(git:ed6f26b)
Loading...
Searching...
No Matches
qs_fxc.F
Go to the documentation of this file.
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_vals_get_subs_vals,&
31 section_vals_type
32 USE kinds, ONLY: dp
33 USE pw_env_types, ONLY: pw_env_get,&
34 pw_env_type
35 USE pw_methods, ONLY: pw_axpy,&
36 pw_scale,&
37 pw_zero
38 USE pw_pool_types, ONLY: pw_pool_type
39 USE pw_types, ONLY: pw_c1d_gs_type,&
40 pw_r3d_rs_type
41 USE qs_ks_types, ONLY: get_ks_env,&
42 qs_ks_env_type
43 USE qs_rho_methods, ONLY: qs_rho_copy,&
44 qs_rho_scale_and_add
45 USE qs_rho_types, ONLY: qs_rho_create,&
46 qs_rho_get,&
47 qs_rho_release,&
48 qs_rho_type
49 USE qs_vxc, ONLY: qs_vxc_create
50 USE xc, ONLY: xc_calc_2nd_deriv,&
51 xc_prep_2nd_deriv
52 USE xc_derivative_set_types, ONLY: xc_derivative_set_type,&
53 xc_dset_release
54 USE xc_derivatives, ONLY: xc_functionals_get_needs
55 USE xc_rho_cflags_types, ONLY: xc_rho_cflags_type
56 USE xc_rho_set_types, ONLY: xc_rho_set_release,&
57 xc_rho_set_type
58#include "./base/base_uses.f90"
59
60 IMPLICIT NONE
61
62 PRIVATE
63
64 ! *** Public subroutines ***
65 PUBLIC :: qs_fxc_fdiff, qs_fxc_analytic, qs_fgxc_gdiff, qs_fgxc_create, qs_fgxc_release
66
67 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_fxc'
68
69! **************************************************************************************************
70
71CONTAINS
72
73! **************************************************************************************************
74!> \brief ...
75!> \param rho0 ...
76!> \param rho1_r ...
77!> \param tau1_r ...
78!> \param xc_section ...
79!> \param auxbas_pw_pool ...
80!> \param is_triplet ...
81!> \param v_xc ...
82!> \param v_xc_tau ...
83! **************************************************************************************************
84 SUBROUTINE qs_fxc_analytic(rho0, rho1_r, tau1_r, xc_section, auxbas_pw_pool, is_triplet, v_xc, v_xc_tau)
85
86 TYPE(qs_rho_type), POINTER :: rho0
87 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, tau1_r
88 TYPE(section_vals_type), POINTER :: xc_section
89 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
90 LOGICAL, INTENT(IN) :: is_triplet
91 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_xc, v_xc_tau
92
93 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_analytic'
94
95 INTEGER :: handle, nspins
96 INTEGER, DIMENSION(2, 3) :: bo
97 LOGICAL :: lsd
98 REAL(kind=dp) :: fac
99 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho0_g, rho1_g
100 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho0_r, tau0_r
101 TYPE(section_vals_type), POINTER :: xc_fun_section
102 TYPE(xc_derivative_set_type) :: deriv_set
103 TYPE(xc_rho_cflags_type) :: needs
104 TYPE(xc_rho_set_type) :: rho0_set
105
106 CALL timeset(routinen, handle)
107
108 cpassert(.NOT. ASSOCIATED(v_xc))
109 cpassert(.NOT. ASSOCIATED(v_xc_tau))
110
111 CALL qs_rho_get(rho0, rho_r=rho0_r, rho_g=rho0_g, tau_r=tau0_r)
112 nspins = SIZE(rho0_r)
113
114 lsd = (nspins == 2)
115 fac = 0._dp
116 IF (is_triplet .AND. nspins == 1) fac = -1.0_dp
117
118 NULLIFY (rho1_g)
119 bo = rho1_r(1)%pw_grid%bounds_local
120 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
121 needs = xc_functionals_get_needs(xc_fun_section, lsd, .true.)
122 ! calculate the arguments needed by the functionals
123 CALL xc_prep_2nd_deriv(deriv_set, rho0_set, rho0_r, auxbas_pw_pool, xc_section=xc_section, tau_r=tau0_r)
124 CALL xc_calc_2nd_deriv(v_xc, v_xc_tau, deriv_set, rho0_set, rho1_r, rho1_g, tau1_r, &
125 auxbas_pw_pool, xc_section=xc_section, gapw=.false., do_triplet=is_triplet)
126 CALL xc_dset_release(deriv_set)
127 CALL xc_rho_set_release(rho0_set)
128
129 CALL timestop(handle)
130
131 END SUBROUTINE qs_fxc_analytic
132
133! **************************************************************************************************
134!> \brief ...
135!> \param ks_env ...
136!> \param rho0_struct ...
137!> \param rho1_struct ...
138!> \param xc_section ...
139!> \param accuracy ...
140!> \param is_triplet ...
141!> \param fxc_rho ...
142!> \param fxc_tau ...
