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xc_atom.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! **************************************************************************************************
9MODULE xc_atom
10
11 USE cp_linked_list_xc_deriv, ONLY: cp_sll_xc_deriv_next,&
12 cp_sll_xc_deriv_type
13 USE input_section_types, ONLY: section_vals_get_subs_vals,&
14 section_vals_type
15 USE kinds, ONLY: dp
16 USE pw_pool_types, ONLY: pw_pool_type
17 USE pw_types, ONLY: pw_r3d_rs_type
18 USE xc, ONLY: divide_by_norm_drho,&
19 xc_calc_2nd_deriv_analytical
20 USE xc_derivative_desc, ONLY: &
21 deriv_norm_drho, deriv_norm_drhoa, deriv_norm_drhob, deriv_rho, deriv_rhoa, deriv_rhob, &
22 deriv_tau, deriv_tau_a, deriv_tau_b
23 USE xc_derivative_set_types, ONLY: xc_derivative_set_type,&
24 xc_dset_get_derivative
25 USE xc_derivative_types, ONLY: xc_derivative_get,&
26 xc_derivative_type
27 USE xc_derivatives, ONLY: xc_functionals_eval
28 USE xc_rho_cflags_types, ONLY: xc_rho_cflags_type
29 USE xc_rho_set_types, ONLY: xc_rho_set_get,&
30 xc_rho_set_type
31#include "../base/base_uses.f90"
32
33 IMPLICIT NONE
34
35 PRIVATE
36
37 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_atom'
38
39 PUBLIC :: vxc_of_r_new, vxc_of_r_epr, xc_rho_set_atom_update, xc_2nd_deriv_of_r, fill_rho_set
40
41CONTAINS
42
43! **************************************************************************************************
44!> \brief ...
45!> \param xc_fun_section ...
46!> \param rho_set ...
47!> \param deriv_set ...
48!> \param deriv_order ...
49!> \param needs ...
50!> \param w ...
51!> \param lsd ...
52!> \param na ...
53!> \param nr ...
54!> \param exc ...
55!> \param vxc ...
56!> \param vxg ...
57!> \param vtau ...
58!> \param energy_only ...
59!> \param adiabatic_rescale_factor ...
60! **************************************************************************************************
61 SUBROUTINE vxc_of_r_new(xc_fun_section, rho_set, deriv_set, deriv_order, needs, w, &
62 lsd, na, nr, exc, vxc, vxg, vtau, &
63 energy_only, adiabatic_rescale_factor)
64
65! This routine updates rho_set by giving to it the rho and drho that are needed.
66! Since for the local densities rho1_h and rho1_s local grids are used it is not possible
67! to call xc_rho_set_update.
68! As input of this routine one gets rho and drho on a one dimensional grid.
69! The grid is the angular grid corresponding to a given point ir_pnt on the radial grid.
70! The derivatives are calculated on this one dimensional grid, the results are stored in
71! exc, vxc(1:na,ir_pnt,ispin), vxg(1:na,ir_pnt,ispin), vxg_cross(1:na,ir_pnt,ispin)
72! Afterwords the arrays containing the derivatives are put to zero so that the routine
73! can safely be called for the next radial point ir_pnt
74
75 TYPE(section_vals_type), POINTER :: xc_fun_section
76 TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
77 TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
78 INTEGER, INTENT(in) :: deriv_order
79 TYPE(xc_rho_cflags_type), INTENT(IN) :: needs
80 REAL(dp), DIMENSION(:, :), INTENT(IN) :: w
81 LOGICAL, INTENT(IN) :: lsd
82 INTEGER, INTENT(in) :: na, nr
83 REAL(dp) :: exc
84 REAL(dp), DIMENSION(:, :, :), POINTER :: vxc
85 REAL(dp), DIMENSION(:, :, :, :), POINTER :: vxg
86 REAL(dp), DIMENSION(:, :, :), POINTER :: vtau
87 LOGICAL, INTENT(IN), OPTIONAL :: energy_only
88 REAL(dp), INTENT(IN), OPTIONAL :: adiabatic_rescale_factor
89
90 CHARACTER(LEN=*), PARAMETER :: routinen = 'vxc_of_r_new'
91
92 INTEGER :: handle, ia, idir, ir
93 LOGICAL :: gradient_f, my_only_energy
94 REAL(dp) :: my_adiabatic_rescale_factor
95 REAL(dp), DIMENSION(:, :, :), POINTER :: deriv_data
96 REAL(kind=dp) :: drho_cutoff
97 TYPE(xc_derivative_type), POINTER :: deriv_att
98
99 CALL timeset(routinen, handle)
100 my_only_energy = .false.
