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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(nspins))
234 DO ispin = 1, nspins
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(nspins))
252 DO ispin = 1, nspins
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 END IF
267 END IF
268
269 ELSE
270 CALL qs_fxc_calculate(rho0_struct, rho1_struct, xc_section, weights, auxbas_pw_pool, &
271 fxc_rho_lo, fxc_tau_lo, &
272 is_triplet=is_triplet, spinflip=spinflip, &
273 compute_virial=do_virial, virial_xc=virial_xc)
274 END IF
275
276 ! nonlocal vdW functionals
277 vdw_nl = .false.
278 IF (PRESENT(dispersion_env)) THEN
279 CALL section_vals_val_get(xc_section, "VDW_POTENTIAL%POTENTIAL_TYPE", i_val=vdw)
280 vdw_nl = (vdw == xc_vdw_fun_nonloc)
281 IF (vdw_nl) THEN
282 nsteps = section_get_ival(xc_section, "NSTEPS")
283 order = 2*nsteps
284 eps_delta = section_get_rval(xc_section, "STEP_SIZE")
285 CALL qs_rho_get(rho1_struct, rho_r=rho1_r)
286 ALLOCATE (fxc_vdw(nspins))
287 DO ispin = 1, nspins
288 CALL auxbas_pw_pool%create_pw(fxc_vdw(ispin))
289 END DO
290 CALL qs_fxc_nlvdw_fdiff(qs_env, dispersion_env, rho_r, rho1_r, &
291 order, eps_delta, fxc_vdw)
292 END IF
293 END IF
294
295 ! de-apply NLCC density
296 IF (ASSOCIATED(rho_nlcc)) THEN
297 factor = -1.0_dp
298 DO ispin = 1, nspins
299 CALL pw_axpy(rho_nlcc, rho_r(ispin), factor)
300 CALL pw_axpy(rho_nlcc_g, rho_g(ispin), factor)
301 END DO
302 END IF
303
304 ! return potentials
305 IF (ASSOCIATED(fxc_rho)) THEN
306 DO ispin = 1, min(SIZE(fxc_rho_lo), SIZE(fxc_rho))
307 CALL pw_transfer(fxc_rho_lo(ispin), fxc_rho(ispin))
308 END DO
309 DO ispin = 1, SIZE(fxc_rho_lo)
310 CALL auxbas_pw_pool%give_back_pw(fxc_rho_lo(ispin))
311 END DO
312 DEALLOCATE (fxc_rho_lo)
313 ELSE
314 fxc_rho => fxc_rho_lo
315 END IF
316 IF (ASSOCIATED(fxc_tau)) THEN
317 IF (ASSOCIATED(fxc_tau_lo)) THEN
318 DO ispin = 1, min(SIZE(fxc_tau_lo), SIZE(fxc_tau))
319 CALL pw_transfer(fxc_tau_lo(ispin), fxc_tau(ispin))
320 END DO
321 DO ispin = 1, SIZE(fxc_tau_lo)
322 CALL auxbas_pw_pool%give_back_pw(fxc_tau_lo(ispin))
323 END DO
324 DEALLOCATE (fxc_tau_lo)
325 ELSE
326 DO ispin = 1, nspins
327 CALL pw_zero(fxc_tau(ispin))
328 END DO
329 END IF
330 ELSE
331 fxc_tau => fxc_tau_lo
332 END IF
333
334 ! Add possible nl-vdW pootential
335 IF (vdw_nl) THEN
336 DO ispin = 1, nspins
337 CALL pw_axpy(fxc_vdw(ispin), fxc_rho(ispin), 1.0_dp)
338 CALL auxbas_pw_pool%give_back_pw(fxc_vdw(ispin))
339 END DO
340 DEALLOCATE (fxc_vdw)
341 END IF
342
343 IF (do_onecenter) THEN
344 CALL fxc_atom_calc(qs_env, rho0_atom_set, rho1_atom_set, xc_section, &
345 do_scale=do_scale, do_triplet=is_triplet, do_sf=spinflip, &
346 para_env_ext=para_env_external, &
347 kind_set_external=kind_set_external)
348 END IF
349
350 CALL timestop(handle)
351
352 END SUBROUTINE qs_fxc_create
353
354! **************************************************************************************************
355!> \brief ...
356!> \param rho0 ...
357!> \param rho1 ...
358!> \param xc_section ...
359!> \param weights ...
360!> \param auxbas_pw_pool ...
361!> \param fxc_rho ...
362!> \param fxc_tau ...
363!> \param is_triplet ...
364!> \param spinflip ...
365!> \param compute_virial ...
366!> \param virial_xc ...
367! **************************************************************************************************
368 SUBROUTINE qs_fxc_calculate(rho0, rho1, xc_section, weights, auxbas_pw_pool, &
369 fxc_rho, fxc_tau, is_triplet, spinflip, &
370 compute_virial, virial_xc)
371
372 TYPE(qs_rho_type), POINTER :: rho0, rho1
373 TYPE(section_vals_type), POINTER :: xc_section
374 TYPE(pw_r3d_rs_type), POINTER :: weights
375 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
376 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau
377 LOGICAL, INTENT(IN), OPTIONAL :: is_triplet, spinflip, compute_virial
378 REAL(kind=dp), DIMENSION(3, 3), INTENT(INOUT), &
379 OPTIONAL :: virial_xc
380
381 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_calculate'
382
383 INTEGER :: handle, ispin, mspins, nspins
384 INTEGER, DIMENSION(2, 3) :: bo
385 LOGICAL :: do_analytic, do_sf, do_triplet, &
386 do_virial, lsd
387 REAL(kind=dp), DIMENSION(:, :, :, :), POINTER :: vxg
388 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho0_g, rho1_g
389 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho0_r, rho1_r, tau0_r, tau1_r
390 TYPE(qs_rho_type), POINTER :: rhot0, rhot1
391 TYPE(section_vals_type), POINTER :: xc_fun_section
392 TYPE(xc_derivative_set_type) :: xc_deriv_set
393 TYPE(xc_rho_cflags_type) :: needs
394 TYPE(xc_rho_set_type) :: rho0_set, rho1_set
395
396 CALL timeset(routinen, handle)
397
398 do_triplet = .false.
