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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 https://en.wikipedia.org/wiki/Finite_difference_coefficient
10!---------------------------------------------------------------------------------------------------
11!Derivative Accuracy 4 3 2 1 0 1 2 3 4
12!---------------------------------------------------------------------------------------------------
13! 1 2 -1/2 0 1/2
14! 4 1/12 -2/3 0 2/3 -1/12
15! 6 -1/60 3/20 -3/4 0 3/4 -3/20 1/60
16! 8 1/280 -4/105 1/5 -4/5 0 4/5 -1/5 4/105 -1/280
17!---------------------------------------------------------------------------------------------------
18! 2 2 1 -2 1
19! 4 -1/12 4/3 -5/2 4/3 -1/12
20! 6 1/90 -3/20 3/2 -49/18 3/2 -3/20 1/90
21! 8 -1/560 8/315 -1/5 8/5 -205/72 8/5 -1/5 8/315 -1/560
22!---------------------------------------------------------------------------------------------------
23!> \par History
24!> init 17.03.2020
25!> \author JGH
26! **************************************************************************************************
27MODULE qs_fxc
28
29 USE cp_control_types, ONLY: dft_control_type
30 USE input_section_types, ONLY: section_get_ival,&
31 section_get_rval,&
32 section_vals_get_subs_vals,&
33 section_vals_type
34 USE kinds, ONLY: dp
35 USE pw_env_types, ONLY: pw_env_get,&
36 pw_env_type
37 USE pw_methods, ONLY: pw_axpy,&
38 pw_scale,&
39 pw_zero
40 USE pw_pool_types, ONLY: pw_pool_type
41 USE pw_types, ONLY: pw_c1d_gs_type,&
42 pw_r3d_rs_type
43 USE qs_ks_types, ONLY: get_ks_env,&
44 qs_ks_env_type
45 USE qs_rho_methods, ONLY: qs_rho_copy,&
46 qs_rho_scale_and_add,&
47 qs_rho_scale_and_add_b
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,&
54 xc_calc_2nd_deriv_analytical,&
55 xc_calc_3rd_deriv_analytical,&
56 xc_prep_2nd_deriv,&
57 xc_prep_3rd_deriv
58 USE xc_derivative_set_types, ONLY: xc_derivative_set_type,&
59 xc_dset_release
60 USE xc_derivatives, ONLY: xc_functionals_get_needs
61 USE xc_rho_cflags_types, ONLY: xc_rho_cflags_type
62 USE xc_rho_set_types, ONLY: xc_rho_set_create,&
63 xc_rho_set_release,&
64 xc_rho_set_type,&
65 xc_rho_set_update
66#include "./base/base_uses.f90"
67
68 IMPLICIT NONE
69
70 PRIVATE
71
72 ! *** Public subroutines ***
73 PUBLIC :: qs_fxc_fdiff, qs_fxc_analytic, qs_fgxc_gdiff, qs_fgxc_analytic, qs_fgxc_create, qs_fgxc_release
74
75 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_fxc'
76
77! **************************************************************************************************
78
79CONTAINS
80
81! **************************************************************************************************
82!> \brief ...
83!> \param rho0 ...
84!> \param rho1_r ...
85!> \param tau1_r ...
86!> \param xc_section ...
87!> \param weights ...
88!> \param auxbas_pw_pool ...
89!> \param is_triplet ...
90!> \param v_xc ...
91!> \param v_xc_tau ...
92!> \param spinflip ...
93! **************************************************************************************************
94 SUBROUTINE qs_fxc_analytic(rho0, rho1_r, tau1_r, xc_section, weights, auxbas_pw_pool, &
95 is_triplet, v_xc, v_xc_tau, spinflip)
96
97 TYPE(qs_rho_type), POINTER :: rho0
98 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, tau1_r
99 TYPE(section_vals_type), POINTER :: xc_section
100 TYPE(pw_r3d_rs_type), POINTER :: weights
101 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
102 LOGICAL, INTENT(IN) :: is_triplet
103 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_xc, v_xc_tau
104 LOGICAL, OPTIONAL :: spinflip
105
106 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_analytic'
107
108 INTEGER :: handle, nspins
109 INTEGER, DIMENSION(2, 3) :: bo
110 LOGICAL :: do_sf, lsd
111 REAL(kind=dp) :: fac
112 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho0_g, rho1_g
113 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho0_r, tau0_r
114 TYPE(section_vals_type), POINTER :: xc_fun_section
115 TYPE(xc_derivative_set_type) :: deriv_set
116 TYPE(xc_rho_cflags_type) :: needs
117 TYPE(xc_rho_set_type) :: rho0_set
118
119 CALL timeset(routinen, handle)
120
121 cpassert(.NOT. ASSOCIATED(v_xc))
122 cpassert(.NOT. ASSOCIATED(v_xc_tau))
123
124 do_sf = .false.