101 IF (PRESENT(energy_only)) my_only_energy = energy_only
102
103 IF (PRESENT(adiabatic_rescale_factor)) THEN
104 my_adiabatic_rescale_factor = adiabatic_rescale_factor
105 ELSE
106 my_adiabatic_rescale_factor = 1.0_dp
107 END IF
108
109 gradient_f = (needs%drho_spin .OR. needs%norm_drho_spin .OR. &
110 needs%drho .OR. needs%norm_drho)
111
112 ! Calculate the derivatives
113 CALL xc_functionals_eval(xc_fun_section, &
114 lsd=lsd, &
115 rho_set=rho_set, &
116 deriv_set=deriv_set, &
117 deriv_order=deriv_order)
118
119 CALL xc_rho_set_get(rho_set, drho_cutoff=drho_cutoff)
120
121 NULLIFY (deriv_data)
122
123 ! EXC energy
124 deriv_att => xc_dset_get_derivative(deriv_set, [INTEGER::])
125 exc = 0.0_dp
126 IF (ASSOCIATED(deriv_att)) THEN
127 CALL xc_derivative_get(deriv_att, deriv_data=deriv_data)
128 DO ir = 1, nr
129 DO ia = 1, na
130 exc = exc + deriv_data(ia, ir, 1)*w(ia, ir)
131 END DO
132 END DO
133 NULLIFY (deriv_data)
134 END IF
135 ! Calculate the potential only if needed
136 IF (.NOT. my_only_energy) THEN
137 ! Derivative with respect to the density
138 IF (lsd) THEN
139 deriv_att => xc_dset_get_derivative(deriv_set, [deriv_rhoa])
140 IF (ASSOCIATED(deriv_att)) THEN
141 CALL xc_derivative_get(deriv_att, deriv_data=deriv_data)
142 vxc(:, :, 1) = deriv_data(:, :, 1)*w(:, :)*my_adiabatic_rescale_factor
143 NULLIFY (deriv_data)
144 END IF
145 deriv_att => xc_dset_get_derivative(deriv_set, [deriv_rhob])
146 IF (ASSOCIATED(deriv_att)) THEN
147 CALL xc_derivative_get(deriv_att, deriv_data=deriv_data)
148 vxc(:, :, 2) = deriv_data(:, :, 1)*w(:, :)*my_adiabatic_rescale_factor
149 NULLIFY (deriv_data)
150 END IF
151 deriv_att => xc_dset_get_derivative(deriv_set, [deriv_rho])
152 IF (ASSOCIATED(deriv_att)) THEN
153 CALL xc_derivative_get(deriv_att, deriv_data=deriv_data)
154 vxc(:, :, 1) = vxc(:, :, 1) + deriv_data(:, :, 1)*w(:, :)*my_adiabatic_rescale_factor
155 vxc(:, :, 2) = vxc(:, :, 2) + deriv_data(:, :, 1)*w(:, :)*my_adiabatic_rescale_factor
156 NULLIFY (deriv_data)
157 END IF
158 ELSE
159 deriv_att => xc_dset_get_derivative(deriv_set, [deriv_rho])
160 IF (ASSOCIATED(deriv_att)) THEN
161 CALL xc_derivative_get(deriv_att, deriv_data=deriv_data)
162 vxc(:, :, 1) = deriv_data(:, :, 1)*w(:, :)*my_adiabatic_rescale_factor
163 NULLIFY (deriv_data)
164 END IF
165 END IF ! lsd
166
167 ! Derivatives with respect to the gradient
168 IF (lsd) THEN
169 deriv_att => xc_dset_get_derivative(deriv_set, [deriv_norm_drhoa])
170 IF (ASSOCIATED(deriv_att)) THEN
171 CALL xc_derivative_get(deriv_att, deriv_data=deriv_data)
172 DO ir = 1, nr
173 DO ia = 1, na
174 DO idir = 1, 3
175 IF (rho_set%norm_drhoa(ia, ir, 1) > drho_cutoff) THEN
176 vxg(idir, ia, ir, 1) = rho_set%drhoa(idir)%array(ia, ir, 1)* &
177 deriv_data(ia, ir, 1)*w(ia, ir)/ &
178 rho_set%norm_drhoa(ia, ir, 1)*my_adiabatic_rescale_factor
179 ELSE
180 vxg(idir, ia, ir, 1) = 0.0_dp
181 END IF
182 END DO
183 END DO
184 END DO
185 NULLIFY (deriv_data)
186 END IF
187 deriv_att => xc_dset_get_derivative(deriv_set, [deriv_norm_drhob])
188 IF (ASSOCIATED(deriv_att)) THEN
189 CALL xc_derivative_get(deriv_att, deriv_data=deriv_data)
190 DO ir = 1, nr
191 DO ia = 1, na
192 DO idir = 1, 3
193 IF (rho_set%norm_drhob(ia, ir, 1) > drho_cutoff) THEN
194 vxg(idir, ia, ir, 2) = rho_set%drhob(idir)%array(ia, ir, 1)* &
195 deriv_data(ia, ir, 1)*w(ia, ir)/ &
196 rho_set%norm_drhob(ia, ir, 1)*my_adiabatic_rescale_factor
197 ELSE
198 vxg(idir, ia, ir, 2) = 0.0_dp
199 END IF
200 END DO
201 END DO
202 END DO
203 NULLIFY (deriv_data)
204 END IF
205 ! Cross Terms
206 deriv_att => xc_dset_get_derivative(deriv_set, [deriv_norm_drho])
207 IF (ASSOCIATED(deriv_att)) THEN
208 CALL xc_derivative_get(deriv_att, deriv_data=deriv_data)
209 DO ir = 1, nr
210 DO ia = 1, na
211 DO idir = 1, 3
212 IF (rho_set%norm_drho(ia, ir, 1) > drho_cutoff) THEN
213 vxg(idir, ia, ir, 1:2) = &
214 vxg(idir, ia, ir, 1:2) + ( &
215 rho_set%drhoa(idir)%array(ia, ir, 1) + &
216 rho_set%drhob(idir)%array(ia, ir, 1))* &
217 deriv_data(ia, ir, 1)*w(ia, ir)/rho_set%norm_drho(ia, ir, 1)* &
218 my_adiabatic_rescale_factor
219 END IF
220 END DO
221 END DO
222 END DO
223 NULLIFY (deriv_data)
224 END IF
225 ELSE
226 deriv_att => xc_dset_get_derivative(deriv_set, [deriv_norm_drho])
227 IF (ASSOCIATED(deriv_att)) THEN
228 CALL xc_derivative_get(deriv_att, deriv_data=deriv_data)
229 DO ir = 1, nr
230 DO ia = 1, na
231 IF (rho_set%norm_drho(ia, ir, 1) > drho_cutoff) THEN
232 DO idir = 1, 3
233 vxg(idir, ia, ir, 1) = rho_set%drho(idir)%array(ia, ir, 1)* &
234 deriv_data(ia, ir, 1)*w(ia, ir)/ &