399 IF (PRESENT(is_triplet)) do_triplet = is_triplet
400
401 do_sf = .false.
402 IF (PRESENT(spinflip)) do_sf = spinflip
403
404 do_virial = .false.
405 IF (PRESENT(compute_virial)) do_virial = compute_virial
406
407 do_analytic = section_get_lval(xc_section, "2ND_DERIV_ANALYTICAL")
408
409 CALL qs_rho_get(rho0, rho_r=rho0_r, rho_g=rho0_g, tau_r=tau0_r)
410 CALL qs_rho_get(rho1, rho_r=rho1_r, tau_r=tau1_r)
411 NULLIFY (rho1_g)
412
413 mspins = SIZE(rho0_r)
414 nspins = SIZE(rho0_r)
415 lsd = (nspins == 2)
416 IF (nspins == 1 .AND. do_triplet) THEN
417 nspins = 2
418 lsd = .true.
419 ELSE IF (do_sf) THEN
420 nspins = 1
421 mspins = 1
422 lsd = .true.
423 END IF
424
425 cpassert(.NOT. ASSOCIATED(fxc_rho))
426 cpassert(.NOT. ASSOCIATED(fxc_tau))
427 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
428 needs = xc_functionals_get_needs(xc_fun_section, lsd, .true.)
429 ALLOCATE (fxc_rho(mspins))
430 DO ispin = 1, mspins
431 CALL auxbas_pw_pool%create_pw(fxc_rho(ispin))
432 CALL pw_zero(fxc_rho(ispin))
433 END DO
434 IF (needs%tau .OR. needs%tau_spin) THEN
435 IF (.NOT. ASSOCIATED(tau1_r)) THEN
436 cpabort("Tau-dependent functionals requires allocated kinetic energy density grid")
437 END IF
438 ALLOCATE (fxc_tau(mspins))
439 DO ispin = 1, mspins
440 CALL auxbas_pw_pool%create_pw(fxc_tau(ispin))
441 CALL pw_zero(fxc_tau(ispin))
442 END DO
443 END IF
444
445 IF (mspins == 1 .AND. do_triplet) THEN
446 ! split the density and response density arrays for triplet calculation
447 ALLOCATE (rhot0)
448 CALL qs_rho_create(rhot0)
449 CALL qs_rho_copy(rho0, rhot0, auxbas_pw_pool, 2, factor=2.0_dp)
450 !
451 ALLOCATE (rhot1)
452 CALL qs_rho_create(rhot1)
453 CALL qs_rho_copy(rho1, rhot1, auxbas_pw_pool, 2, factor=2.0_dp)
454 !
455 CALL qs_rho_get(rhot0, rho_r=rho0_r, rho_g=rho0_g, tau_r=tau0_r)
456 CALL qs_rho_get(rhot1, rho_r=rho1_r, tau_r=tau1_r)
457
458 CALL xc_prep_2nd_deriv(xc_deriv_set, rho0_set, rho0_r, auxbas_pw_pool, weights, &
459 xc_section=xc_section, tau_r=tau0_r)
460 bo = rho1_r(1)%pw_grid%bounds_local
461 ! create the place where to store the argument for the functionals
462 CALL xc_rho_set_create(rho1_set, bo, &
463 rho_cutoff=section_get_rval(xc_section, "DENSITY_CUTOFF"), &
464 drho_cutoff=section_get_rval(xc_section, "GRADIENT_CUTOFF"), &
465 tau_cutoff=section_get_rval(xc_section, "TAU_CUTOFF"))
466
467 ! calculate the arguments needed by the functionals
468 CALL xc_rho_set_update(rho1_set, rho1_r, rho1_g, tau1_r, needs, &
469 section_get_ival(xc_section, "XC_GRID%XC_DERIV"), &
470 section_get_ival(xc_section, "XC_GRID%XC_SMOOTH_RHO"), &
471 auxbas_pw_pool, spinflip=do_sf)
472 ELSE
473 CALL xc_prep_2nd_deriv(xc_deriv_set, rho0_set, rho0_r, auxbas_pw_pool, weights, &
474 xc_section=xc_section, tau_r=tau0_r)
475 bo = rho1_r(1)%pw_grid%bounds_local
476 ! create the place where to store the argument for the functionals
477 CALL xc_rho_set_create(rho1_set, bo, &
478 rho_cutoff=section_get_rval(xc_section, "DENSITY_CUTOFF"), &
479 drho_cutoff=section_get_rval(xc_section, "GRADIENT_CUTOFF"), &
480 tau_cutoff=section_get_rval(xc_section, "TAU_CUTOFF"))
481
482 ! calculate the arguments needed by the functionals
483 CALL xc_rho_set_update(rho1_set, rho1_r, rho1_g, tau1_r, needs, &
484 section_get_ival(xc_section, "XC_GRID%XC_DERIV"), &
485 section_get_ival(xc_section, "XC_GRID%XC_SMOOTH_RHO"), &
486 auxbas_pw_pool, spinflip=do_sf)
487 END IF
488
489 IF (mspins == 1 .AND. do_triplet .AND. do_analytic) THEN
490
491 CALL xc_calc_2nd_deriv_analytical(fxc_rho, fxc_tau, xc_deriv_set, rho0_set, &
492 rho1_set, auxbas_pw_pool, xc_section, &
493 gapw=.false., vxg=vxg, tddfpt_fac=-1.0_dp, spinflip=do_sf, &
494 compute_virial=compute_virial, virial_xc=virial_xc)
495
496 ELSE IF (do_analytic) THEN
497
498 CALL xc_calc_2nd_deriv_analytical(fxc_rho, fxc_tau, xc_deriv_set, rho0_set, &
