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qs_fxc.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 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 auxbas_pw_pool ...
88!> \param is_triplet ...
89!> \param v_xc ...
90!> \param v_xc_tau ...
91!> \param spinflip ...
92! **************************************************************************************************
93 SUBROUTINE qs_fxc_analytic(rho0, rho1_r, tau1_r, xc_section, auxbas_pw_pool, is_triplet, v_xc, v_xc_tau, spinflip)
94
95 TYPE(qs_rho_type), POINTER :: rho0
96 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, tau1_r
97 TYPE(section_vals_type), POINTER :: xc_section
98 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
99 LOGICAL, INTENT(IN) :: is_triplet
100 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_xc, v_xc_tau
101 LOGICAL, OPTIONAL :: spinflip
102
103 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_analytic'
104
105 INTEGER :: handle, nspins
106 INTEGER, DIMENSION(2, 3) :: bo
107 LOGICAL :: do_sf, lsd
108 REAL(kind=dp) :: fac
109 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho0_g, rho1_g
110 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho0_r, tau0_r
111 TYPE(section_vals_type), POINTER :: xc_fun_section
112 TYPE(xc_derivative_set_type) :: deriv_set
113 TYPE(xc_rho_cflags_type) :: needs
114 TYPE(xc_rho_set_type) :: rho0_set
115
116 CALL timeset(routinen, handle)
117
118 cpassert(.NOT. ASSOCIATED(v_xc))
119 cpassert(.NOT. ASSOCIATED(v_xc_tau))
120
121 do_sf = .false.
122 IF (PRESENT(spinflip)) do_sf = spinflip
123
124 CALL qs_rho_get(rho0, rho_r=rho0_r, rho_g=rho0_g, tau_r=tau0_r)
125 nspins = SIZE(rho0_r)
126
127 lsd = (nspins == 2)
128 fac = 0._dp
129 IF (is_triplet .AND. nspins == 1) fac = -1.0_dp
130
131 NULLIFY (rho1_g)
132 bo = rho1_r(1)%pw_grid%bounds_local
133 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
134 needs = xc_functionals_get_needs(xc_fun_section, lsd, .true.)
135 ! calculate the arguments needed by the functionals and the values of the functional on the grid
136 CALL xc_prep_2nd_deriv(deriv_set, rho0_set, rho0_r, auxbas_pw_pool, xc_section=xc_section, tau_r=tau0_r)
137 ! Folds the density rho1 with the functional
138 CALL xc_calc_2nd_deriv(v_xc, v_xc_tau, deriv_set, rho0_set, rho1_r, rho1_g, tau1_r, &
139 auxbas_pw_pool, xc_section=xc_section, gapw=.false., do_triplet=is_triplet, &
140 do_sf=do_sf)
141 CALL xc_dset_release(deriv_set)
142 CALL xc_rho_set_release(rho0_set)
143
144 CALL timestop(handle)
145
146 END SUBROUTINE qs_fxc_analytic
147
148! **************************************************************************************************
149!> \brief ...
150!> \param ks_env ...
151!> \param rho0_struct ...
152!> \param rho1_struct ...
153!> \param xc_section ...
154!> \param accuracy ...
155!> \param is_triplet ...
156!> \param fxc_rho ...
157!> \param fxc_tau ...