125 IF (PRESENT(spinflip)) do_sf = spinflip
126
127 CALL qs_rho_get(rho0, rho_r=rho0_r, rho_g=rho0_g, tau_r=tau0_r)
128 nspins = SIZE(rho0_r)
129
130 lsd = (nspins == 2)
131 fac = 0._dp
132 IF (is_triplet .AND. nspins == 1) fac = -1.0_dp
133
134 NULLIFY (rho1_g)
135 bo = rho1_r(1)%pw_grid%bounds_local
136 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
137 needs = xc_functionals_get_needs(xc_fun_section, lsd, .true.)
138 ! calculate the arguments needed by the functionals and the values of the functional on the grid
139 CALL xc_prep_2nd_deriv(deriv_set, rho0_set, rho0_r, auxbas_pw_pool, weights, &
140 xc_section=xc_section, tau_r=tau0_r)
141 ! Folds the density rho1 with the functional
142 CALL xc_calc_2nd_deriv(v_xc, v_xc_tau, deriv_set, rho0_set, rho1_r, rho1_g, tau1_r, &
143 auxbas_pw_pool, weights, xc_section=xc_section, &
144 gapw=.false., do_triplet=is_triplet, do_sf=do_sf)
145 CALL xc_dset_release(deriv_set)
146 CALL xc_rho_set_release(rho0_set)
147
148 CALL timestop(handle)
149
150 END SUBROUTINE qs_fxc_analytic
151
152! **************************************************************************************************
153!> \brief ...
154!> \param ks_env ...
155!> \param rho0_struct ...
156!> \param rho1_struct ...
157!> \param xc_section ...
158!> \param accuracy ...
159!> \param is_triplet ...
160!> \param fxc_rho ...
161!> \param fxc_tau ...
162! **************************************************************************************************
163 SUBROUTINE qs_fxc_fdiff(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, &
164 is_triplet, fxc_rho, fxc_tau)
165
166 TYPE(qs_ks_env_type), POINTER :: ks_env
167 TYPE(qs_rho_type), POINTER :: rho0_struct, rho1_struct
168 TYPE(section_vals_type), POINTER :: xc_section
169 INTEGER, INTENT(IN) :: accuracy
170 LOGICAL, INTENT(IN) :: is_triplet
171 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau
172
173 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_fdiff'
174 REAL(kind=dp), PARAMETER :: epsrho = 5.e-4_dp
175
176 INTEGER :: handle, ispin, istep, nspins, nstep
177 REAL(kind=dp) :: alpha, beta, exc, oeps1
178 REAL(kind=dp), DIMENSION(-4:4) :: ak
179 TYPE(dft_control_type), POINTER :: dft_control
180 TYPE(pw_env_type), POINTER :: pw_env
181 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
182 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_tau_rspace, vxc00
183 TYPE(qs_rho_type), POINTER :: rhoin
184
185 CALL timeset(routinen, handle)
186
187 cpassert(.NOT. ASSOCIATED(fxc_rho))
188 cpassert(.NOT. ASSOCIATED(fxc_tau))
189 cpassert(ASSOCIATED(rho0_struct))
190 cpassert(ASSOCIATED(rho1_struct))
191
192 ak = 0.0_dp
193 SELECT CASE (accuracy)
194 CASE (:4)
195 nstep = 2
196 ak(-2:2) = [1.0_dp, -8.0_dp, 0.0_dp, 8.0_dp, -1.0_dp]/12.0_dp
197 CASE (5:7)
198 nstep = 3
199 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
200 CASE (8:)
201 nstep = 4
202 ak(-4:4) = [1.0_dp, -32.0_dp/3.0_dp, 56.0_dp, -224.0_dp, 0.0_dp, &
203 224.0_dp, -56.0_dp, 32.0_dp/3.0_dp, -1.0_dp]/280.0_dp
204 END SELECT
205
206 CALL get_ks_env(ks_env, dft_control=dft_control, pw_env=pw_env)
207 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
208
209 nspins = dft_control%nspins
210 exc = 0.0_dp
211
212 DO istep = -nstep, nstep
213
214 IF (ak(istep) /= 0.0_dp) THEN
215 alpha = 1.0_dp
216 beta = real(istep, kind=dp)*epsrho
217 NULLIFY (rhoin)
218 ALLOCATE (rhoin)
219 CALL qs_rho_create(rhoin)
220 NULLIFY (vxc00, v_tau_rspace)
221 IF (is_triplet) THEN
222 cpassert(nspins == 1)
223 ! rhoin = (0.5 rho0, 0.5 rho0)
224 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, 2)
225 ! rhoin = (0.5 rho0 + 0.5 rho1, 0.5 rho0)
226 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, 0.5_dp*beta)
227 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rhoin, xc_section=xc_section, &
228 vxc_rho=vxc00, vxc_tau=v_tau_rspace, exc=exc, just_energy=.false.)
229 CALL pw_axpy(vxc00(2), vxc00(1), -1.0_dp)
230 IF (ASSOCIATED(v_tau_rspace)) CALL pw_axpy(v_tau_rspace(2), v_tau_rspace(1), -1.0_dp)
231 ELSE
232 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, nspins)
233 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, beta)
234 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rhoin, xc_section=xc_section, &
235 vxc_rho=vxc00, vxc_tau=v_tau_rspace, exc=exc, just_energy=.false.)