499 rho1_set, auxbas_pw_pool, xc_section, &
500 gapw=.false., vxg=vxg, spinflip=do_sf, &
501 compute_virial=compute_virial, virial_xc=virial_xc)
502
503 ELSE
504
505 CALL xc_calc_2nd_deriv_numerical(fxc_rho, fxc_tau, rho0_set, rho1_r, rho1_g, tau1_r, &
506 auxbas_pw_pool, weights, xc_section, &
507 do_triplet, compute_virial, virial_xc, xc_deriv_set)
508
509 END IF
510
511 IF (mspins == 1 .AND. do_triplet) THEN
512 CALL qs_rho_release(rhot0)
513 DEALLOCATE (rhot0)
514 CALL qs_rho_release(rhot1)
515 DEALLOCATE (rhot1)
516 END IF
517
518 CALL xc_dset_release(xc_deriv_set)
519 CALL xc_rho_set_release(rho0_set)
520 CALL xc_rho_set_release(rho1_set)
521
522 CALL timestop(handle)
523
524 END SUBROUTINE qs_fxc_calculate
525
526! **************************************************************************************************
527!> \brief ...
528!> \param qs_env ...
529!> \param rho0_struct ...
530!> \param xc_rho_set ...
531!> \param xc_deriv_set ...
532!> \param xc_section ...
533!> \param pw_env_ext ...
534!> \param is_triplet ...
535! **************************************************************************************************
536 SUBROUTINE qs_fxc_prep(qs_env, rho0_struct, xc_rho_set, xc_deriv_set, &
537 xc_section, pw_env_ext, is_triplet)
538
539 TYPE(qs_environment_type), POINTER :: qs_env
540 TYPE(qs_rho_type), POINTER :: rho0_struct
541 TYPE(xc_rho_set_type) :: xc_rho_set
542 TYPE(xc_derivative_set_type) :: xc_deriv_set
543 TYPE(section_vals_type), POINTER :: xc_section
544 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env_ext
545 LOGICAL, INTENT(IN), OPTIONAL :: is_triplet
546
547 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_prep'
548
549 INTEGER :: handle, ispin, nspins
550 LOGICAL :: uf_grid
551 REAL(kind=dp) :: factor
552 TYPE(dft_control_type), POINTER :: dft_control
553 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
554 TYPE(pw_c1d_gs_type), POINTER :: rho_nlcc_g
555 TYPE(pw_env_type), POINTER :: pw_env
556 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool, xc_pw_pool
557 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
558 TYPE(pw_r3d_rs_type), POINTER :: rho_nlcc, weights, weights_uf
559 TYPE(qs_rho_type), POINTER :: rho0_uf
560
561 CALL timeset(routinen, handle)
562
563 CALL get_qs_env(qs_env, dft_control=dft_control)
564
565 IF (PRESENT(pw_env_ext)) THEN
566 pw_env => pw_env_ext
567 ELSE
568 CALL get_qs_env(qs_env, pw_env=pw_env)
569 END IF
570 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, xc_pw_pool=xc_pw_pool)
571 uf_grid = .NOT. pw_grid_compare(auxbas_pw_pool%pw_grid, xc_pw_pool%pw_grid)
572
573 nspins = dft_control%nspins
574
575 NULLIFY (rho_nlcc, rho_nlcc_g)
576 CALL get_qs_env(qs_env, rho_nlcc=rho_nlcc, rho_nlcc_g=rho_nlcc_g)
577 IF (ASSOCIATED(rho_nlcc)) THEN
578 NULLIFY (rho_r, rho_g)
579 CALL qs_rho_get(rho0_struct, rho_r=rho_r, rho_g=rho_g)
580 factor = 1.0_dp
581 DO ispin = 1, nspins
582 CALL pw_axpy(rho_nlcc, rho_r(ispin), factor)
583 CALL pw_axpy(rho_nlcc_g, rho_g(ispin), factor)
584 END DO
585 END IF
586
587 NULLIFY (weights)
588 CALL get_qs_env(qs_env, xcint_weights=weights)
589
590 IF (uf_grid) THEN
591 NULLIFY (weights_uf)
592 IF (ASSOCIATED(weights)) THEN
593 ALLOCATE (weights_uf)
594 CALL xc_pw_pool%create_pw(weights_uf)
595 block
596 TYPE(pw_c1d_gs_type) :: weights_g, weights_g_uf
597 CALL auxbas_pw_pool%create_pw(weights_g)
598 CALL xc_pw_pool%create_pw(weights_g_uf)
599 CALL pw_transfer(weights, weights_g)
600 CALL pw_transfer(weights_g, weights_g_uf)
601 CALL pw_transfer(weights_g_uf, weights_uf)
602 CALL xc_pw_pool%give_back_pw(weights_g_uf)
603 CALL auxbas_pw_pool%give_back_pw(weights_g)
604 END block
605 END IF
606 !
607 ALLOCATE (rho0_uf)
608 CALL qs_rho_create(rho0_uf)
609 CALL qs_rho_transfer(rho0_struct, rho0_uf, auxbas_pw_pool, xc_pw_pool)
610 !