235 rho_set%norm_drho(ia, ir, 1)*my_adiabatic_rescale_factor
236 END DO
237 ELSE
238 vxg(1:3, ia, ir, 1) = 0.0_dp
239 END IF
240 END DO
241 END DO
242 NULLIFY (deriv_data)
243 END IF
244 END IF ! lsd
245 ! Derivative with respect to tau
246 IF (lsd) THEN
247 deriv_att => xc_dset_get_derivative(deriv_set, [deriv_tau_a])
248 IF (ASSOCIATED(deriv_att)) THEN
249 CALL xc_derivative_get(deriv_att, deriv_data=deriv_data)
250 vtau(:, :, 1) = deriv_data(:, :, 1)*w(:, :)*my_adiabatic_rescale_factor
251 NULLIFY (deriv_data)
252 END IF
253 deriv_att => xc_dset_get_derivative(deriv_set, [deriv_tau_b])
254 IF (ASSOCIATED(deriv_att)) THEN
255 CALL xc_derivative_get(deriv_att, deriv_data=deriv_data)
256 vtau(:, :, 2) = deriv_data(:, :, 1)*w(:, :)*my_adiabatic_rescale_factor
257 NULLIFY (deriv_data)
258 END IF
259 deriv_att => xc_dset_get_derivative(deriv_set, [deriv_tau])
260 IF (ASSOCIATED(deriv_att)) THEN
261 CALL xc_derivative_get(deriv_att, deriv_data=deriv_data)
262 vtau(:, :, 1) = vtau(:, :, 1) + deriv_data(:, :, 1)*w(:, :)*my_adiabatic_rescale_factor
263 vtau(:, :, 2) = vtau(:, :, 2) + deriv_data(:, :, 1)*w(:, :)*my_adiabatic_rescale_factor
264 NULLIFY (deriv_data)
265 END IF
266 ELSE
267 deriv_att => xc_dset_get_derivative(deriv_set, [deriv_tau])
268 IF (ASSOCIATED(deriv_att)) THEN
269 CALL xc_derivative_get(deriv_att, deriv_data=deriv_data)
270 vtau(:, :, 1) = deriv_data(:, :, 1)*w(:, :)*my_adiabatic_rescale_factor
271 NULLIFY (deriv_data)
272 END IF
273 END IF ! lsd
274 END IF ! only_energy
275
276 CALL timestop(handle)
277
278 END SUBROUTINE vxc_of_r_new
279
280! **************************************************************************************************
281!> \brief Specific EPR version of vxc_of_r_new
282!> \param xc_fun_section ...
283!> \param rho_set ...
284!> \param deriv_set ...
285!> \param needs ...
286!> \param w ...
287!> \param lsd ...
288!> \param na ...
289!> \param nr ...
290!> \param exc ...
291!> \param vxc ...
292!> \param vxg ...
293!> \param vtau ...
294! **************************************************************************************************
295 SUBROUTINE vxc_of_r_epr(xc_fun_section, rho_set, deriv_set, needs, w, &
296 lsd, na, nr, exc, vxc, vxg, vtau)
297
298 TYPE(section_vals_type), POINTER :: xc_fun_section
299 TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
300 TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
301 TYPE(xc_rho_cflags_type), INTENT(IN) :: needs
302 REAL(dp), DIMENSION(:, :), INTENT(IN) :: w
303 LOGICAL, INTENT(IN) :: lsd
304 INTEGER, INTENT(in) :: na, nr
305 REAL(dp) :: exc
306 REAL(dp), DIMENSION(:, :, :), POINTER :: vxc
307 REAL(dp), DIMENSION(:, :, :, :), POINTER :: vxg
308 REAL(dp), DIMENSION(:, :, :), POINTER :: vtau
309
310 CHARACTER(LEN=*), PARAMETER :: routinen = 'vxc_of_r_epr'
311
312 INTEGER :: handle, ia, idir, ir, my_deriv_order
313 LOGICAL :: gradient_f
314 REAL(dp) :: my_adiabatic_rescale_factor
315 REAL(dp), DIMENSION(:, :, :), POINTER :: deriv_data
316 REAL(kind=dp) :: drho_cutoff
317 TYPE(xc_derivative_type), POINTER :: deriv_att
318
319 CALL timeset(routinen, handle)
320
321 mark_used(vxc)
322 mark_used(vtau)
323
324 my_adiabatic_rescale_factor = 1.0_dp
325 my_deriv_order = 2
326
327 gradient_f = (needs%drho_spin .OR. needs%norm_drho_spin .OR. &
328 needs%drho .OR. needs%norm_drho)
329
330 ! Calculate the derivatives
331 CALL xc_functionals_eval(xc_fun_section, &
332 lsd=lsd, &
333 rho_set=rho_set, &
334 deriv_set=deriv_set, &
335 deriv_order=my_deriv_order)
336
337 CALL xc_rho_set_get(rho_set, drho_cutoff=drho_cutoff)
338
339 NULLIFY (deriv_data)
340
341 ! nabla v_xc (using the vxg arrays)
342 ! there's no point doing this when lsd = false
343 IF (lsd) THEN
344 deriv_att => xc_dset_get_derivative(deriv_set, [deriv_rhoa, deriv_rhoa])
345 IF (ASSOCIATED(deriv_att)) THEN
346 CALL xc_derivative_get(deriv_att, deriv_data=deriv_data)
347 DO ir = 1, nr
348 DO ia = 1, na
349 DO idir = 1, 3
350 vxg(idir, ia, ir, 1) = rho_set%drhoa(idir)%array(ia, ir, 1)* &
351 deriv_data(ia, ir, 1)
352 END DO !idir
353 END DO !ia
354 END DO !ir
355 NULLIFY (deriv_data)
356 END IF
357 deriv_att => xc_dset_get_derivative(deriv_set, [deriv_rhob, deriv_rhob])
358 IF (ASSOCIATED(deriv_att)) THEN
359 CALL xc_derivative_get(deriv_att, deriv_data=deriv_data)
360 DO ir = 1, nr
361 DO ia = 1, na
362 DO idir = 1, 3
363 vxg(idir, ia, ir, 2) = rho_set%drhob(idir)%array(ia, ir, 1)* &
364 deriv_data(ia, ir, 1)
365 END DO !idir
366 END DO !ia
367 END DO !ir
368 NULLIFY (deriv_data)
369 END IF
370 END IF
371 ! EXC energy ! is that needed for epr?