236 END IF
237 CALL qs_rho_release(rhoin)
238 DEALLOCATE (rhoin)
239 IF (.NOT. ASSOCIATED(fxc_rho)) THEN
240 ALLOCATE (fxc_rho(nspins))
241 DO ispin = 1, nspins
242 CALL auxbas_pw_pool%create_pw(fxc_rho(ispin))
243 CALL pw_zero(fxc_rho(ispin))
244 END DO
245 END IF
246 DO ispin = 1, nspins
247 CALL pw_axpy(vxc00(ispin), fxc_rho(ispin), ak(istep))
248 END DO
249 DO ispin = 1, SIZE(vxc00)
250 CALL auxbas_pw_pool%give_back_pw(vxc00(ispin))
251 END DO
252 DEALLOCATE (vxc00)
253 IF (ASSOCIATED(v_tau_rspace)) THEN
254 IF (.NOT. ASSOCIATED(fxc_tau)) THEN
255 ALLOCATE (fxc_tau(nspins))
256 DO ispin = 1, nspins
257 CALL auxbas_pw_pool%create_pw(fxc_tau(ispin))
258 CALL pw_zero(fxc_tau(ispin))
259 END DO
260 END IF
261 DO ispin = 1, nspins
262 CALL pw_axpy(v_tau_rspace(ispin), fxc_tau(ispin), ak(istep))
263 END DO
264 DO ispin = 1, SIZE(v_tau_rspace)
265 CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
266 END DO
267 DEALLOCATE (v_tau_rspace)
268 END IF
269 END IF
270
271 END DO
272
273 oeps1 = 1.0_dp/epsrho
274 DO ispin = 1, nspins
275 CALL pw_scale(fxc_rho(ispin), oeps1)
276 END DO
277 IF (ASSOCIATED(fxc_tau)) THEN
278 DO ispin = 1, nspins
279 CALL pw_scale(fxc_tau(ispin), oeps1)
280 END DO
281 END IF
282
283 CALL timestop(handle)
284
285 END SUBROUTINE qs_fxc_fdiff
286
287! **************************************************************************************************
288!> \brief Calculates the values at the grid points in real space (r_i), of the second and third
289!> functional derivatives of the exchange-correlation energy functional.
290!> fxc_rho(r_i) = fxc[n](r_i)*n^(1)(r_i) ! Second functional derivative
291!> gxc_rho(r_i) = n^(1)(r_i)*gxc[n](r_i)*n^(1)(r_i) ! Third functional derivative
292!> \param rho0_struct Ground state density, n(r).
293!> \param rho1_struct Density used to fold the functional derivatives, n^(1)(r).
294!> \param xc_section ...
295!> \param weights ...
296!> \param pw_pool ...
297!> \param fxc_rho Second functional derivative with respect to the density, n(r).
298!> \param fxc_tau mGGA contribution to the second functional derivative with respect to the density.
299!> \param gxc_rho Third functional derivative with respect to the density, n(r).
300!> \param gxc_tau mGGA contribution to the third functional derivative with respect to the density.
301!> \param spinflip Flag used to activate the spin-flip noncollinear kernel and kernel derivatives.
302!> \par History
303!> * 07.2024 Created [LHS]
304! **************************************************************************************************
305 SUBROUTINE qs_fgxc_analytic(rho0_struct, rho1_struct, xc_section, weights, pw_pool, &
306 fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip)
307
308 TYPE(qs_rho_type), POINTER :: rho0_struct, rho1_struct
309 TYPE(section_vals_type), POINTER :: xc_section
310 TYPE(pw_r3d_rs_type), POINTER :: weights
311 TYPE(pw_pool_type), POINTER :: pw_pool
312 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau, gxc_rho, gxc_tau
313 LOGICAL, INTENT(IN), OPTIONAL :: spinflip
314
315 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fgxc_analytic'
316
317 INTEGER :: handle, ispin, nspins, spindim
318 INTEGER, DIMENSION(2, 3) :: bo
319 LOGICAL :: do_sf, lsd
320 REAL(kind=dp) :: fac
321 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho0_g, rho1_g
322 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho0_r, rho1_r, tau0_r, tau1_r
323 TYPE(section_vals_type), POINTER :: xc_fun_section
324 TYPE(xc_derivative_set_type) :: deriv_set
325 TYPE(xc_rho_cflags_type) :: needs
326 TYPE(xc_rho_set_type) :: rho0_set, rho1_set
327
328 CALL timeset(routinen, handle)
329
330 ! Only rho0 and rho1 should be associated
331 cpassert(.NOT. ASSOCIATED(fxc_rho))
332 cpassert(.NOT. ASSOCIATED(fxc_tau))
333 cpassert(.NOT. ASSOCIATED(gxc_rho))
334 cpassert(.NOT. ASSOCIATED(gxc_tau))
335 cpassert(ASSOCIATED(rho0_struct))
336 cpassert(ASSOCIATED(rho1_struct))
337
338 ! Initialize parameters
339 do_sf = .false.