611 CALL qs_fxc_deriv(rho0_uf, xc_rho_set, xc_deriv_set, &
612 xc_section, weights_uf, xc_pw_pool, is_triplet)
613 !
614 CALL qs_rho_release(rho0_uf)
615 DEALLOCATE (rho0_uf)
616 IF (ASSOCIATED(weights_uf)) THEN
617 CALL xc_pw_pool%give_back_pw(weights_uf)
618 DEALLOCATE (weights_uf)
619 END IF
620 ELSE
621 CALL qs_fxc_deriv(rho0_struct, xc_rho_set, xc_deriv_set, &
622 xc_section, weights, auxbas_pw_pool, is_triplet)
623 END IF
624
625 ! de-apply NLCC density
626 IF (ASSOCIATED(rho_nlcc)) THEN
627 factor = -1.0_dp
628 DO ispin = 1, nspins
629 CALL pw_axpy(rho_nlcc, rho_r(ispin), factor)
630 CALL pw_axpy(rho_nlcc_g, rho_g(ispin), factor)
631 END DO
632 END IF
633
634 CALL timestop(handle)
635
636 END SUBROUTINE qs_fxc_prep
637
638! **************************************************************************************************
639!> \brief ...
640!> \param rho0 ...
641!> \param xc_rho_set ...
642!> \param xc_deriv_set ...
643!> \param xc_section ...
644!> \param weights ...
645!> \param auxbas_pw_pool ...
646!> \param is_triplet ...
647! **************************************************************************************************
648 SUBROUTINE qs_fxc_deriv(rho0, xc_rho_set, xc_deriv_set, xc_section, weights, auxbas_pw_pool, &
649 is_triplet)
650
651 TYPE(qs_rho_type), POINTER :: rho0
652 TYPE(xc_rho_set_type) :: xc_rho_set
653 TYPE(xc_derivative_set_type) :: xc_deriv_set
654 TYPE(section_vals_type), POINTER :: xc_section
655 TYPE(pw_r3d_rs_type), POINTER :: weights
656 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
657 LOGICAL, INTENT(IN) :: is_triplet
658
659 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_deriv'
660
661 INTEGER :: handle
662 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho0_r, tau0_r
663 TYPE(qs_rho_type), POINTER :: rhot0
664
665 CALL timeset(routinen, handle)
666
667 NULLIFY (rho0_r, tau0_r)
668 IF (is_triplet) THEN
669 ! split the density and response density arrays for triplet calculation
670 ALLOCATE (rhot0)
671 CALL qs_rho_create(rhot0)
672 CALL qs_rho_copy(rho0, rhot0, auxbas_pw_pool, 2, factor=2.0_dp)
673 CALL qs_rho_get(rhot0, rho_r=rho0_r, tau_r=tau0_r)
674 CALL xc_prep_2nd_deriv(xc_deriv_set, xc_rho_set, rho0_r, auxbas_pw_pool, weights, &
675 xc_section=xc_section, tau_r=tau0_r)
676 CALL qs_rho_release(rhot0)
677 DEALLOCATE (rhot0)
678 ELSE
679 CALL qs_rho_get(rho0, rho_r=rho0_r, tau_r=tau0_r)
680 CALL xc_prep_2nd_deriv(xc_deriv_set, xc_rho_set, rho0_r, auxbas_pw_pool, weights, &
681 xc_section=xc_section, tau_r=tau0_r)
682 END IF
683
684 CALL timestop(handle)
685
686 END SUBROUTINE qs_fxc_deriv
687
688! **************************************************************************************************
689!> \brief ...
690!> \param qs_env ...
691!> \param xc_deriv_set ...
692!> \param xc_rho_set ...
693!> \param rho1_struct ...
694!> \param rho0_atom_set ...
695!> \param xc_section ...
696!> \param do_onecenter ...
697!> \param fxc_rho ...
698!> \param fxc_tau ...
699!> \param rho1_atom_set ...
700!> \param do_scale ...
701!> \param is_triplet ...
702!> \param spinflip ...
703!> \param pw_env_ext ...
704!> \param kind_set_external ...
705!> \param para_env_external ...
706!> \param compute_virial ...
707!> \param virial_xc ...
708! **************************************************************************************************
709 SUBROUTINE qs_fxc_apply(qs_env, xc_deriv_set, xc_rho_set, rho1_struct, rho0_atom_set, &
710 xc_section, do_onecenter, fxc_rho, fxc_tau, rho1_atom_set, &
711 do_scale, is_triplet, spinflip, pw_env_ext, &
712 kind_set_external, para_env_external, compute_virial, virial_xc)
713
714 TYPE(qs_environment_type), POINTER :: qs_env
715 TYPE(xc_derivative_set_type) :: xc_deriv_set
716 TYPE(xc_rho_set_type) :: xc_rho_set
717 TYPE(qs_rho_type), POINTER :: rho1_struct
718 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho0_atom_set
719 TYPE(section_vals_type), POINTER :: xc_section
720 LOGICAL, INTENT(IN) :: do_onecenter
721 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau
722 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho1_atom_set
723 LOGICAL, INTENT(IN), OPTIONAL :: do_scale, is_triplet, spinflip
724 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env_ext
725 TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
726 POINTER :: kind_set_external
727 TYPE(mp_para_env_type), INTENT(IN), OPTIONAL :: para_env_external
728 LOGICAL, INTENT(IN), OPTIONAL :: compute_virial
729 REAL(kind=dp), DIMENSION(3, 3), INTENT(INOUT), &
730 OPTIONAL :: virial_xc
731
732 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_apply'
733
734 INTEGER :: handle, ispin, nspins
735 LOGICAL :: do_virial, uf_grid
736 TYPE(dft_control_type), POINTER :: dft_control
737 TYPE(pw_env_type), POINTER :: pw_env
738 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool, xc_pw_pool
739 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho_lo, fxc_rho_uf, fxc_tau_lo, &
740 fxc_tau_uf
741 TYPE(pw_r3d_rs_type), POINTER :: weights, weights_uf
742 TYPE(qs_rho_type), POINTER :: rho1_uf
743
744 CALL timeset(routinen, handle)
745
746 do_virial = .false.