158! **************************************************************************************************
159 SUBROUTINE qs_fxc_fdiff(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, is_triplet, &
160 fxc_rho, fxc_tau)
161
162 TYPE(qs_ks_env_type), POINTER :: ks_env
163 TYPE(qs_rho_type), POINTER :: rho0_struct, rho1_struct
164 TYPE(section_vals_type), POINTER :: xc_section
165 INTEGER, INTENT(IN) :: accuracy
166 LOGICAL, INTENT(IN) :: is_triplet
167 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau
168
169 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_fdiff'
170 REAL(kind=dp), PARAMETER :: epsrho = 5.e-4_dp
171
172 INTEGER :: handle, ispin, istep, nspins, nstep
173 REAL(kind=dp) :: alpha, beta, exc, oeps1
174 REAL(kind=dp), DIMENSION(-4:4) :: ak
175 TYPE(dft_control_type), POINTER :: dft_control
176 TYPE(pw_env_type), POINTER :: pw_env
177 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
178 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_tau_rspace, vxc00
179 TYPE(qs_rho_type), POINTER :: rhoin
180
181 CALL timeset(routinen, handle)
182
183 cpassert(.NOT. ASSOCIATED(fxc_rho))
184 cpassert(.NOT. ASSOCIATED(fxc_tau))
185 cpassert(ASSOCIATED(rho0_struct))
186 cpassert(ASSOCIATED(rho1_struct))
187
188 ak = 0.0_dp
189 SELECT CASE (accuracy)
190 CASE (:4)
191 nstep = 2
192 ak(-2:2) = (/1.0_dp, -8.0_dp, 0.0_dp, 8.0_dp, -1.0_dp/)/12.0_dp
193 CASE (5:7)
194 nstep = 3
195 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
196 CASE (8:)
197 nstep = 4
198 ak(-4:4) = (/1.0_dp, -32.0_dp/3.0_dp, 56.0_dp, -224.0_dp, 0.0_dp, &
199 224.0_dp, -56.0_dp, 32.0_dp/3.0_dp, -1.0_dp/)/280.0_dp
200 END SELECT
201
202 CALL get_ks_env(ks_env, dft_control=dft_control, pw_env=pw_env)
203 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
204
205 nspins = dft_control%nspins
206 exc = 0.0_dp
207
208 DO istep = -nstep, nstep
209
210 IF (ak(istep) /= 0.0_dp) THEN
211 alpha = 1.0_dp
212 beta = real(istep, kind=dp)*epsrho
213 NULLIFY (rhoin)
214 ALLOCATE (rhoin)
215 CALL qs_rho_create(rhoin)
216 NULLIFY (vxc00, v_tau_rspace)
217 IF (is_triplet) THEN
218 cpassert(nspins == 1)
219 ! rhoin = (0.5 rho0, 0.5 rho0)
220 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, 2)
221 ! rhoin = (0.5 rho0 + 0.5 rho1, 0.5 rho0)
222 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, 0.5_dp*beta)
223 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rhoin, xc_section=xc_section, &
224 vxc_rho=vxc00, vxc_tau=v_tau_rspace, exc=exc, just_energy=.false.)
225 CALL pw_axpy(vxc00(2), vxc00(1), -1.0_dp)
226 IF (ASSOCIATED(v_tau_rspace)) CALL pw_axpy(v_tau_rspace(2), v_tau_rspace(1), -1.0_dp)
227 ELSE
228 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, nspins)
229 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, beta)
230 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rhoin, xc_section=xc_section, &
231 vxc_rho=vxc00, vxc_tau=v_tau_rspace, exc=exc, just_energy=.false.)
232 END IF
233 CALL qs_rho_release(rhoin)
234 DEALLOCATE (rhoin)
235 IF (.NOT. ASSOCIATED(fxc_rho)) THEN
236 ALLOCATE (fxc_rho(nspins))
237 DO ispin = 1, nspins
238 CALL auxbas_pw_pool%create_pw(fxc_rho(ispin))
239 CALL pw_zero(fxc_rho(ispin))
240 END DO
241 END IF
242 DO ispin = 1, nspins
243 CALL pw_axpy(vxc00(ispin), fxc_rho(ispin), ak(istep))
244 END DO
245 DO ispin = 1, SIZE(vxc00)
246 CALL auxbas_pw_pool%give_back_pw(vxc00(ispin))
247 END DO
248 DEALLOCATE (vxc00)
249 IF (ASSOCIATED(v_tau_rspace)) THEN
250 IF (.NOT. ASSOCIATED(fxc_tau)) THEN
251 ALLOCATE (fxc_tau(nspins))
252 DO ispin = 1, nspins
253 CALL auxbas_pw_pool%create_pw(fxc_tau(ispin))
254 CALL pw_zero(fxc_tau(ispin))
255 END DO
256 END IF
257 DO ispin = 1, nspins
258 CALL pw_axpy(v_tau_rspace(ispin), fxc_tau(ispin), ak(istep))
259 END DO
260 DO ispin = 1, SIZE(v_tau_rspace)
261 CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
262 END DO
263 DEALLOCATE (v_tau_rspace)
264 END IF
265 END IF
266
267 END DO
268
269 oeps1 = 1.0_dp/epsrho
270 DO ispin = 1, nspins
271 CALL pw_scale(fxc_rho(ispin), oeps1)
272 END DO
273 IF (ASSOCIATED(fxc_tau)) THEN
274 DO ispin = 1, nspins
275 CALL pw_scale(fxc_tau(ispin), oeps1)
276 END DO
277 END IF
278
279 CALL timestop(handle)
280
281 END SUBROUTINE qs_fxc_fdiff
282
283! **************************************************************************************************
284!> \brief Calculates the values at the grid points in real space (r_i), of the second and third
285!> functional derivatives of the exchange-correlation energy functional.