340 IF (PRESENT(spinflip)) do_sf = spinflip
341 !
342 ! Get the values on the gridpoints of the rho0 density
343 CALL qs_rho_get(rho0_struct, rho_r=rho0_r, rho_g=rho0_g, tau_r=tau0_r)
344 nspins = SIZE(rho0_r)
345 lsd = (nspins == 2)
346 !
347 IF (do_sf) THEN
348 spindim = 1
349 ELSE
350 spindim = nspins
351 END IF
352 !
353 fac = 0._dp
354 IF (nspins == 1) THEN
355 fac = 1.0_dp
356 END IF
357
358 ! Read xc functional section and find out what the functional actually needs
359 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
360 needs = xc_functionals_get_needs(xc_fun_section, lsd, .true.)
361
362 ! Create fields for the kernel and kernel derivative
363 ALLOCATE (fxc_rho(spindim), gxc_rho(nspins))
364 DO ispin = 1, spindim
365 CALL pw_pool%create_pw(fxc_rho(ispin))
366 CALL pw_zero(fxc_rho(ispin))
367 END DO
368 DO ispin = 1, nspins
369 CALL pw_pool%create_pw(gxc_rho(ispin))
370 CALL pw_zero(gxc_rho(ispin))
371 END DO
372 ! Create fields for mGGA functionals. This implementation is not ready yet!
373 IF (needs%tau .OR. needs%tau_spin) THEN
374 IF (.NOT. ASSOCIATED(tau1_r)) THEN
375 cpabort("Tau-dependent functionals requires allocated kinetic energy density grid")
376 END IF
377 ALLOCATE (fxc_tau(spindim), gxc_tau(nspins))
378 DO ispin = 1, spindim
379 CALL pw_pool%create_pw(fxc_tau(ispin))
380 CALL pw_zero(fxc_tau(ispin))
381 END DO
382 DO ispin = 1, nspins
383 CALL pw_pool%create_pw(gxc_tau(ispin))
384 CALL pw_zero(gxc_tau(ispin))
385 END DO
386 END IF
387
388 ! Build rho0_set
389 ! calculate the arguments needed by the functionals
390 ! Needs
391 ! deriv_set xc_derivative_set_type just declared
392 ! rho0_set xc_rho_set_type just declared
393 ! rho0_r pw_type calculated by qs_rho_get
394 ! pw_pool given by the calling subroutine
395 ! xc_section given by the calling subroutine
396 ! tau0_r pw_type calculated by qs_rho_get
397 CALL xc_prep_3rd_deriv(deriv_set, rho0_set, rho0_r, pw_pool, weights, &
398 xc_section, tau_r=tau0_r, do_sf=do_sf)
399
400 ! Build rho1_set
401 ! Get the values on the gridpoints of the rho1 density
402 CALL qs_rho_get(rho1_struct, rho_r=rho1_r, rho_g=rho1_g, tau_r=tau1_r)
403 bo = rho1_r(1)%pw_grid%bounds_local
404 ! create the place where to store the argument for the functionals
405 ! Needs
406 ! rho1_set xc_rho_set_type just declared
407 ! bo 2x3 integer matrix should have bounds_local or rho1_r
408 CALL xc_rho_set_create(rho1_set, bo, &
409 rho_cutoff=section_get_rval(xc_section, "DENSITY_CUTOFF"), &
410 drho_cutoff=section_get_rval(xc_section, "GRADIENT_CUTOFF"), &
411 tau_cutoff=section_get_rval(xc_section, "TAU_CUTOFF"))
412 ! calculate the arguments needed by the functionals
413 ! Needs
414 ! rho1_set object created by xc_rho_set_create
415 ! rho1_r,rho1_g,tau1_r pw_type values of rho1 in real space grid
416 ! needs xc_rho_cflags_type defined through xc_functionals_get_needs
417 ! pw_pool Given by the calling subroutine
418 CALL xc_rho_set_update(rho1_set, rho1_r, rho1_g, tau1_r, needs, &
419 section_get_ival(xc_section, "XC_GRID%XC_DERIV"), &
420 section_get_ival(xc_section, "XC_GRID%XC_SMOOTH_RHO"), &
421 pw_pool, spinflip=do_sf)
422
423 ! Calculate exchange correlation kernel
424 ! Needs
425 ! fxc_rho, fxc_tau pw_type not associated
426 ! deriv_set created and defined by xc_prep_3rd_deriv
427 ! rho0_set xc_rho_set_type build by xc_prep_3rd_deriv
428 ! rho1_set xc_rho_set_type build by xc_rho_set_create/update
429 ! pw_pool needs to be given by the calling subroutine
430 ! xc_section needs to be given by the calling subroutine
431 CALL xc_calc_2nd_deriv_analytical(fxc_rho, fxc_tau, deriv_set, rho0_set, rho1_set, pw_pool, &
432 xc_section, .false., spinflip=do_sf, tddfpt_fac=fac)
433 ! Calculate exchange correlation kernel derivative
434 CALL xc_calc_3rd_deriv_analytical(gxc_rho, gxc_tau, deriv_set, rho0_set, rho1_set, pw_pool, &
435 xc_section, spinflip=do_sf)
436
437 CALL xc_dset_release(deriv_set)
438 CALL xc_rho_set_release(rho0_set)
439 CALL xc_rho_set_release(rho1_set)
440
441 CALL timestop(handle)
442
443 END SUBROUTINE qs_fgxc_analytic
444
445! **************************************************************************************************
446!> \brief ...