747 IF (PRESENT(compute_virial)) do_virial = compute_virial
748
749 CALL get_qs_env(qs_env, dft_control=dft_control)
750
751 IF (PRESENT(pw_env_ext)) THEN
752 pw_env => pw_env_ext
753 ELSE
754 CALL get_qs_env(qs_env, pw_env=pw_env)
755 END IF
756 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, xc_pw_pool=xc_pw_pool)
757 uf_grid = .NOT. pw_grid_compare(auxbas_pw_pool%pw_grid, xc_pw_pool%pw_grid)
758
759 nspins = dft_control%nspins
760 IF (ASSOCIATED(fxc_rho)) THEN
761 cpassert(nspins == SIZE(fxc_rho))
762 END IF
763 IF (ASSOCIATED(fxc_tau)) THEN
764 cpassert(nspins == SIZE(fxc_tau))
765 END IF
766
767 CALL get_qs_env(qs_env, xcint_weights=weights)
768
769 NULLIFY (fxc_rho_lo, fxc_tau_lo)
770 IF (uf_grid) THEN
771 NULLIFY (weights_uf)
772 IF (ASSOCIATED(weights)) THEN
773 ALLOCATE (weights_uf)
774 CALL xc_pw_pool%create_pw(weights_uf)
775 block
776 TYPE(pw_c1d_gs_type) :: weights_g, weights_g_uf
777 CALL auxbas_pw_pool%create_pw(weights_g)
778 CALL xc_pw_pool%create_pw(weights_g_uf)
779 CALL pw_transfer(weights, weights_g)
780 CALL pw_transfer(weights_g, weights_g_uf)
781 CALL pw_transfer(weights_g_uf, weights_uf)
782 CALL xc_pw_pool%give_back_pw(weights_g_uf)
783 CALL auxbas_pw_pool%give_back_pw(weights_g)
784 END block
785 END IF
786 !
787 ALLOCATE (rho1_uf)
788 CALL qs_rho_create(rho1_uf)
789 CALL qs_rho_transfer(rho1_struct, rho1_uf, auxbas_pw_pool, xc_pw_pool)
790 !
791 NULLIFY (fxc_rho_uf, fxc_tau_uf)
792 CALL qs_fxc_eval(xc_deriv_set, xc_rho_set, rho1_uf, xc_section, &
793 weights_uf, xc_pw_pool, fxc_rho_uf, fxc_tau_uf, &
794 is_triplet=is_triplet, spinflip=spinflip, &
795 compute_virial=do_virial, virial_xc=virial_xc)
796 !
797 CALL qs_rho_release(rho1_uf)
798 DEALLOCATE (rho1_uf)
799 IF (ASSOCIATED(weights_uf)) THEN
800 CALL xc_pw_pool%give_back_pw(weights_uf)
801 DEALLOCATE (weights_uf)
802 END IF
803 IF (ASSOCIATED(fxc_rho_uf)) THEN
804 ALLOCATE (fxc_rho_lo(nspins))
805 DO ispin = 1, nspins
806 CALL auxbas_pw_pool%create_pw(fxc_rho_lo(ispin))
807 block
808 TYPE(pw_c1d_gs_type) :: fxc_g, fxc_g_uf
809 CALL auxbas_pw_pool%create_pw(fxc_g)
810 CALL xc_pw_pool%create_pw(fxc_g_uf)
811 CALL pw_transfer(fxc_rho_uf(ispin), fxc_g_uf)
812 CALL pw_transfer(fxc_g_uf, fxc_g)
813 CALL pw_transfer(fxc_g, fxc_rho_lo(ispin))
814 CALL xc_pw_pool%give_back_pw(fxc_g_uf)
815 CALL auxbas_pw_pool%give_back_pw(fxc_g)
816 END block
817 CALL xc_pw_pool%give_back_pw(fxc_rho_uf(ispin))
818 END DO
819 DEALLOCATE (fxc_rho_uf)
820 END IF
821 IF (ASSOCIATED(fxc_tau_uf)) THEN
822 ALLOCATE (fxc_tau_lo(nspins))
823 DO ispin = 1, nspins
824 CALL auxbas_pw_pool%create_pw(fxc_tau_lo(ispin))
825 block
826 TYPE(pw_c1d_gs_type) :: fxc_g, fxc_g_uf
827 CALL auxbas_pw_pool%create_pw(fxc_g)
828 CALL xc_pw_pool%create_pw(fxc_g_uf)
829 CALL pw_transfer(fxc_tau_uf(ispin), fxc_g_uf)
830 CALL pw_transfer(fxc_g_uf, fxc_g)
831 CALL pw_transfer(fxc_g, fxc_tau_lo(ispin))
832 CALL xc_pw_pool%give_back_pw(fxc_g_uf)
833 CALL auxbas_pw_pool%give_back_pw(fxc_g)
834 END block
835 CALL xc_pw_pool%give_back_pw(fxc_tau_uf(ispin))
836 END DO
837 END IF
838
839 ELSE
840 CALL qs_fxc_eval(xc_deriv_set, xc_rho_set, rho1_struct, xc_section, &
841 weights, auxbas_pw_pool, fxc_rho_lo, fxc_tau_lo, &
842 is_triplet=is_triplet, spinflip=spinflip, &
843 compute_virial=do_virial, virial_xc=virial_xc)
844 END IF
845
846 ! return potentials
847 IF (ASSOCIATED(fxc_rho)) THEN
848 DO ispin = 1, min(SIZE(fxc_rho_lo), SIZE(fxc_rho))
849 CALL pw_transfer(fxc_rho_lo(ispin), fxc_rho(ispin))
850 END DO
851 DO ispin = 1, SIZE(fxc_rho_lo)
852 CALL auxbas_pw_pool%give_back_pw(fxc_rho_lo(ispin))