372 deriv_att => xc_dset_get_derivative(deriv_set, [INTEGER::])
373 exc = 0.0_dp
374 IF (ASSOCIATED(deriv_att)) THEN
375 CALL xc_derivative_get(deriv_att, deriv_data=deriv_data)
376 DO ir = 1, nr
377 DO ia = 1, na
378 exc = exc + deriv_data(ia, ir, 1)*w(ia, ir)
379 END DO
380 END DO
381 NULLIFY (deriv_data)
382 END IF
383
384 CALL timestop(handle)
385
386 END SUBROUTINE vxc_of_r_epr
387
388! **************************************************************************************************
389!> \brief ...
390!> \param rho_set ...
391!> \param rho1_set ...
392!> \param xc_section ...
393!> \param deriv_set ...
394!> \param w ...
395!> \param vxc ...
396!> \param vxg ...
397!> \param vtau ...
398!> \param do_triplet ...
399!> \param do_sf ...
400! **************************************************************************************************
401 SUBROUTINE xc_2nd_deriv_of_r(rho_set, rho1_set, xc_section, &
402 deriv_set, w, vxc, vxg, vtau, do_triplet, do_sf)
403
404! As input of this routine one gets rho and drho on a one dimensional grid.
405! The grid is the angular grid corresponding to a given point ir on the radial grid.
406! The derivatives are calculated on this one dimensional grid, the results are stored in
407! vxc(1:na,ir,ispin), vxg(1:na,ir,ispin), vxg_cross(1:na,ir,ispin)
408! Afterwords the arrays containing the derivatives are put to zero so that the routine
409! can safely be called for the next radial point ir
410
411 TYPE(xc_rho_set_type), INTENT(IN) :: rho_set, rho1_set
412 TYPE(section_vals_type), POINTER :: xc_section
413 TYPE(xc_derivative_set_type), INTENT(INOUT) :: deriv_set
414 REAL(dp), DIMENSION(:, :), INTENT(IN) :: w
415 REAL(dp), CONTIGUOUS, DIMENSION(:, :, :), POINTER :: vxc
416 REAL(dp), DIMENSION(:, :, :, :), POINTER :: vxg
417 REAL(dp), CONTIGUOUS, DIMENSION(:, :, :), &
418 OPTIONAL, POINTER :: vtau
419 LOGICAL, INTENT(IN), OPTIONAL :: do_triplet, do_sf
420
421 CHARACTER(LEN=*), PARAMETER :: routinen = 'xc_2nd_deriv_of_r'
422
423 INTEGER :: handle, ispin, nspins
424 LOGICAL :: lsd, my_do_sf
425 REAL(dp) :: drho_cutoff, my_fac_triplet
426 TYPE(cp_sll_xc_deriv_type), POINTER :: pos
427 TYPE(pw_pool_type), POINTER :: pw_pool
428 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: vxc_pw, vxc_tau_pw
429 TYPE(section_vals_type), POINTER :: xc_fun_section
430 TYPE(xc_derivative_type), POINTER :: deriv_att
431
432 CALL timeset(routinen, handle)
433
434 nspins = SIZE(vxc, 3)
435 lsd = (nspins == 2)
436 IF (ASSOCIATED(rho_set%rhoa)) THEN
437 lsd = .true.
438 END IF
439 my_fac_triplet = 1.0_dp
440 IF (PRESENT(do_triplet)) THEN
441 IF (do_triplet) my_fac_triplet = -1.0_dp
442 END IF
443
444 my_do_sf = .false.
445 IF (PRESENT(do_sf)) my_do_sf = do_sf
446
447 CALL xc_rho_set_get(rho_set, drho_cutoff=drho_cutoff)
448 xc_fun_section => section_vals_get_subs_vals(xc_section, &
449 "XC_FUNCTIONAL")
450
451 ! Calculate the derivatives
452 CALL xc_functionals_eval(xc_fun_section, &
453 lsd=lsd, &
454 rho_set=rho_set, &
455 deriv_set=deriv_set, &
456 deriv_order=2)
457
458 CALL divide_by_norm_drho(deriv_set, rho_set, lsd)
459
460 ! multiply by w
461 pos => deriv_set%derivs
462 DO WHILE (cp_sll_xc_deriv_next(pos, el_att=deriv_att))
463 deriv_att%deriv_data(:, :, 1) = w(:, :)*deriv_att%deriv_data(:, :, 1)
464 END DO
465
466 NULLIFY (pw_pool)
467 ALLOCATE (vxc_pw(nspins))
468 DO ispin = 1, nspins
469 vxc_pw(ispin)%array => vxc(:, :, ispin:ispin)
470 END DO
471
472 NULLIFY (vxc_tau_pw)
473 IF (PRESENT(vtau)) THEN
474 IF (ASSOCIATED(vtau)) THEN
475 ALLOCATE (vxc_tau_pw(nspins))
476 DO ispin = 1, nspins
477 vxc_tau_pw(ispin)%array => vtau(:, :, ispin:ispin)
478 END DO
479 END IF
480 END IF
481
482 CALL xc_calc_2nd_deriv_analytical(vxc_pw, vxc_tau_pw, deriv_set, rho_set, rho1_set, pw_pool, &
483 xc_section, gapw=.true., vxg=vxg, &
484 tddfpt_fac=my_fac_triplet, spinflip=do_sf)
485
486 DEALLOCATE (vxc_pw)
487 IF (ASSOCIATED(vxc_tau_pw)) DEALLOCATE (vxc_tau_pw)
488
489 ! zero the derivative data for the next call
490 pos => deriv_set%derivs
491 DO WHILE (cp_sll_xc_deriv_next(pos, el_att=deriv_att))
492 deriv_att%deriv_data = 0.0_dp
493 END DO
494
495 CALL timestop(handle)
496
497 END SUBROUTINE xc_2nd_deriv_of_r
498
499! **************************************************************************************************
500!> \brief ...