447!> \param ks_env ...
448!> \param rho0_struct ...
449!> \param rho1_struct ...
450!> \param xc_section ...
451!> \param accuracy ...
452!> \param epsrho ...
453!> \param is_triplet ...
454!> \param weights ...
455!> \param fxc_rho ...
456!> \param fxc_tau ...
457!> \param gxc_rho ...
458!> \param gxc_tau ...
459!> \param spinflip ...
460! **************************************************************************************************
461 SUBROUTINE qs_fgxc_gdiff(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, epsrho, &
462 is_triplet, weights, fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip)
463
464 TYPE(qs_ks_env_type), POINTER :: ks_env
465 TYPE(qs_rho_type), POINTER :: rho0_struct, rho1_struct
466 TYPE(section_vals_type), POINTER :: xc_section
467 INTEGER, INTENT(IN) :: accuracy
468 REAL(kind=dp), INTENT(IN) :: epsrho
469 LOGICAL, INTENT(IN) :: is_triplet
470 TYPE(pw_r3d_rs_type), POINTER :: weights
471 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau, gxc_rho, gxc_tau
472 LOGICAL, OPTIONAL :: spinflip
473
474 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fgxc_gdiff'
475
476 INTEGER :: handle, ispin, istep, nspins, nstep
477 LOGICAL :: do_sf
478 REAL(kind=dp) :: alpha, beta, exc, oeps1
479 REAL(kind=dp), DIMENSION(-4:4) :: ak
480 TYPE(dft_control_type), POINTER :: dft_control
481 TYPE(pw_env_type), POINTER :: pw_env
482 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
483 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, tau1_r, v_tau_rspace, vxc00, &
484 vxc00b
485 TYPE(qs_rho_type), POINTER :: rhoin
486
487 CALL timeset(routinen, handle)
488
489 cpassert(.NOT. ASSOCIATED(fxc_rho))
490 cpassert(.NOT. ASSOCIATED(fxc_tau))
491 cpassert(.NOT. ASSOCIATED(gxc_rho))
492 cpassert(.NOT. ASSOCIATED(gxc_tau))
493 cpassert(ASSOCIATED(rho0_struct))
494 cpassert(ASSOCIATED(rho1_struct))
495
496 do_sf = .false.
497 IF (PRESENT(spinflip)) do_sf = spinflip
498
499 ak = 0.0_dp
500 SELECT CASE (accuracy)
501 CASE (:4)
502 nstep = 2
503 ak(-2:2) = [1.0_dp, -8.0_dp, 0.0_dp, 8.0_dp, -1.0_dp]/12.0_dp
504 CASE (5:7)
505 nstep = 3
506 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
507 CASE (8:)
508 nstep = 4
509 ak(-4:4) = [1.0_dp, -32.0_dp/3.0_dp, 56.0_dp, -224.0_dp, 0.0_dp, &
510 224.0_dp, -56.0_dp, 32.0_dp/3.0_dp, -1.0_dp]/280.0_dp
511 END SELECT
512
513 CALL get_ks_env(ks_env, dft_control=dft_control, pw_env=pw_env)
514 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
515
516 nspins = dft_control%nspins
517 exc = 0.0_dp
518
519 IF (do_sf) THEN
520 CALL qs_rho_get(rho1_struct, rho_r=rho1_r, tau_r=tau1_r)
521 CALL qs_fxc_analytic(rho0_struct, rho1_r, tau1_r, xc_section, &
522 weights, auxbas_pw_pool, is_triplet, &
523 fxc_rho, fxc_tau, spinflip=do_sf)
524 ELSE
525 CALL qs_fxc_fdiff(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, is_triplet, &
526 fxc_rho, fxc_tau)
527 END IF
528
529 DO istep = -nstep, nstep
530
531 IF (ak(istep) /= 0.0_dp) THEN