853 END DO
854 DEALLOCATE (fxc_rho_lo)
855 ELSE
856 fxc_rho => fxc_rho_lo
857 END IF
858 IF (ASSOCIATED(fxc_tau)) THEN
859 IF (ASSOCIATED(fxc_tau_lo)) THEN
860 DO ispin = 1, min(SIZE(fxc_tau_lo), SIZE(fxc_tau))
861 CALL pw_transfer(fxc_tau_lo(ispin), fxc_tau(ispin))
862 END DO
863 DO ispin = 1, SIZE(fxc_tau_lo)
864 CALL auxbas_pw_pool%give_back_pw(fxc_tau_lo(ispin))
865 END DO
866 DEALLOCATE (fxc_tau_lo)
867 ELSE
868 DO ispin = 1, nspins
869 CALL pw_zero(fxc_tau(ispin))
870 END DO
871 END IF
872 ELSE
873 fxc_tau => fxc_tau_lo
874 END IF
875
876 IF (do_onecenter) THEN
877 CALL fxc_atom_calc(qs_env, rho0_atom_set, rho1_atom_set, xc_section, &
878 do_scale=do_scale, do_triplet=is_triplet, do_sf=spinflip, &
879 para_env_ext=para_env_external, &
880 kind_set_external=kind_set_external)
881 END IF
882
883 CALL timestop(handle)
884
885 END SUBROUTINE qs_fxc_apply
886
887! **************************************************************************************************
888!> \brief ...
889!> \param xc_deriv_set ...
890!> \param xc_rho_set ...
891!> \param rho1 ...
892!> \param xc_section ...
893!> \param weights ...
894!> \param auxbas_pw_pool ...
895!> \param fxc_rho ...
896!> \param fxc_tau ...
897!> \param is_triplet ...
898!> \param spinflip ...
899!> \param compute_virial ...
900!> \param virial_xc ...
901! **************************************************************************************************
902 SUBROUTINE qs_fxc_eval(xc_deriv_set, xc_rho_set, rho1, xc_section, weights, auxbas_pw_pool, &
903 fxc_rho, fxc_tau, is_triplet, spinflip, &
904 compute_virial, virial_xc)
905
906 TYPE(xc_derivative_set_type) :: xc_deriv_set
907 TYPE(xc_rho_set_type) :: xc_rho_set
908 TYPE(qs_rho_type), POINTER :: rho1
909 TYPE(section_vals_type), POINTER :: xc_section
910 TYPE(pw_r3d_rs_type), POINTER :: weights
911 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
912 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau
913 LOGICAL, INTENT(IN), OPTIONAL :: is_triplet, spinflip, compute_virial
914 REAL(kind=dp), DIMENSION(3, 3), INTENT(INOUT), &
915 OPTIONAL :: virial_xc
916
917 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_eval'
918
919 INTEGER :: handle, ispin, mspins, nspins
920 INTEGER, DIMENSION(2, 3) :: bo
921 LOGICAL :: do_analytic, do_sf, do_triplet, &
922 do_virial, lsd
923 REAL(kind=dp), DIMENSION(:, :, :, :), POINTER :: vxg
924 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho1_g
925 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, tau1_r
926 TYPE(qs_rho_type), POINTER :: rhot1
927 TYPE(section_vals_type), POINTER :: xc_fun_section
928 TYPE(xc_rho_cflags_type) :: needs
929 TYPE(xc_rho_set_type) :: rho1_set
930
931 CALL timeset(routinen, handle)
932
933 do_triplet = .false.
934 IF (PRESENT(is_triplet)) do_triplet = is_triplet
935
936 do_sf = .false.
937 IF (PRESENT(spinflip)) do_sf = spinflip
938
939 do_virial = .false.
940 IF (PRESENT(compute_virial)) do_virial = compute_virial
941
942 do_analytic = section_get_lval(xc_section, "2ND_DERIV_ANALYTICAL")
943
944 CALL qs_rho_get(rho1, rho_r=rho1_r, tau_r=tau1_r)
945 NULLIFY (rho1_g)
946
947 mspins = SIZE(rho1_r)
948 nspins = SIZE(rho1_r)
949 lsd = (nspins == 2)
950 IF (nspins == 1 .AND. do_triplet) THEN
951 nspins = 2
952 lsd = .true.
953 ELSE IF (do_sf) THEN
954 nspins = 1
955 mspins = 1
956 lsd = .true.
957 END IF
958
959 cpassert(.NOT. ASSOCIATED(fxc_rho))
960 cpassert(.NOT. ASSOCIATED(fxc_tau))
961 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
962 needs = xc_functionals_get_needs(xc_fun_section, lsd, .true.)