501!> \param rho_set ...
502!> \param needs ...
503!> \param nspins ...
504!> \param bo ...
505! **************************************************************************************************
506 SUBROUTINE xc_rho_set_atom_update(rho_set, needs, nspins, bo)
507
508! This routine allocates the storage arrays for rho and drho
509! In calculate_vxc_atom this is called once for each atomic_kind,
510! After the loop over all the atoms of the kind and over all the points
511! of the radial grid for each atom, rho_set is deallocated.
512! Within the same kind, at each new point on the radial grid, the rho_set
513! arrays rho and drho are overwritten.
514
515 TYPE(xc_rho_set_type), INTENT(INOUT) :: rho_set
516 TYPE(xc_rho_cflags_type), INTENT(IN) :: needs
517 INTEGER, INTENT(IN) :: nspins
518 INTEGER, DIMENSION(2, 3), INTENT(IN) :: bo
519
520 INTEGER :: idir
521
522 SELECT CASE (nspins)
523 CASE (1)
524! What is this for?
525 IF (needs%rho_1_3) THEN
526 NULLIFY (rho_set%rho_1_3)
527 ALLOCATE (rho_set%rho_1_3(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
528 rho_set%owns%rho_1_3 = .true.
529 rho_set%has%rho_1_3 = .false.
530 END IF
531! Allocate the storage space for the density
532 IF (needs%rho) THEN
533 NULLIFY (rho_set%rho)
534 ALLOCATE (rho_set%rho(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
535 rho_set%owns%rho = .true.
536 rho_set%has%rho = .false.
537 END IF
538! Allocate the storage space for the norm of the gradient of the density
539 IF (needs%norm_drho) THEN
540 NULLIFY (rho_set%norm_drho)
541 ALLOCATE (rho_set%norm_drho(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
542 rho_set%owns%norm_drho = .true.
543 rho_set%has%norm_drho = .false.
544 END IF
545! Allocate the storage space for the three components of the gradient of the density
546 IF (needs%drho) THEN
547 DO idir = 1, 3
548 NULLIFY (rho_set%drho(idir)%array)
549 ALLOCATE (rho_set%drho(idir)%array(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
550 END DO
551 rho_set%owns%drho = .true.
552 rho_set%has%drho = .false.
553 END IF
554 CASE (2)
555! Allocate the storage space for the total density
556 IF (needs%rho) THEN
557 ! this should never be the case unless you use LDA functionals with LSD
558 NULLIFY (rho_set%rho)
559 ALLOCATE (rho_set%rho(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
560 rho_set%owns%rho = .true.
561 rho_set%has%rho = .false.
562 END IF
563! What is this for?
564 IF (needs%rho_1_3) THEN
565 NULLIFY (rho_set%rho_1_3)
566 ALLOCATE (rho_set%rho_1_3(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
567 rho_set%owns%rho_1_3 = .true.
568 rho_set%has%rho_1_3 = .false.
569 END IF
570! What is this for?
571 IF (needs%rho_spin_1_3) THEN
572 NULLIFY (rho_set%rhoa_1_3, rho_set%rhob_1_3)
573 ALLOCATE (rho_set%rhoa_1_3(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
574 ALLOCATE (rho_set%rhob_1_3(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
575 rho_set%owns%rho_spin_1_3 = .true.
576 rho_set%has%rho_spin_1_3 = .false.
577 END IF
578! Allocate the storage space for the spin densities rhoa and rhob
579 IF (needs%rho_spin) THEN
580 NULLIFY (rho_set%rhoa, rho_set%rhob)
581 ALLOCATE (rho_set%rhoa(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
582 ALLOCATE (rho_set%rhob(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
583 rho_set%owns%rho_spin = .true.
584 rho_set%has%rho_spin = .false.
585 END IF
586! Allocate the storage space for the norm of the gradient of the total density
587 IF (needs%norm_drho) THEN
588 NULLIFY (rho_set%norm_drho)
589 ALLOCATE (rho_set%norm_drho(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
590 rho_set%owns%norm_drho = .true.
591 rho_set%has%norm_drho = .false.
592 END IF
593! Allocate the storage space for the norm of the gradient of rhoa and of rhob separatedly
594 IF (needs%norm_drho_spin) THEN
595 NULLIFY (rho_set%norm_drhoa, rho_set%norm_drhob)
596 ALLOCATE (rho_set%norm_drhoa(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
597 ALLOCATE (rho_set%norm_drhob(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
598 rho_set%owns%norm_drho_spin = .true.
599 rho_set%has%norm_drho_spin = .false.
600 END IF
601! Allocate the storage space for the components of the gradient for the total rho
602 IF (needs%drho) THEN
603 DO idir = 1, 3
604 NULLIFY (rho_set%drho(idir)%array)
605 ALLOCATE (rho_set%drho(idir)%array(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
606 END DO
607 rho_set%owns%drho = .true.
608 rho_set%has%drho = .false.
609 END IF
610! Allocate the storage space for the components of the gradient for rhoa and rhob
611 IF (needs%drho_spin) THEN
612 DO idir = 1, 3
613 NULLIFY (rho_set%drhoa(idir)%array, rho_set%drhob(idir)%array)
614 ALLOCATE (rho_set%drhoa(idir)%array(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
615 ALLOCATE (rho_set%drhob(idir)%array(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
616 END DO
617 rho_set%owns%drho_spin = .true.
618 rho_set%has%drho_spin = .false.