532 alpha = 1.0_dp
533 beta = real(istep, kind=dp)*epsrho
534 NULLIFY (rhoin)
535 ALLOCATE (rhoin)
536 CALL qs_rho_create(rhoin)
537 NULLIFY (vxc00, vxc00b, v_tau_rspace)
538 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, nspins)
539 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, beta)
540 IF (do_sf) THEN
541 ! variation in alpha density
542 CALL qs_fxc_analytic(rhoin, rho1_r, tau1_r, &
543 xc_section, weights, auxbas_pw_pool, is_triplet, &
544 vxc00, v_tau_rspace, spinflip=do_sf)
545 ! variation in beta density
546 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, nspins)
547 CALL qs_rho_scale_and_add_b(rhoin, rho1_struct, alpha, beta)
548 CALL qs_fxc_analytic(rhoin, rho1_r, tau1_r, &
549 xc_section, weights, auxbas_pw_pool, is_triplet, &
550 vxc00b, v_tau_rspace, spinflip=do_sf)
551 ELSE
552 CALL qs_fxc_fdiff(ks_env=ks_env, rho0_struct=rhoin, rho1_struct=rho1_struct, &
553 xc_section=xc_section, accuracy=accuracy, is_triplet=is_triplet, &
554 fxc_rho=vxc00, fxc_tau=v_tau_rspace)
555 END IF
556 CALL qs_rho_release(rhoin)
557 DEALLOCATE (rhoin)
558 IF (.NOT. ASSOCIATED(gxc_rho)) THEN
559 ALLOCATE (gxc_rho(nspins))
560 DO ispin = 1, nspins
561 CALL auxbas_pw_pool%create_pw(gxc_rho(ispin))
562 CALL pw_zero(gxc_rho(ispin))
563 END DO
564 END IF
565 IF (do_sf) THEN
566 CALL pw_axpy(vxc00(1), gxc_rho(1), ak(istep))
567 CALL pw_axpy(vxc00b(1), gxc_rho(2), ak(istep))
568 ELSE
569 DO ispin = 1, nspins
570 CALL pw_axpy(vxc00(ispin), gxc_rho(ispin), ak(istep))
571 END DO
572 END IF
573 DO ispin = 1, SIZE(vxc00)
574 CALL auxbas_pw_pool%give_back_pw(vxc00(ispin))
575 END DO
576 DEALLOCATE (vxc00)
577 IF (ASSOCIATED(vxc00b)) THEN
578 CALL auxbas_pw_pool%give_back_pw(vxc00b(1))
579 DEALLOCATE (vxc00b)
580 END IF
581 IF (ASSOCIATED(v_tau_rspace)) THEN
582 IF (.NOT. ASSOCIATED(gxc_tau)) THEN
583 ALLOCATE (gxc_tau(nspins))
584 DO ispin = 1, nspins
585 CALL auxbas_pw_pool%create_pw(gxc_tau(ispin))
586 CALL pw_zero(gxc_tau(ispin))
587 END DO
588 END IF
589 DO ispin = 1, nspins
590 CALL pw_axpy(v_tau_rspace(ispin), gxc_tau(ispin), ak(istep))
591 END DO
592 DO ispin = 1, SIZE(v_tau_rspace)
593 CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
594 END DO
595 DEALLOCATE (v_tau_rspace)
596 END IF
597 END IF
598
599 END DO
600
601 oeps1 = 1.0_dp/epsrho
602 DO ispin = 1, nspins
603 CALL pw_scale(gxc_rho(ispin), oeps1)
604 END DO
605 IF (ASSOCIATED(gxc_tau)) THEN
606 DO ispin = 1, nspins
607 CALL pw_scale(gxc_tau(ispin), oeps1)
608 END DO
609 END IF
610
611 CALL timestop(handle)
612
613 END SUBROUTINE qs_fgxc_gdiff
614
615! **************************************************************************************************
616!> \brief ...
617!> \param ks_env ...
618!> \param rho0_struct ...
619!> \param rho1_struct ...
620!> \param xc_section ...
621!> \param accuracy ...
622!> \param is_triplet ...
623!> \param fxc_rho ...
624!> \param fxc_tau ...
625!> \param gxc_rho ...
626!> \param gxc_tau ...