963 ALLOCATE (fxc_rho(mspins))
964 DO ispin = 1, mspins
965 CALL auxbas_pw_pool%create_pw(fxc_rho(ispin))
966 CALL pw_zero(fxc_rho(ispin))
967 END DO
968 IF (needs%tau .OR. needs%tau_spin) THEN
969 IF (.NOT. ASSOCIATED(tau1_r)) THEN
970 cpabort("Tau-dependent functionals requires allocated kinetic energy density grid")
971 END IF
972 ALLOCATE (fxc_tau(mspins))
973 DO ispin = 1, mspins
974 CALL auxbas_pw_pool%create_pw(fxc_tau(ispin))
975 CALL pw_zero(fxc_tau(ispin))
976 END DO
977 END IF
978
979 IF (mspins == 1 .AND. do_triplet) THEN
980 ! split the density and response density arrays for triplet calculation
981 ALLOCATE (rhot1)
982 CALL qs_rho_create(rhot1)
983 CALL qs_rho_copy(rho1, rhot1, auxbas_pw_pool, 2, factor=2.0_dp)
984 !
985 CALL qs_rho_get(rhot1, rho_r=rho1_r, tau_r=tau1_r)
986 END IF
987
988 bo = rho1_r(1)%pw_grid%bounds_local
989 ! create the place where to store the argument for the functionals
990 CALL xc_rho_set_create(rho1_set, bo, &
991 rho_cutoff=section_get_rval(xc_section, "DENSITY_CUTOFF"), &
992 drho_cutoff=section_get_rval(xc_section, "GRADIENT_CUTOFF"), &
993 tau_cutoff=section_get_rval(xc_section, "TAU_CUTOFF"))
994
995 ! calculate the arguments needed by the functionals
996 CALL xc_rho_set_update(rho1_set, rho1_r, rho1_g, tau1_r, needs, &
997 section_get_ival(xc_section, "XC_GRID%XC_DERIV"), &
998 section_get_ival(xc_section, "XC_GRID%XC_SMOOTH_RHO"), &
999 auxbas_pw_pool, spinflip=do_sf)
1000
1001 IF (mspins == 1 .AND. do_triplet .AND. do_analytic) THEN
1002
1003 CALL xc_calc_2nd_deriv_analytical(fxc_rho, fxc_tau, xc_deriv_set, xc_rho_set, &
1004 rho1_set, auxbas_pw_pool, xc_section, &
1005 gapw=.false., vxg=vxg, tddfpt_fac=-1.0_dp, spinflip=do_sf, &
1006 compute_virial=compute_virial, virial_xc=virial_xc)
1007
1008 ELSE IF (do_analytic) THEN
1009
1010 CALL xc_calc_2nd_deriv_analytical(fxc_rho, fxc_tau, xc_deriv_set, xc_rho_set, &
1011 rho1_set, auxbas_pw_pool, xc_section, &
1012 gapw=.false., vxg=vxg, spinflip=do_sf, &
1013 compute_virial=compute_virial, virial_xc=virial_xc)
1014
1015 ELSE
1016
1017 CALL xc_calc_2nd_deriv_numerical(fxc_rho, fxc_tau, xc_rho_set, rho1_r, rho1_g, tau1_r, &
1018 auxbas_pw_pool, weights, xc_section, &
1019 do_triplet, compute_virial, virial_xc, xc_deriv_set)
1020
1021 END IF
1022
1023 IF (mspins == 1 .AND. do_triplet) THEN
1024 CALL qs_rho_release(rhot1)
1025 DEALLOCATE (rhot1)
1026 END IF
1027 CALL xc_rho_set_release(rho1_set)
1028
1029 CALL timestop(handle)
1030
1031 END SUBROUTINE qs_fxc_eval
1032
1033! **************************************************************************************************
1034!> \brief ...
1035!> \param qs_env ...
1036!> \param rho0_struct ...
1037!> \param rho1_struct ...
1038!> \param xc_section ...
1039!> \param accuracy ...
1040!> \param fxc_rho ...
1041!> \param fxc_tau ...
1042!> \param is_triplet ...
1043!> \param spinflip ...
1044!>
1045!>
1046!> https://en.wikipedia.org/wiki/Finite_difference_coefficient
1047!> ---------------------------------------------------------------------------------------------------
1048!> Derivative Accuracy 4 3 2 1 0 1 2 3 4
1049!> ---------------------------------------------------------------------------------------------------
1050!> 1 2 -1/2 0 1/2
1051!> 4 1/12 -2/3 0 2/3 -1/12
1052!> 6 -1/60 3/20 -3/4 0 3/4 -3/20 1/60
1053!> 8 1/280 -4/105 1/5 -4/5 0 4/5 -1/5 4/105 -1/280
1054!> ---------------------------------------------------------------------------------------------------
1055!> 2 2 1 -2 1
1056!> 4 -1/12 4/3 -5/2 4/3 -1/12
1057!> 6 1/90 -3/20 3/2 -49/18 3/2 -3/20 1/90
1058!> 8 -1/560 8/315 -1/5 8/5 -205/72 8/5 -1/5 8/315 -1/560
1059!> ---------------------------------------------------------------------------------------------------
1060! **************************************************************************************************
1061 SUBROUTINE qs_fxc_fdiff(qs_env, rho0_struct, rho1_struct, xc_section, accuracy, &
1062 fxc_rho, fxc_tau, is_triplet, spinflip)
1063
1064 TYPE(qs_environment_type), POINTER :: qs_env
1065 TYPE(qs_rho_type), POINTER :: rho0_struct, rho1_struct
1066 TYPE(section_vals_type), POINTER :: xc_section
1067 INTEGER, INTENT(IN) :: accuracy
1068 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau
1069 LOGICAL, INTENT(IN), OPTIONAL :: is_triplet, spinflip
1070
1071 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_fdiff'
1072 REAL(kind=dp), PARAMETER :: epsrho = 5.e-4_dp
1073
1074 INTEGER :: handle, ispin, istep, nspins, nstep
1075 LOGICAL :: do_sf, do_triplet
1076 REAL(kind=dp) :: alpha, beta, exc, oeps1
1077 REAL(kind=dp), DIMENSION(-4:4) :: ak
1078 TYPE(dft_control_type), POINTER :: dft_control
1079 TYPE(pw_env_type), POINTER :: pw_env
1080 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1081 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_tau_rspace, vxc00
1082 TYPE(qs_ks_env_type), POINTER :: ks_env
1083 TYPE(qs_rho_type), POINTER :: rhoin
1084
1085 CALL timeset(routinen, handle)
1086
1087 cpassert(.NOT. ASSOCIATED(fxc_rho))
1088 cpassert(.NOT. ASSOCIATED(fxc_tau))
1089 cpassert(ASSOCIATED(rho0_struct))
1090 cpassert(ASSOCIATED(rho1_struct))
1091
1092 do_triplet = .false.