286!> fxc_rho(r_i) = fxc[n](r_i)*n^(1)(r_i) ! Second functional derivative
287!> gxc_rho(r_i) = n^(1)(r_i)*gxc[n](r_i)*n^(1)(r_i) ! Third functional derivative
288!> \param rho0_struct Ground state density, n(r).
289!> \param rho1_struct Density used to fold the functional derivatives, n^(1)(r).
290!> \param xc_section ...
291!> \param pw_pool ...
292!> \param fxc_rho Second functional derivative with respect to the density, n(r).
293!> \param fxc_tau mGGA contribution to the second functional derivative with respect to the density.
294!> \param gxc_rho Third functional derivative with respect to the density, n(r).
295!> \param gxc_tau mGGA contribution to the third functional derivative with respect to the density.
296!> \param spinflip Flag used to activate the spin-flip noncollinear kernel and kernel derivatives.
297!> \par History
298!> * 07.2024 Created [LHS]
299! **************************************************************************************************
300 SUBROUTINE qs_fgxc_analytic(rho0_struct, rho1_struct, xc_section, pw_pool, &
301 fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip)
302
303 TYPE(qs_rho_type), POINTER :: rho0_struct, rho1_struct
304 TYPE(section_vals_type), POINTER :: xc_section
305 TYPE(pw_pool_type), POINTER :: pw_pool
306 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau, gxc_rho, gxc_tau
307 LOGICAL, INTENT(IN), OPTIONAL :: spinflip
308
309 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fgxc_analytic'
310
311 INTEGER :: handle, ispin, nspins, spindim
312 INTEGER, DIMENSION(2, 3) :: bo
313 LOGICAL :: do_sf, lsd
314 REAL(kind=dp) :: fac
315 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho0_g, rho1_g
316 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho0_r, rho1_r, tau0_r, tau1_r
317 TYPE(section_vals_type), POINTER :: xc_fun_section
318 TYPE(xc_derivative_set_type) :: deriv_set
319 TYPE(xc_rho_cflags_type) :: needs
320 TYPE(xc_rho_set_type) :: rho0_set, rho1_set
321
322 CALL timeset(routinen, handle)
323
324 ! Only rho0 and rho1 should be associated
325 cpassert(.NOT. ASSOCIATED(fxc_rho))
326 cpassert(.NOT. ASSOCIATED(fxc_tau))
327 cpassert(.NOT. ASSOCIATED(gxc_rho))
328 cpassert(.NOT. ASSOCIATED(gxc_tau))
329 cpassert(ASSOCIATED(rho0_struct))
330 cpassert(ASSOCIATED(rho1_struct))
331
332 ! Initialize parameters
333 do_sf = .false.
334 IF (PRESENT(spinflip)) do_sf = spinflip
335 !
336 ! Get the values on the gridpoints of the rho0 density
337 CALL qs_rho_get(rho0_struct, rho_r=rho0_r, rho_g=rho0_g, tau_r=tau0_r)
338 nspins = SIZE(rho0_r)
339 lsd = (nspins == 2)
340 !
341 IF (do_sf) THEN
342 spindim = 1
343 ELSE
344 spindim = nspins
345 END IF
346 !
347 fac = 0._dp
348 IF (nspins == 1) THEN
349 fac = 1.0_dp
350 END IF
351
352 ! Read xc functional section and find out what the functional actually needs
353 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
354 needs = xc_functionals_get_needs(xc_fun_section, lsd, .true.)
355
356 ! Create fields for the kernel and kernel derivative
357 ALLOCATE (fxc_rho(spindim), gxc_rho(nspins))
358 DO ispin = 1, spindim
359 CALL pw_pool%create_pw(fxc_rho(ispin))
360 CALL pw_zero(fxc_rho(ispin))
361 END DO
362 DO ispin = 1, nspins
363 CALL pw_pool%create_pw(gxc_rho(ispin))
364 CALL pw_zero(gxc_rho(ispin))
365 END DO
366 ! Create fields for mGGA functionals. This implementation is not ready yet!