627! **************************************************************************************************
628 SUBROUTINE qs_fgxc_create(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, is_triplet, &
629 fxc_rho, fxc_tau, gxc_rho, gxc_tau)
630
631 TYPE(qs_ks_env_type), POINTER :: ks_env
632 TYPE(qs_rho_type), POINTER :: rho0_struct, rho1_struct
633 TYPE(section_vals_type), POINTER :: xc_section
634 INTEGER, INTENT(IN) :: accuracy
635 LOGICAL, INTENT(IN) :: is_triplet
636 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau, gxc_rho, gxc_tau
637
638 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fgxc_create'
639 REAL(kind=dp), PARAMETER :: epsrho = 5.e-4_dp
640
641 INTEGER :: handle, ispin, istep, nspins, nstep
642 REAL(kind=dp) :: alpha, beta, exc, oeps1, oeps2
643 REAL(kind=dp), DIMENSION(-4:4) :: ak, bl
644 TYPE(dft_control_type), POINTER :: dft_control
645 TYPE(pw_env_type), POINTER :: pw_env
646 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
647 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_tau_rspace, vxc00
648 TYPE(qs_rho_type), POINTER :: rhoin
649
650 CALL timeset(routinen, handle)
651
652 cpassert(.NOT. ASSOCIATED(fxc_rho))
653 cpassert(.NOT. ASSOCIATED(fxc_tau))
654 cpassert(.NOT. ASSOCIATED(gxc_rho))
655 cpassert(.NOT. ASSOCIATED(gxc_tau))
656 cpassert(ASSOCIATED(rho0_struct))
657 cpassert(ASSOCIATED(rho1_struct))
658
659 ak = 0.0_dp
660 bl = 0.0_dp
661 SELECT CASE (accuracy)
662 CASE (:4)
663 nstep = 2
664 ak(-2:2) = [1.0_dp, -8.0_dp, 0.0_dp, 8.0_dp, -1.0_dp]/12.0_dp
665 bl(-2:2) = [-1.0_dp, 16.0_dp, -30.0_dp, 16.0_dp, -1.0_dp]/12.0_dp
666 CASE (5:7)
667 nstep = 3
668 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
669 bl(-3:3) = [2.0_dp, -27.0_dp, 270.0_dp, -490.0_dp, 270.0_dp, -27.0_dp, 2.0_dp]/180.0_dp
670 CASE (8:)
671 nstep = 4
672 ak(-4:4) = [1.0_dp, -32.0_dp/3.0_dp, 56.0_dp, -224.0_dp, 0.0_dp, &
673 224.0_dp, -56.0_dp, 32.0_dp/3.0_dp, -1.0_dp]/280.0_dp
674 bl(-4:4) = [-1.0_dp, 128.0_dp/9.0_dp, -112.0_dp, 896.0_dp, -14350.0_dp/9.0_dp, &
675 896.0_dp, -112.0_dp, 128.0_dp/9.0_dp, -1.0_dp]/560.0_dp
676 END SELECT
677
678 CALL get_ks_env(ks_env, dft_control=dft_control, pw_env=pw_env)
679 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
680
681 nspins = dft_control%nspins
682 exc = 0.0_dp
683
684 DO istep = -nstep, nstep
685
686 alpha = 1.0_dp
687 beta = real(istep, kind=dp)*epsrho
688 NULLIFY (rhoin)
689 ALLOCATE (rhoin)
690 CALL qs_rho_create(rhoin)
691 NULLIFY (vxc00, v_tau_rspace)
692 IF (is_triplet) THEN
693 cpassert(nspins == 1)
694 ! rhoin = (0.5 rho0, 0.5 rho0)
695 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, 2)
696 ! rhoin = (0.5 rho0 + 0.5 rho1, 0.5 rho0)
697 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, 0.5_dp*beta)
698 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rhoin, xc_section=xc_section, &
699 vxc_rho=vxc00, vxc_tau=v_tau_rspace, exc=exc, just_energy=.false.)
700 CALL pw_axpy(vxc00(2), vxc00(1), -1.0_dp)
701 ELSE
702 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, nspins)
703 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, beta)
704 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rhoin, xc_section=xc_section, &
705 vxc_rho=vxc00, vxc_tau=v_tau_rspace, exc=exc, just_energy=.false.)
706 END IF
707 CALL qs_rho_release(rhoin)
708 DEALLOCATE (rhoin)
709 IF (.NOT. ASSOCIATED(fxc_rho)) THEN
710 ALLOCATE (fxc_rho(nspins))
711 DO ispin = 1, nspins
712 CALL auxbas_pw_pool%create_pw(fxc_rho(ispin))
713 CALL pw_zero(fxc_rho(ispin))
714 END DO
715 END IF
716 IF (.NOT. ASSOCIATED(gxc_rho)) THEN
717 ALLOCATE (gxc_rho(nspins))
718 DO ispin = 1, nspins
719 CALL auxbas_pw_pool%create_pw(gxc_rho(ispin))
720 CALL pw_zero(gxc_rho(ispin))
721 END DO
722 END IF
723 cpassert(.NOT. ASSOCIATED(v_tau_rspace))
724 DO ispin = 1, nspins
725 IF (ak(istep) /= 0.0_dp) THEN
726 CALL pw_axpy(vxc00(ispin), fxc_rho(ispin), ak(istep))
727 END IF
728 IF (bl(istep) /= 0.0_dp) THEN
729 CALL pw_axpy(vxc00(ispin), gxc_rho(ispin), bl(istep))
730 END IF
731 END DO
732 DO ispin = 1, SIZE(vxc00)
733 CALL auxbas_pw_pool%give_back_pw(vxc00(ispin))
734 END DO
735 DEALLOCATE (vxc00)
736
737 END DO
738
739 oeps1 = 1.0_dp/epsrho
740 oeps2 = 1.0_dp/(epsrho**2)
741 DO ispin = 1, nspins
742 CALL pw_scale(fxc_rho(ispin), oeps1)
743 CALL pw_scale(gxc_rho(ispin), oeps2)
744 END DO
745
746 CALL timestop(handle)
747
748 END SUBROUTINE qs_fgxc_create
749
750! **************************************************************************************************
751!> \brief ...
752!> \param ks_env ...
753!> \param fxc_rho ...
754!> \param fxc_tau ...
755!> \param gxc_rho ...
756!> \param gxc_tau ...