619 END IF
620!
621 END SELECT
622
623 ! tau part
624 IF (needs%tau) THEN
625 NULLIFY (rho_set%tau)
626 ALLOCATE (rho_set%tau(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
627 rho_set%owns%tau = .true.
628 END IF
629 IF (needs%tau_spin) THEN
630 NULLIFY (rho_set%tau_a, rho_set%tau_b)
631 ALLOCATE (rho_set%tau_a(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
632 ALLOCATE (rho_set%tau_b(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
633 rho_set%owns%tau_spin = .true.
634 rho_set%has%tau_spin = .false.
635 END IF
636
637 ! Laplace part
638 IF (needs%laplace_rho) THEN
639 NULLIFY (rho_set%laplace_rho)
640 ALLOCATE (rho_set%laplace_rho(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
641 rho_set%owns%laplace_rho = .true.
642 END IF
643 IF (needs%laplace_rho_spin) THEN
644 NULLIFY (rho_set%laplace_rhoa)
645 NULLIFY (rho_set%laplace_rhob)
646 ALLOCATE (rho_set%laplace_rhoa(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
647 ALLOCATE (rho_set%laplace_rhob(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)))
648 rho_set%owns%laplace_rho_spin = .true.
649 rho_set%has%laplace_rho_spin = .true.
650 END IF
651
652 END SUBROUTINE xc_rho_set_atom_update
653
654! **************************************************************************************************
655!> \brief ...
656!> \param rho_set ...
657!> \param lsd ...
658!> \param nspins ...
659!> \param needs ...
660!> \param rho ...
661!> \param drho ...
662!> \param tau ...
663!> \param na ...
664!> \param ir ...
665! **************************************************************************************************
666 SUBROUTINE fill_rho_set(rho_set, lsd, nspins, needs, rho, drho, tau, na, ir)
667
668 TYPE(xc_rho_set_type), INTENT(INOUT) :: rho_set
669 LOGICAL, INTENT(IN) :: lsd
670 INTEGER, INTENT(IN) :: nspins
671 TYPE(xc_rho_cflags_type), INTENT(IN) :: needs
672 REAL(dp), DIMENSION(:, :, :), INTENT(IN) :: rho
673 REAL(dp), DIMENSION(:, :, :, :), INTENT(IN) :: drho
674 REAL(dp), DIMENSION(:, :, :), INTENT(IN) :: tau
675 INTEGER, INTENT(IN) :: na, ir
676
677 REAL(kind=dp), PARAMETER :: f13 = (1.0_dp/3.0_dp)
678
679 INTEGER :: ia, idir, my_nspins
680 LOGICAL :: gradient_f, tddft_split
681
682 my_nspins = nspins
683 tddft_split = .false.
684 IF (lsd .AND. nspins == 1) THEN
685 my_nspins = 2
686 tddft_split = .true.
687 END IF
688
689 ! some checks
690 IF (lsd) THEN
691 ELSE
692 cpassert(SIZE(rho, 3) == 1)
693 END IF
694 SELECT CASE (my_nspins)
695 CASE (1)
696 cpassert(.NOT. needs%rho_spin)
697 cpassert(.NOT. needs%drho_spin)
698 cpassert(.NOT. needs%norm_drho_spin)
699 cpassert(.NOT. needs%rho_spin_1_3)
700 CASE (2)
701 CASE default
702 cpabort("Unsupported number of spins")
703 END SELECT
704
705 gradient_f = (needs%drho_spin .OR. needs%norm_drho_spin .OR. &
706 needs%drho .OR. needs%norm_drho)
707
708 SELECT CASE (my_nspins)
709 CASE (1)
710 ! Give rho to 1/3
711 IF (needs%rho_1_3) THEN
712 DO ia = 1, na
713 rho_set%rho_1_3(ia, ir, 1) = max(rho(ia, ir, 1), 0.0_dp)**f13
714 END DO
715 rho_set%owns%rho_1_3 = .true.
716 rho_set%has%rho_1_3 = .true.
717 END IF
718 ! Give the density
719 IF (needs%rho) THEN
720 DO ia = 1, na
721 rho_set%rho(ia, ir, 1) = rho(ia, ir, 1)
722 END DO
723 rho_set%owns%rho = .true.
724 rho_set%has%rho = .true.
725 END IF
726 ! Give the norm of the gradient of the density
727 IF (needs%norm_drho) THEN
728 DO ia = 1, na
729 rho_set%norm_drho(ia, ir, 1) = drho(4, ia, ir, 1)
730 END DO
731 rho_set%owns%norm_drho = .true.
732 rho_set%has%norm_drho = .true.
733 END IF
734 ! Give the three components of the gradient of the density
735 IF (needs%drho) THEN
736 DO idir = 1, 3
737 DO ia = 1, na
738 rho_set%drho(idir)%array(ia, ir, 1) = drho(idir, ia, ir, 1)
739 END DO
740 END DO
741 rho_set%owns%drho = .true.
742 rho_set%has%drho = .true.
743 END IF
744 CASE (2)
745 ! Give the total density
746 IF (needs%rho) THEN
747 ! this should never be the case unless you use LDA functionals with LSD
748 IF (.NOT. tddft_split) THEN
749 DO ia = 1, na
750 rho_set%rho(ia, ir, 1) = rho(ia, ir, 1) + rho(ia, ir, 2)
751 END DO
752 ELSE
753 DO ia = 1, na
754 rho_set%rho(ia, ir, 1) = rho(ia, ir, 1)
755 END DO
756 END IF
757 rho_set%owns%rho = .true.
758 rho_set%has%rho = .true.