367 IF (needs%tau .OR. needs%tau_spin) THEN
368 IF (.NOT. ASSOCIATED(tau1_r)) &
369 cpabort("Tau-dependent functionals requires allocated kinetic energy density grid")
370 ALLOCATE (fxc_tau(spindim), gxc_tau(nspins))
371 DO ispin = 1, spindim
372 CALL pw_pool%create_pw(fxc_tau(ispin))
373 CALL pw_zero(fxc_tau(ispin))
374 END DO
375 DO ispin = 1, nspins
376 CALL pw_pool%create_pw(gxc_tau(ispin))
377 CALL pw_zero(gxc_tau(ispin))
378 END DO
379 END IF
380
381 ! Build rho0_set
382 ! calculate the arguments needed by the functionals
383 ! Needs
384 ! deriv_set xc_derivative_set_type just declared
385 ! rho0_set xc_rho_set_type just declared
386 ! rho0_r pw_type calculated by qs_rho_get
387 ! pw_pool given by the calling subroutine
388 ! xc_section given by the calling subroutine
389 ! tau0_r pw_type calculated by qs_rho_get
390 CALL xc_prep_3rd_deriv(deriv_set, rho0_set, rho0_r, pw_pool, xc_section, tau_r=tau0_r, &
391 do_sf=do_sf)
392
393 ! Build rho1_set
394 ! Get the values on the gridpoints of the rho1 density
395 CALL qs_rho_get(rho1_struct, rho_r=rho1_r, rho_g=rho1_g, tau_r=tau1_r)
396 bo = rho1_r(1)%pw_grid%bounds_local
397 ! create the place where to store the argument for the functionals
398 ! Needs
399 ! rho1_set xc_rho_set_type just declared
400 ! bo 2x3 integer matrix should have bounds_local or rho1_r
401 CALL xc_rho_set_create(rho1_set, bo, &
402 rho_cutoff=section_get_rval(xc_section, "DENSITY_CUTOFF"), &
403 drho_cutoff=section_get_rval(xc_section, "GRADIENT_CUTOFF"), &
404 tau_cutoff=section_get_rval(xc_section, "TAU_CUTOFF"))
405 ! calculate the arguments needed by the functionals
406 ! Needs
407 ! rho1_set object created by xc_rho_set_create
408 ! rho1_r,rho1_g,tau1_r pw_type values of rho1 in real space grid
409 ! needs xc_rho_cflags_type defined through xc_functionals_get_needs
410 ! pw_pool Given by the calling subroutine
411 CALL xc_rho_set_update(rho1_set, rho1_r, rho1_g, tau1_r, needs, &
412 section_get_ival(xc_section, "XC_GRID%XC_DERIV"), &
413 section_get_ival(xc_section, "XC_GRID%XC_SMOOTH_RHO"), &
414 pw_pool, spinflip=do_sf)
415
416 ! Calculate exchange correlation kernel
417 ! Needs
418 ! fxc_rho, fxc_tau pw_type not associated
419 ! deriv_set created and defined by xc_prep_3rd_deriv
420 ! rho0_set xc_rho_set_type build by xc_prep_3rd_deriv
421 ! rho1_set xc_rho_set_type build by xc_rho_set_create/update
422 ! pw_pool needs to be given by the calling subroutine
423 ! xc_section needs to be given by the calling subroutine
424 CALL xc_calc_2nd_deriv_analytical(fxc_rho, fxc_tau, deriv_set, rho0_set, rho1_set, pw_pool, &
425 xc_section, .false., spinflip=do_sf, tddfpt_fac=fac)
426 ! Calculate exchange correlation kernel derivative
427 CALL xc_calc_3rd_deriv_analytical(gxc_rho, gxc_tau, deriv_set, rho0_set, rho1_set, pw_pool, &
428 xc_section, spinflip=do_sf)
429
430 CALL xc_dset_release(deriv_set)
431 CALL xc_rho_set_release(rho0_set)
432 CALL xc_rho_set_release(rho1_set)
433
434 CALL timestop(handle)
435
436 END SUBROUTINE qs_fgxc_analytic
437
438! **************************************************************************************************
439!> \brief ...
440!> \param ks_env ...
441!> \param rho0_struct ...
442!> \param rho1_struct ...
443!> \param xc_section ...