1093 IF (PRESENT(is_triplet)) do_triplet = is_triplet
1094
1095 do_sf = .false.
1096 IF (PRESENT(spinflip)) do_sf = spinflip
1097 IF (do_sf) THEN
1098 cpabort("Spin Flip TDDFT only available with analytic 2nd xc derivatives")
1099 END IF
1100
1101 ak = 0.0_dp
1102 SELECT CASE (accuracy)
1103 CASE (:4)
1104 nstep = 2
1105 ak(-2:2) = [1.0_dp, -8.0_dp, 0.0_dp, 8.0_dp, -1.0_dp]/12.0_dp
1106 CASE (5:7)
1107 nstep = 3
1108 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
1109 CASE (8:)
1110 nstep = 4
1111 ak(-4:4) = [1.0_dp, -32.0_dp/3.0_dp, 56.0_dp, -224.0_dp, 0.0_dp, &
1112 224.0_dp, -56.0_dp, 32.0_dp/3.0_dp, -1.0_dp]/280.0_dp
1113 END SELECT
1114
1115 CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control, pw_env=pw_env)
1116 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1117
1118 nspins = dft_control%nspins
1119 exc = 0.0_dp
1120
1121 DO istep = -nstep, nstep
1122
1123 IF (ak(istep) /= 0.0_dp) THEN
1124 alpha = 1.0_dp
1125 beta = real(istep, kind=dp)*epsrho
1126 NULLIFY (rhoin)
1127 ALLOCATE (rhoin)
1128 CALL qs_rho_create(rhoin)
1129 NULLIFY (vxc00, v_tau_rspace)
1130 IF (do_triplet) THEN
1131 cpassert(nspins == 1)
1132 ! rhoin = (0.5 rho0, 0.5 rho0)
1133 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, 2)
1134 ! rhoin = (0.5 rho0 + 0.5 rho1, 0.5 rho0)
1135 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, 0.5_dp*beta)
1136 CALL qs_vxc_create(ks_env, rhoin, xc_section, vxc00, v_tau_rspace, exc)
1137 CALL pw_axpy(vxc00(2), vxc00(1), -1.0_dp)
1138 IF (ASSOCIATED(v_tau_rspace)) CALL pw_axpy(v_tau_rspace(2), v_tau_rspace(1), -1.0_dp)
1139 ELSE
1140 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, nspins)
1141 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, beta)
1142 CALL qs_vxc_create(ks_env, rhoin, xc_section, vxc00, v_tau_rspace, exc)
1143 END IF
1144 CALL qs_rho_release(rhoin)
1145 DEALLOCATE (rhoin)
1146 IF (.NOT. ASSOCIATED(fxc_rho)) THEN
1147 ALLOCATE (fxc_rho(nspins))
1148 DO ispin = 1, nspins
1149 CALL auxbas_pw_pool%create_pw(fxc_rho(ispin))
1150 CALL pw_zero(fxc_rho(ispin))
1151 END DO
1152 END IF
1153 DO ispin = 1, nspins
1154 CALL pw_axpy(vxc00(ispin), fxc_rho(ispin), ak(istep))
1155 END DO
1156 DO ispin = 1, SIZE(vxc00)
1157 CALL auxbas_pw_pool%give_back_pw(vxc00(ispin))
1158 END DO
1159 DEALLOCATE (vxc00)
1160 IF (ASSOCIATED(v_tau_rspace)) THEN
1161 IF (.NOT. ASSOCIATED(fxc_tau)) THEN
1162 ALLOCATE (fxc_tau(nspins))
1163 DO ispin = 1, nspins
1164 CALL auxbas_pw_pool%create_pw(fxc_tau(ispin))
1165 CALL pw_zero(fxc_tau(ispin))
1166 END DO
1167 END IF
1168 DO ispin = 1, nspins
1169 CALL pw_axpy(v_tau_rspace(ispin), fxc_tau(ispin), ak(istep))
1170 END DO
1171 DO ispin = 1, SIZE(v_tau_rspace)
1172 CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
1173 END DO
1174 DEALLOCATE (v_tau_rspace)
1175 END IF
1176 END IF
1177
1178 END DO
1179
1180 oeps1 = 1.0_dp/epsrho
1181 DO ispin = 1, nspins
1182 CALL pw_scale(fxc_rho(ispin), oeps1)
1183 END DO
1184 IF (ASSOCIATED(fxc_tau)) THEN
1185 DO ispin = 1, nspins
1186 CALL pw_scale(fxc_tau(ispin), oeps1)
1187 END DO
1188 END IF
1189
1190 CALL timestop(handle)
1191
1192 END SUBROUTINE qs_fxc_fdiff
1193
1194END 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:713
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:538
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:1063
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:787
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