759 END IF
760 ! Give the total density to 1/3
761 IF (needs%rho_1_3) THEN
762 IF (.NOT. tddft_split) THEN
763 DO ia = 1, na
764 rho_set%rho_1_3(ia, ir, 1) = max(rho(ia, ir, 1) + rho(ia, ir, 2), 0.0_dp)**f13
765 END DO
766 ELSE
767 DO ia = 1, na
768 rho_set%rho_1_3(ia, ir, 1) = max(rho(ia, ir, 1), 0.0_dp)**f13
769 END DO
770 END IF
771 rho_set%owns%rho_1_3 = .true.
772 rho_set%has%rho_1_3 = .true.
773 END IF
774 ! Give the spin densities to 1/3
775 IF (needs%rho_spin_1_3) THEN
776 IF (.NOT. tddft_split) THEN
777 DO ia = 1, na
778 rho_set%rhoa_1_3(ia, ir, 1) = max(rho(ia, ir, 1), 0.0_dp)**f13
779 rho_set%rhob_1_3(ia, ir, 1) = max(rho(ia, ir, 2), 0.0_dp)**f13
780 END DO
781 ELSE
782 DO ia = 1, na
783 rho_set%rhoa_1_3(ia, ir, 1) = max(0.5_dp*rho(ia, ir, 1), 0.0_dp)**f13
784 rho_set%rhob_1_3(ia, ir, 1) = rho_set%rhoa_1_3(ia, ir, 1)
785 END DO
786 END IF
787 rho_set%owns%rho_spin_1_3 = .true.
788 rho_set%has%rho_spin_1_3 = .true.
789 END IF
790 ! Give the spin densities rhoa and rhob
791 IF (needs%rho_spin) THEN
792 IF (.NOT. tddft_split) THEN
793 DO ia = 1, na
794 rho_set%rhoa(ia, ir, 1) = rho(ia, ir, 1)
795 rho_set%rhob(ia, ir, 1) = rho(ia, ir, 2)
796 END DO
797 ELSE
798 DO ia = 1, na
799 rho_set%rhoa(ia, ir, 1) = 0.5_dp*rho(ia, ir, 1)
800 rho_set%rhob(ia, ir, 1) = rho_set%rhoa(ia, ir, 1)
801 END DO
802 END IF
803 rho_set%owns%rho_spin = .true.
804 rho_set%has%rho_spin = .true.
805 END IF
806 ! Give the norm of the gradient of the total density
807 IF (needs%norm_drho) THEN
808 IF (.NOT. tddft_split) THEN
809 DO ia = 1, na
810 rho_set%norm_drho(ia, ir, 1) = sqrt( &
811 (drho(1, ia, ir, 1) + drho(1, ia, ir, 2))**2 + &
812 (drho(2, ia, ir, 1) + drho(2, ia, ir, 2))**2 + &
813 (drho(3, ia, ir, 1) + drho(3, ia, ir, 2))**2)
814 END DO
815 ELSE
816 DO ia = 1, na
817 rho_set%norm_drho(ia, ir, 1) = drho(4, ia, ir, 1)
818 END DO
819 END IF
820 rho_set%owns%norm_drho = .true.
821 rho_set%has%norm_drho = .true.
822 END IF
823 ! Give the norm of the gradient of rhoa and of rhob separatedly
824 IF (needs%norm_drho_spin) THEN
825 IF (.NOT. tddft_split) THEN
826 DO ia = 1, na
827 rho_set%norm_drhoa(ia, ir, 1) = drho(4, ia, ir, 1)
828 rho_set%norm_drhob(ia, ir, 1) = drho(4, ia, ir, 2)
829 END DO
830 ELSE
831 DO ia = 1, na
832 rho_set%norm_drhoa(ia, ir, 1) = 0.5_dp*drho(4, ia, ir, 1)
833 rho_set%norm_drhob(ia, ir, 1) = rho_set%norm_drhoa(ia, ir, 1)
834 END DO
835 END IF
836 rho_set%owns%norm_drho_spin = .true.
837 rho_set%has%norm_drho_spin = .true.
838 END IF
839 ! Give the components of the gradient for the total rho
840 IF (needs%drho) THEN
841 IF (.NOT. tddft_split) THEN
842 DO idir = 1, 3
843 DO ia = 1, na
844 rho_set%drho(idir)%array(ia, ir, 1) = drho(idir, ia, ir, 1) + drho(idir, ia, ir, 2)
845 END DO
846 END DO
847 ELSE
848 DO idir = 1, 3
849 DO ia = 1, na
850 rho_set%drho(idir)%array(ia, ir, 1) = drho(idir, ia, ir, 1)
851 END DO
852 END DO
853 END IF
854 rho_set%owns%drho = .true.
855 rho_set%has%drho = .true.
856 END IF
857 ! Give the components of the gradient for rhoa and rhob
858 IF (needs%drho_spin) THEN
859 IF (.NOT. tddft_split) THEN
860 DO idir = 1, 3
861 DO ia = 1, na
862 rho_set%drhoa(idir)%array(ia, ir, 1) = drho(idir, ia, ir, 1)
863 rho_set%drhob(idir)%array(ia, ir, 1) = drho(idir, ia, ir, 2)
864 END DO
865 END DO
866 ELSE
867 DO idir = 1, 3
868 DO ia = 1, na
869 rho_set%drhoa(idir)%array(ia, ir, 1) = 0.5_dp*drho(idir, ia, ir, 1)
870 rho_set%drhob(idir)%array(ia, ir, 1) = rho_set%drhoa(idir)%array(ia, ir, 1)
871 END DO
872 END DO
873 END IF
874 rho_set%owns%drho_spin = .true.
875 rho_set%has%drho_spin = .true.
876 END IF
877 !
878 END SELECT
879
880 ! tau part
881 IF (needs%tau .OR. needs%tau_spin) THEN
882 cpassert(SIZE(tau, 3) == my_nspins)
883 END IF
884 IF (needs%tau) THEN
885 IF (my_nspins == 2) THEN
886 DO ia = 1, na
887 rho_set%tau(ia, ir, 1) = tau(ia, ir, 1) + tau(ia, ir, 2)
888 END DO
889 rho_set%owns%tau = .true.