444!> \param accuracy ...
445!> \param epsrho ...
446!> \param is_triplet ...
447!> \param fxc_rho ...
448!> \param fxc_tau ...
449!> \param gxc_rho ...
450!> \param gxc_tau ...
451!> \param spinflip ...
452! **************************************************************************************************
453 SUBROUTINE qs_fgxc_gdiff(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, epsrho, &
454 is_triplet, fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip)
455
456 TYPE(qs_ks_env_type), POINTER :: ks_env
457 TYPE(qs_rho_type), POINTER :: rho0_struct, rho1_struct
458 TYPE(section_vals_type), POINTER :: xc_section
459 INTEGER, INTENT(IN) :: accuracy
460 REAL(kind=dp), INTENT(IN) :: epsrho
461 LOGICAL, INTENT(IN) :: is_triplet
462 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau, gxc_rho, gxc_tau
463 LOGICAL, OPTIONAL :: spinflip
464
465 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fgxc_gdiff'
466
467 INTEGER :: handle, ispin, istep, nspins, nstep
468 LOGICAL :: do_sf
469 REAL(kind=dp) :: alpha, beta, exc, oeps1
470 REAL(kind=dp), DIMENSION(-4:4) :: ak
471 TYPE(dft_control_type), POINTER :: dft_control
472 TYPE(pw_env_type), POINTER :: pw_env
473 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
474 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, tau1_r, v_tau_rspace, vxc00, &
475 vxc00b
476 TYPE(qs_rho_type), POINTER :: rhoin
477
478 CALL timeset(routinen, handle)
479
480 cpassert(.NOT. ASSOCIATED(fxc_rho))
481 cpassert(.NOT. ASSOCIATED(fxc_tau))
482 cpassert(.NOT. ASSOCIATED(gxc_rho))
483 cpassert(.NOT. ASSOCIATED(gxc_tau))
484 cpassert(ASSOCIATED(rho0_struct))
485 cpassert(ASSOCIATED(rho1_struct))
486
487 do_sf = .false.
488 IF (PRESENT(spinflip)) do_sf = spinflip
489
490 ak = 0.0_dp
491 SELECT CASE (accuracy)
492 CASE (:4)
493 nstep = 2
494 ak(-2:2) = (/1.0_dp, -8.0_dp, 0.0_dp, 8.0_dp, -1.0_dp/)/12.0_dp
495 CASE (5:7)
496 nstep = 3
497 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
498 CASE (8:)
499 nstep = 4
500 ak(-4:4) = (/1.0_dp, -32.0_dp/3.0_dp, 56.0_dp, -224.0_dp, 0.0_dp, &
501 224.0_dp, -56.0_dp, 32.0_dp/3.0_dp, -1.0_dp/)/280.0_dp
502 END SELECT
503
504 CALL get_ks_env(ks_env, dft_control=dft_control, pw_env=pw_env)
505 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
506
507 nspins = dft_control%nspins
508 exc = 0.0_dp
509
510 IF (do_sf) THEN
511 CALL qs_rho_get(rho1_struct, rho_r=rho1_r, tau_r=tau1_r)
512 CALL qs_fxc_analytic(rho0_struct, rho1_r, tau1_r, xc_section, &
513 auxbas_pw_pool, is_triplet, fxc_rho, fxc_tau, spinflip=do_sf)
514 ELSE
515 CALL qs_fxc_fdiff(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, is_triplet, &
516 fxc_rho, fxc_tau)
517 END IF
518
519 DO istep = -nstep, nstep
520
521 IF (ak(istep) /= 0.0_dp) THEN
522 alpha = 1.0_dp
523 beta = real(istep, kind=dp)*epsrho
524 NULLIFY (rhoin)
525 ALLOCATE (rhoin)