757! **************************************************************************************************
758 SUBROUTINE qs_fgxc_release(ks_env, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
759
760 TYPE(qs_ks_env_type), POINTER :: ks_env
761 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau, gxc_rho, gxc_tau
762
763 INTEGER :: ispin
764 TYPE(pw_env_type), POINTER :: pw_env
765 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
766
767 CALL get_ks_env(ks_env, pw_env=pw_env)
768 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
769
770 IF (ASSOCIATED(fxc_rho)) THEN
771 DO ispin = 1, SIZE(fxc_rho)
772 CALL auxbas_pw_pool%give_back_pw(fxc_rho(ispin))
773 END DO
774 DEALLOCATE (fxc_rho)
775 END IF
776 IF (ASSOCIATED(fxc_tau)) THEN
777 DO ispin = 1, SIZE(fxc_tau)
778 CALL auxbas_pw_pool%give_back_pw(fxc_tau(ispin))
779 END DO
780 DEALLOCATE (fxc_tau)
781 END IF
782 IF (ASSOCIATED(gxc_rho)) THEN
783 DO ispin = 1, SIZE(gxc_rho)
784 CALL auxbas_pw_pool%give_back_pw(gxc_rho(ispin))
785 END DO
786 DEALLOCATE (gxc_rho)
787 END IF
788 IF (ASSOCIATED(gxc_tau)) THEN
789 DO ispin = 1, SIZE(gxc_tau)
790 CALL auxbas_pw_pool%give_back_pw(gxc_tau(ispin))
791 END DO
792 DEALLOCATE (gxc_tau)
793 END IF
794
795 END SUBROUTINE qs_fgxc_release
796
797END MODULE qs_fxc
fac
static GRID_HOST_DEVICE double fac(const int i)
Factorial function, e.g. fac(5) = 5! = 120.
Definition grid_common.h:56
pw_methods::pw_axpy
Definition pw_methods.F:165
pw_methods::pw_scale
Definition pw_methods.F:94
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_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
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
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_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_fxc
https://en.wikipedia.org/wiki/Finite_difference_coefficient
Definition qs_fxc.F:27
qs_fxc::qs_fgxc_create
subroutine, public qs_fgxc_create(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, is_triplet, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
...
Definition qs_fxc.F:630
qs_fxc::qs_fgxc_gdiff
subroutine, public qs_fgxc_gdiff(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, epsrho, is_triplet, weights, fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip)
...
Definition qs_fxc.F:463
qs_fxc::qs_fxc_analytic
subroutine, public qs_fxc_analytic(rho0, rho1_r, tau1_r, xc_section, weights, auxbas_pw_pool, is_triplet, v_xc, v_xc_tau, spinflip)
...
Definition qs_fxc.F:96
qs_fxc::qs_fgxc_release
subroutine, public qs_fgxc_release(ks_env, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
...
Definition qs_fxc.F:759
qs_fxc::qs_fxc_fdiff
subroutine, public qs_fxc_fdiff(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, is_triplet, fxc_rho, fxc_tau)
...
Definition qs_fxc.F:165
qs_fxc::qs_fgxc_analytic
subroutine, public qs_fgxc_analytic(rho0_struct, rho1_struct, xc_section, weights, pw_pool, fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip)
Calculates the values at the grid points in real space (r_i), of the second and third functional deri...
Definition qs_fxc.F:307
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:343
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_scale_and_add_b
subroutine, public qs_rho_scale_and_add_b(rhoa, rhob, alpha, beta)
rhoa(2) = alpha*rhoa(2)+beta*rhob(1)
Definition qs_rho_methods.F:1071
qs_rho_methods::qs_rho_copy
subroutine, public qs_rho_copy(rho_input, rho_output, auxbas_pw_pool, mspin)
Allocate a density structure and fill it with data from an input structure SIZE(rho_input) == mspin =...
Definition qs_rho_methods.F:777
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:1188
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:118
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:770
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:5539
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:2056
xc::xc_calc_2nd_deriv
subroutine, public xc_calc_2nd_deriv(v_xc, v_xc_tau, deriv_set, rho_set, rho1_r, rho1_g, tau1_r, pw_pool, weights, xc_section, gapw, vxg, do_excitations, do_sf, do_triplet, compute_virial, virial_xc)
Caller routine to calculate the second order potential in the direction of rho1_r.
Definition xc.F:928
xc::xc_calc_3rd_deriv_analytical
subroutine, public xc_calc_3rd_deriv_analytical(v_xc, v_xc_tau, deriv_set, rho_set, rho1_set, pw_pool, xc_section, spinflip)
Calculates the third functional derivative of the exchange-correlation functional,...
Definition xc.F:4735
xc::xc_prep_3rd_deriv
subroutine, public xc_prep_3rd_deriv(deriv_set, rho_set, rho_r, pw_pool, weights, xc_section, tau_r, do_sf)
Prepare deriv_set for the calculation of the 3rd derivatives of the density functional....
Definition xc.F:5602
cp_control_types::dft_control_type
Definition cp_control_types.F:757
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
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_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_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