890 rho_set%has%tau = .true.
891 ELSE
892 DO ia = 1, na
893 rho_set%tau(ia, ir, 1) = tau(ia, ir, 1)
894 END DO
895 rho_set%owns%tau = .true.
896 rho_set%has%tau = .true.
897 END IF
898 END IF
899 IF (needs%tau_spin) THEN
900 DO ia = 1, na
901 rho_set%tau_a(ia, ir, 1) = tau(ia, ir, 1)
902 rho_set%tau_b(ia, ir, 1) = tau(ia, ir, 2)
903 END DO
904 rho_set%owns%tau_spin = .true.
905 rho_set%has%tau_spin = .true.
906 END IF
907
908 END SUBROUTINE fill_rho_set
909
910END MODULE xc_atom
cp_linked_list_xc_deriv
Definition cp_linked_list_xc_deriv.F:9
cp_linked_list_xc_deriv::cp_sll_xc_deriv_next
logical function, public cp_sll_xc_deriv_next(iterator, el_att)
returns true if the actual element is valid (i.e. iterator ont at end) moves the iterator to the next...
Definition cp_linked_list_xc_deriv.F:395
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_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:731
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
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
xc_atom
Definition xc_atom.F:9
xc_atom::vxc_of_r_epr
subroutine, public vxc_of_r_epr(xc_fun_section, rho_set, deriv_set, needs, w, lsd, na, nr, exc, vxc, vxg, vtau)
Specific EPR version of vxc_of_r_new.
Definition xc_atom.F:297
xc_atom::vxc_of_r_new
subroutine, public vxc_of_r_new(xc_fun_section, rho_set, deriv_set, deriv_order, needs, w, lsd, na, nr, exc, vxc, vxg, vtau, energy_only, adiabatic_rescale_factor)
...
Definition xc_atom.F:64
xc_atom::xc_rho_set_atom_update
subroutine, public xc_rho_set_atom_update(rho_set, needs, nspins, bo)
...
Definition xc_atom.F:507
xc_atom::xc_2nd_deriv_of_r
subroutine, public xc_2nd_deriv_of_r(rho_set, rho1_set, xc_section, deriv_set, w, vxc, vxg, vtau, do_triplet, do_sf)
...
Definition xc_atom.F:403
xc_atom::fill_rho_set
subroutine, public fill_rho_set(rho_set, lsd, nspins, needs, rho, drho, tau, na, ir)
...
Definition xc_atom.F:667
xc_derivative_desc
Module with functions to handle derivative descriptors. derivative description are strings have the f...
Definition xc_derivative_desc.F:26
xc_derivative_desc::deriv_norm_drho
integer, parameter, public deriv_norm_drho
Definition xc_derivative_desc.F:35
xc_derivative_desc::deriv_norm_drhoa
integer, parameter, public deriv_norm_drhoa
Definition xc_derivative_desc.F:35
xc_derivative_desc::deriv_rhob
integer, parameter, public deriv_rhob
Definition xc_derivative_desc.F:35
xc_derivative_desc::deriv_rhoa
integer, parameter, public deriv_rhoa
Definition xc_derivative_desc.F:35
xc_derivative_desc::deriv_tau
integer, parameter, public deriv_tau
Definition xc_derivative_desc.F:35
xc_derivative_desc::deriv_tau_b
integer, parameter, public deriv_tau_b
Definition xc_derivative_desc.F:35
xc_derivative_desc::deriv_tau_a
integer, parameter, public deriv_tau_a
Definition xc_derivative_desc.F:35
xc_derivative_desc::deriv_rho
integer, parameter, public deriv_rho
Definition xc_derivative_desc.F:35
xc_derivative_desc::deriv_norm_drhob
integer, parameter, public deriv_norm_drhob
Definition xc_derivative_desc.F:35
xc_derivative_set_types
represent a group ofunctional derivatives
Definition xc_derivative_set_types.F:14
xc_derivative_set_types::xc_dset_get_derivative
type(xc_derivative_type) function, pointer, public xc_dset_get_derivative(derivative_set, description, allocate_deriv)
returns the requested xc_derivative
Definition xc_derivative_set_types.F:65
xc_derivative_types
Provides types for the management of the xc-functionals and their derivatives.
Definition xc_derivative_types.F:12
xc_derivative_types::xc_derivative_get
subroutine, public xc_derivative_get(deriv, split_desc, order, deriv_data, accept_null_data)
returns various information on the given derivative
Definition xc_derivative_types.F:103
xc_derivatives
Definition xc_derivatives.F:9
xc_derivatives::xc_functionals_eval
subroutine, public xc_functionals_eval(functionals, lsd, rho_set, deriv_set, deriv_order)
...
Definition xc_derivatives.F:575
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_get
subroutine, public xc_rho_set_get(rho_set, can_return_null, rho, drho, norm_drho, rhoa, rhob, norm_drhoa, norm_drhob, rho_1_3, rhoa_1_3, rhob_1_3, laplace_rho, laplace_rhoa, laplace_rhob, drhoa, drhob, rho_cutoff, drho_cutoff, tau_cutoff, tau, tau_a, tau_b, local_bounds)
returns the various attributes of rho_set
Definition xc_rho_set_types.F:281
xc
Exchange and Correlation functional calculations.
Definition xc.F:17
xc::divide_by_norm_drho
subroutine, public divide_by_norm_drho(deriv_set, rho_set, lsd)
divides derivatives from deriv_set by norm_drho
Definition xc.F:5659
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:2055
cp_linked_list_xc_deriv::cp_sll_xc_deriv_type
represent a single linked list that stores pointers to the elements
Definition cp_linked_list_xc_deriv.F:136
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
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_r3d_rs_type
Definition pw_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_derivative_types::xc_derivative_type
represent a derivative of a functional
Definition xc_derivative_types.F:32
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