526 CALL qs_rho_create(rhoin)
527 NULLIFY (vxc00, vxc00b, v_tau_rspace)
528 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, nspins)
529 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, beta)
530 IF (do_sf) THEN
531 ! variation in alpha density
532 CALL qs_fxc_analytic(rhoin, rho1_r, tau1_r, &
533 xc_section, auxbas_pw_pool, is_triplet, &
534 vxc00, v_tau_rspace, spinflip=do_sf)
535 ! variation in beta density
536 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, nspins)
537 CALL qs_rho_scale_and_add_b(rhoin, rho1_struct, alpha, beta)
538 CALL qs_fxc_analytic(rhoin, rho1_r, tau1_r, &
539 xc_section, auxbas_pw_pool, is_triplet, &
540 vxc00b, v_tau_rspace, spinflip=do_sf)
541 ELSE
542 CALL qs_fxc_fdiff(ks_env=ks_env, rho0_struct=rhoin, rho1_struct=rho1_struct, &
543 xc_section=xc_section, accuracy=accuracy, is_triplet=is_triplet, &
544 fxc_rho=vxc00, fxc_tau=v_tau_rspace)
545 END IF
546 CALL qs_rho_release(rhoin)
547 DEALLOCATE (rhoin)
548 IF (.NOT. ASSOCIATED(gxc_rho)) THEN
549 ALLOCATE (gxc_rho(nspins))
550 DO ispin = 1, nspins
551 CALL auxbas_pw_pool%create_pw(gxc_rho(ispin))
552 CALL pw_zero(gxc_rho(ispin))
553 END DO
554 END IF
555 IF (do_sf) THEN
556 CALL pw_axpy(vxc00(1), gxc_rho(1), ak(istep))
557 CALL pw_axpy(vxc00b(1), gxc_rho(2), ak(istep))
558 ELSE
559 DO ispin = 1, nspins
560 CALL pw_axpy(vxc00(ispin), gxc_rho(ispin), ak(istep))
561 END DO
562 END IF
563 DO ispin = 1, SIZE(vxc00)
564 CALL auxbas_pw_pool%give_back_pw(vxc00(ispin))
565 END DO
566 DEALLOCATE (vxc00)
567 IF (ASSOCIATED(vxc00b)) THEN
568 CALL auxbas_pw_pool%give_back_pw(vxc00b(1))
569 DEALLOCATE (vxc00b)
570 END IF
571 IF (ASSOCIATED(v_tau_rspace)) THEN
572 IF (.NOT. ASSOCIATED(gxc_tau)) THEN
573 ALLOCATE (gxc_tau(nspins))
574 DO ispin = 1, nspins
575 CALL auxbas_pw_pool%create_pw(gxc_tau(ispin))
576 CALL pw_zero(gxc_tau(ispin))
577 END DO
578 END IF
579 DO ispin = 1, nspins
580 CALL pw_axpy(v_tau_rspace(ispin), gxc_tau(ispin), ak(istep))
581 END DO
582 DO ispin = 1, SIZE(v_tau_rspace)
583 CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
584 END DO
585 DEALLOCATE (v_tau_rspace)
586 END IF
587 END IF
588
589 END DO
590
591 oeps1 = 1.0_dp/epsrho
592 DO ispin = 1, nspins
593 CALL pw_scale(gxc_rho(ispin), oeps1)
594 END DO
595 IF (ASSOCIATED(gxc_tau)) THEN
596 DO ispin = 1, nspins
597 CALL pw_scale(gxc_tau(ispin), oeps1)
598 END DO
599 END IF
600
601 CALL timestop(handle)
602
603 END SUBROUTINE qs_fgxc_gdiff
604
605! **************************************************************************************************
606!> \brief ...
607!> \param ks_env ...
608!> \param rho0_struct ...
609!> \param rho1_struct ...
610!> \param xc_section ...
611!> \param accuracy ...
612!> \param is_triplet ...
613!> \param fxc_rho ...
614!> \param fxc_tau ...
615!> \param gxc_rho ...
616!> \param gxc_tau ...
