spinflip, pw_env_ext, kind_set_external, para_env_external, compute_virial, virial_xc)
...
Definition qs_fxc.F:714
qs_fxc::qs_fxc_prep
subroutine, public qs_fxc_prep(qs_env, rho0_struct, xc_rho_set, xc_deriv_set, xc_section, pw_env_ext, is_triplet)
...
Definition qs_fxc.F:539
qs_fxc::qs_fxc_create
subroutine, public qs_fxc_create(qs_env, rho0_struct, rho1_struct, rho0_atom_set, xc_section, do_onecenter, fxc_rho, fxc_tau, rho1_atom_set, do_scale, is_triplet, spinflip, no_weights, uf_grid_results, pw_env_ext, kind_set_external, para_env_external, dispersion_env, compute_virial, virial_xc)
...
Definition qs_fxc.F:109
qs_fxc::qs_fxc_fdiff
subroutine, public qs_fxc_fdiff(qs_env, rho0_struct, rho1_struct, xc_section, accuracy, fxc_rho, fxc_tau, is_triplet, spinflip)
...
Definition qs_fxc.F:1065
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_ks_types
Definition qs_ks_types.F:15
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_copy
subroutine, public qs_rho_copy(rho_input, rho_output, auxbas_pw_pool, mspin, factor)
Allocate a density structure and fill it with data from an input structure SIZE(rho_input) == mspin =...
Definition qs_rho_methods.F:779
qs_rho_methods::qs_rho_scale_and_add
subroutine, public qs_rho_scale_and_add(rhoa, rhob, alpha, beta)
rhoa = alpha*rhoa+beta*rhob
Definition qs_rho_methods.F:1445
qs_rho_methods::qs_rho_transfer
subroutine, public qs_rho_transfer(rho_input, rho_output, in_pw_pool, out_pw_pool)
Allocate a density structure and fill it with data from an input structure Transfer all data to input...
Definition qs_rho_methods.F:1078
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_rho_types::qs_rho_create
subroutine, public qs_rho_create(rho)
Allocates a new instance of rho.
Definition qs_rho_types.F:101
qs_rho_types::qs_rho_release
subroutine, public qs_rho_release(rho_struct)
releases a rho_struct by decreasing the reference count by one and deallocating if it reaches 0 (to b...
Definition qs_rho_types.F:115
qs_vxc
Definition qs_vxc.F:16
qs_vxc::qs_vxc_create
subroutine, public qs_vxc_create(ks_env, rho_struct, xc_section, vxc_rho, vxc_tau, exc, just_energy, edisp, dispersion_env, adiabatic_rescale_factor, pw_env_external, native_skala_atom_force, qs_env_external, native_gapw_composite_override, native_skala_defer_to_atom_composite)
calculates and allocates the xc potential, already reducing it to the dependence on rho and the one o...
Definition qs_vxc.F:120
xc_derivative_set_types
represent a group ofunctional derivatives
Definition xc_derivative_set_types.F:14
xc_derivative_set_types::xc_dset_release
subroutine, public xc_dset_release(derivative_set)
releases a derivative set
Definition xc_derivative_set_types.F:143
xc_derivatives
Definition xc_derivatives.F:9
xc_derivatives::xc_functionals_get_needs
type(xc_rho_cflags_type) function, public xc_functionals_get_needs(functionals, lsd, calc_potential)
...
Definition xc_derivatives.F:774
xc_rho_cflags_types
contains the structure
Definition xc_rho_cflags_types.F:14
xc_rho_set_types
contains the structure
Definition xc_rho_set_types.F:14
xc_rho_set_types::xc_rho_set_create
subroutine, public xc_rho_set_create(rho_set, local_bounds, rho_cutoff, drho_cutoff, tau_cutoff)
allocates and does (minimal) initialization of a rho_set
Definition xc_rho_set_types.F:111
xc_rho_set_types::xc_rho_set_release
subroutine, public xc_rho_set_release(rho_set, pw_pool)
releases the given rho_set
Definition xc_rho_set_types.F:129
xc_rho_set_types::xc_rho_set_update
subroutine, public xc_rho_set_update(rho_set, rho_r, rho_g, tau, needs, xc_deriv_method_id, xc_rho_smooth_id, pw_pool, spinflip)
updates the given rho set with the density given by rho_r (and rho_g). The rho set will contain the c...
Definition xc_rho_set_types.F:691
xc
Exchange and Correlation functional calculations.
Definition xc.F:17
xc::xc_prep_2nd_deriv
subroutine, public xc_prep_2nd_deriv(deriv_set, rho_set, rho_r, pw_pool, weights, xc_section, tau_r)
Prepare objects for the calculation of the 2nd derivatives of the density functional....
Definition xc.F:9863
xc::xc_calc_2nd_deriv_analytical
subroutine, public xc_calc_2nd_deriv_analytical(v_xc, v_xc_tau, deriv_set, rho_set, rho1_set, pw_pool, xc_section, gapw, vxg, tddfpt_fac, compute_virial, virial_xc, spinflip)
Calculates the second derivative of E_xc at rho in the direction rho1 (if you see the second derivati...
Definition xc.F:2060
xc::xc_calc_2nd_deriv_numerical
subroutine, public xc_calc_2nd_deriv_numerical(v_xc, v_tau, rho_set, rho1_r, rho1_g, tau1_r, pw_pool, weights, xc_section, do_triplet, calc_virial, virial_xc, deriv_set)
calculates 2nd derivative numerically
Definition xc.F:1066
cp_control_types::dft_control_type
Definition cp_control_types.F:786
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:768
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
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_dispersion_types::qs_dispersion_type
Definition qs_dispersion_types.F:34
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:224
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
xc_derivative_set_types::xc_derivative_set_type
A derivative set contains the different derivatives of a xc-functional in form of a linked list.
Definition xc_derivative_set_types.F:48
xc_rho_cflags_types::xc_rho_cflags_type
contains a flag for each component of xc_rho_set, so that you can use it to tell which components you...
Definition xc_rho_cflags_types.F:48
xc_rho_set_types::xc_rho_set_type
represent a density, with all the representation and data needed to perform a functional evaluation
Definition xc_rho_set_types.F:78