617! **************************************************************************************************
618 SUBROUTINE qs_fgxc_create(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, is_triplet, &
619 fxc_rho, fxc_tau, gxc_rho, gxc_tau)
620
621 TYPE(qs_ks_env_type), POINTER :: ks_env
622 TYPE(qs_rho_type), POINTER :: rho0_struct, rho1_struct
623 TYPE(section_vals_type), POINTER :: xc_section
624 INTEGER, INTENT(IN) :: accuracy
625 LOGICAL, INTENT(IN) :: is_triplet
626 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau, gxc_rho, gxc_tau
627
628 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fgxc_create'
629 REAL(kind=dp), PARAMETER :: epsrho = 5.e-4_dp
630
631 INTEGER :: handle, ispin, istep, nspins, nstep
632 REAL(kind=dp) :: alpha, beta, exc, oeps1, oeps2
633 REAL(kind=dp), DIMENSION(-4:4) :: ak, bl
634 TYPE(dft_control_type), POINTER :: dft_control
635 TYPE(pw_env_type), POINTER :: pw_env
636 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
637 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_tau_rspace, vxc00
638 TYPE(qs_rho_type), POINTER :: rhoin
639
640 CALL timeset(routinen, handle)
641
642 cpassert(.NOT. ASSOCIATED(fxc_rho))
643 cpassert(.NOT. ASSOCIATED(fxc_tau))
644 cpassert(.NOT. ASSOCIATED(gxc_rho))
645 cpassert(.NOT. ASSOCIATED(gxc_tau))
646 cpassert(ASSOCIATED(rho0_struct))
647 cpassert(ASSOCIATED(rho1_struct))
648
649 ak = 0.0_dp
650 bl = 0.0_dp
651 SELECT CASE (accuracy)
652 CASE (:4)
653 nstep = 2
654 ak(-2:2) = (/1.0_dp, -8.0_dp, 0.0_dp, 8.0_dp, -1.0_dp/)/12.0_dp
655 bl(-2:2) = (/-1.0_dp, 16.0_dp, -30.0_dp, 16.0_dp, -1.0_dp/)/12.0_dp
656 CASE (5:7)
657 nstep = 3
658 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
659 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
660 CASE (8:)
661 nstep = 4
662 ak(-4:4) = (/1.0_dp, -32.0_dp/3.0_dp, 56.0_dp, -224.0_dp, 0.0_dp, &
663 224.0_dp, -56.0_dp, 32.0_dp/3.0_dp, -1.0_dp/)/280.0_dp
664 bl(-4:4) = (/-1.0_dp, 128.0_dp/9.0_dp, -112.0_dp, 896.0_dp, -14350.0_dp/9.0_dp, &
665 896.0_dp, -112.0_dp, 128.0_dp/9.0_dp, -1.0_dp/)/560.0_dp
666 END SELECT
667
668 CALL get_ks_env(ks_env, dft_control=dft_control, pw_env=pw_env)
669 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
670
671 nspins = dft_control%nspins
672 exc = 0.0_dp
673
674 DO istep = -nstep, nstep
675
676 alpha = 1.0_dp
677 beta = real(istep, kind=dp)*epsrho
678 NULLIFY (rhoin)
679 ALLOCATE (rhoin)
680 CALL qs_rho_create(rhoin)
681 NULLIFY (vxc00, v_tau_rspace)
682 IF (is_triplet) THEN
683 cpassert(nspins == 1)
684 ! rhoin = (0.5 rho0, 0.5 rho0)
685 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, 2)
686 ! rhoin = (0.5 rho0 + 0.5 rho1, 0.5 rho0)
687 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, 0.5_dp*beta)
688 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rhoin, xc_section=xc_section, &
689 vxc_rho=vxc00, vxc_tau=v_tau_rspace, exc=exc, just_energy=.false.)
690 CALL pw_axpy(vxc00(2), vxc00(1), -1.0_dp)
691 ELSE
692 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, nspins)
693 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, beta)
694 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rhoin, xc_section=xc_section, &
695 vxc_rho=vxc00, vxc_tau=v_tau_rspace, exc=exc, just_energy=.false.)
696 END IF
697 CALL qs_rho_release(rhoin)
698 DEALLOCATE (rhoin)
699 IF (.NOT. ASSOCIATED(fxc_rho)) THEN
700 ALLOCATE (fxc_rho(nspins))
701 DO ispin = 1, nspins
702 CALL auxbas_pw_pool%create_pw(fxc_rho(ispin))
703 CALL pw_zero(fxc_rho(ispin))
704 END DO
705 END IF
706 IF (.NOT. ASSOCIATED(gxc_rho)) THEN
707 ALLOCATE (gxc_rho(nspins))
708 DO ispin = 1, nspins
709 CALL auxbas_pw_pool%create_pw(gxc_rho(ispin))
710 CALL pw_zero(gxc_rho(ispin))
711 END DO
712 END IF
713 cpassert(.NOT. ASSOCIATED(v_tau_rspace))
714 DO ispin = 1, nspins
715 IF (ak(istep) /= 0.0_dp) THEN
716 CALL pw_axpy(vxc00(ispin), fxc_rho(ispin), ak(istep))
717 END IF
718 IF (bl(istep) /= 0.0_dp) THEN
719 CALL pw_axpy(vxc00(ispin), gxc_rho(ispin), bl(istep))
720 END IF
721 END DO
722 DO ispin = 1, SIZE(vxc00)
723 CALL auxbas_pw_pool%give_back_pw(vxc00(ispin))
724 END DO
725 DEALLOCATE (vxc00)
726
727 END DO
728
729 oeps1 = 1.0_dp/epsrho
730 oeps2 = 1.0_dp/(epsrho**2)
731 DO ispin = 1, nspins
732 CALL pw_scale(fxc_rho(ispin), oeps1)
733 CALL pw_scale(gxc_rho(ispin), oeps2)
734 END DO
735
736 CALL timestop(handle)
737
738 END SUBROUTINE qs_fgxc_create
739
740! **************************************************************************************************
741!> \brief ...
742!> \param ks_env ...
743!> \param fxc_rho ...
744!> \param fxc_tau ...
745!> \param gxc_rho ...
746!> \param gxc_tau ...
747! **************************************************************************************************
748 SUBROUTINE qs_fgxc_release(ks_env, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
749
750 TYPE(qs_ks_env_type), POINTER :: ks_env
751 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau, gxc_rho, gxc_tau
752
753 INTEGER :: ispin
754 TYPE(pw_env_type), POINTER :: pw_env
755 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
756
757 CALL get_ks_env(ks_env, pw_env=pw_env)
758 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
759
760 IF (ASSOCIATED(fxc_rho)) THEN
761 DO ispin = 1, SIZE(fxc_rho)
762 CALL auxbas_pw_pool%give_back_pw(fxc_rho(ispin))
763 END DO
764 DEALLOCATE (fxc_rho)
765 END IF
766 IF (ASSOCIATED(fxc_tau)) THEN
767 DO ispin = 1, SIZE(fxc_tau)
768 CALL auxbas_pw_pool%give_back_pw(fxc_tau(ispin))
769 END DO
770 DEALLOCATE (fxc_tau)
771 END IF
772 IF (ASSOCIATED(gxc_rho)) THEN
773 DO ispin = 1, SIZE(gxc_rho)
774 CALL auxbas_pw_pool%give_back_pw(gxc_rho(ispin))
775 END DO
776 DEALLOCATE (gxc_rho)
777 END IF
778 IF (ASSOCIATED(gxc_tau)) THEN
779 DO ispin = 1, SIZE(gxc_tau)
780 CALL auxbas_pw_pool%give_back_pw(gxc_tau(ispin))
781 END DO
782 DEALLOCATE (gxc_tau)
783 END IF
784
785 END SUBROUTINE qs_fgxc_release
786
787END 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:51
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:948
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:980
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_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:620
qs_fxc::qs_fgxc_gdiff
subroutine, public qs_fgxc_gdiff(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, epsrho, is_triplet, fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip)
...
Definition qs_fxc.F:455
qs_fxc::qs_fgxc_release
subroutine, public qs_fgxc_release(ks_env, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
...
Definition qs_fxc.F:749
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:161
qs_fxc::qs_fgxc_analytic
subroutine, public qs_fgxc_analytic(rho0_struct, rho1_struct, xc_section, 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:302
qs_fxc::qs_fxc_analytic
subroutine, public qs_fxc_analytic(rho0, rho1_r, tau1_r, xc_section, auxbas_pw_pool, is_triplet, v_xc, v_xc_tau, spinflip)
...
Definition qs_fxc.F:94
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, 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_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, 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:336
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:1069
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:775
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:1186
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)
calculates and allocates the xc potential, already reducing it to the dependence on rho and the one o...
Definition qs_vxc.F:98
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:142
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:600
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_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:2650
xc::xc_prep_3rd_deriv
subroutine, public xc_prep_3rd_deriv(deriv_set, rho_set, rho_r, pw_pool, xc_section, tau_r, do_sf)
Prepare deriv_set for the calculation of the 3rd derivatives of the density functional....
Definition xc.F:6187
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, 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:1532
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:5328
xc::xc_prep_2nd_deriv
subroutine, public xc_prep_2nd_deriv(deriv_set, rho_set, rho_r, pw_pool, xc_section, tau_r)
Prepare objects for the calculation of the 2nd derivatives of the density functional....
Definition xc.F:6131
cp_control_types::dft_control_type
Definition cp_control_types.F:602
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