143! **************************************************************************************************
144 SUBROUTINE qs_fxc_fdiff(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, is_triplet, &
145 fxc_rho, fxc_tau)
146
147 TYPE(qs_ks_env_type), POINTER :: ks_env
148 TYPE(qs_rho_type), POINTER :: rho0_struct, rho1_struct
149 TYPE(section_vals_type), POINTER :: xc_section
150 INTEGER, INTENT(IN) :: accuracy
151 LOGICAL, INTENT(IN) :: is_triplet
152 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau
153
154 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fxc_fdiff'
155 REAL(kind=dp), PARAMETER :: epsrho = 5.e-4_dp
156
157 INTEGER :: handle, ispin, istep, nspins, nstep
158 REAL(kind=dp) :: alpha, beta, exc, oeps1
159 REAL(kind=dp), DIMENSION(-4:4) :: ak
160 TYPE(dft_control_type), POINTER :: dft_control
161 TYPE(pw_env_type), POINTER :: pw_env
162 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
163 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_tau_rspace, vxc00
164 TYPE(qs_rho_type), POINTER :: rhoin
165
166 CALL timeset(routinen, handle)
167
168 cpassert(.NOT. ASSOCIATED(fxc_rho))
169 cpassert(.NOT. ASSOCIATED(fxc_tau))
170 cpassert(ASSOCIATED(rho0_struct))
171 cpassert(ASSOCIATED(rho1_struct))
172
173 ak = 0.0_dp
174 SELECT CASE (accuracy)
175 CASE (:4)
176 nstep = 2
177 ak(-2:2) = (/1.0_dp, -8.0_dp, 0.0_dp, 8.0_dp, -1.0_dp/)/12.0_dp
178 CASE (5:7)
179 nstep = 3
180 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
181 CASE (8:)
182 nstep = 4
183 ak(-4:4) = (/1.0_dp, -32.0_dp/3.0_dp, 56.0_dp, -224.0_dp, 0.0_dp, &
184 224.0_dp, -56.0_dp, 32.0_dp/3.0_dp, -1.0_dp/)/280.0_dp
185 END SELECT
186
187 CALL get_ks_env(ks_env, dft_control=dft_control, pw_env=pw_env)
188 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
189
190 nspins = dft_control%nspins
191 exc = 0.0_dp
192
193 DO istep = -nstep, nstep
194
195 IF (ak(istep) /= 0.0_dp) THEN
196 alpha = 1.0_dp
197 beta = real(istep, kind=dp)*epsrho
198 NULLIFY (rhoin)
199 ALLOCATE (rhoin)
200 CALL qs_rho_create(rhoin)
201 NULLIFY (vxc00, v_tau_rspace)
202 IF (is_triplet) THEN
203 cpassert(nspins == 1)
204 ! rhoin = (0.5 rho0, 0.5 rho0)
205 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, 2)
206 ! rhoin = (0.5 rho0 + 0.5 rho1, 0.5 rho0)
207 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, 0.5_dp*beta)
208 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rhoin, xc_section=xc_section, &
209 vxc_rho=vxc00, vxc_tau=v_tau_rspace, exc=exc, just_energy=.false.)
210 CALL pw_axpy(vxc00(2), vxc00(1), -1.0_dp)
211 IF (ASSOCIATED(v_tau_rspace)) CALL pw_axpy(v_tau_rspace(2), v_tau_rspace(1), -1.0_dp)
212 ELSE
213 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, nspins)
214 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, beta)
215 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rhoin, xc_section=xc_section, &
216 vxc_rho=vxc00, vxc_tau=v_tau_rspace, exc=exc, just_energy=.false.)
217 END IF
218 CALL qs_rho_release(rhoin)
219 DEALLOCATE (rhoin)
220 IF (.NOT. ASSOCIATED(fxc_rho)) THEN
221 ALLOCATE (fxc_rho(nspins))
222 DO ispin = 1, nspins
223 CALL auxbas_pw_pool%create_pw(fxc_rho(ispin))
224 CALL pw_zero(fxc_rho(ispin))
225 END DO
226 END IF
227 DO ispin = 1, nspins
228 CALL pw_axpy(vxc00(ispin), fxc_rho(ispin), ak(istep))
229 END DO
230 DO ispin = 1, SIZE(vxc00)
231 CALL auxbas_pw_pool%give_back_pw(vxc00(ispin))
232 END DO
233 DEALLOCATE (vxc00)
234 IF (ASSOCIATED(v_tau_rspace)) THEN
235 IF (.NOT. ASSOCIATED(fxc_tau)) THEN
236 ALLOCATE (fxc_tau(nspins))
237 DO ispin = 1, nspins
238 CALL auxbas_pw_pool%create_pw(fxc_tau(ispin))
239 CALL pw_zero(fxc_tau(ispin))
240 END DO
241 END IF
242 DO ispin = 1, nspins
243 CALL pw_axpy(v_tau_rspace(ispin), fxc_tau(ispin), ak(istep))
244 END DO
245 DO ispin = 1, SIZE(v_tau_rspace)
246 CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
247 END DO
248 DEALLOCATE (v_tau_rspace)
249 END IF
250 END IF
251
252 END DO
253
254 oeps1 = 1.0_dp/epsrho
255 DO ispin = 1, nspins
256 CALL pw_scale(fxc_rho(ispin), oeps1)
257 END DO
258 IF (ASSOCIATED(fxc_tau)) THEN
259 DO ispin = 1, nspins
260 CALL pw_scale(fxc_tau(ispin), oeps1)
261 END DO
262 END IF
263
264 CALL timestop(handle)
265
266 END SUBROUTINE qs_fxc_fdiff
267
268! **************************************************************************************************
269!> \brief ...
270!> \param ks_env ...
271!> \param rho0_struct ...
272!> \param rho1_struct ...
273!> \param xc_section ...
274!> \param accuracy ...
275!> \param epsrho ...
276!> \param is_triplet ...
277!> \param fxc_rho ...
278!> \param fxc_tau ...
279!> \param gxc_rho ...
280!> \param gxc_tau ...
281! **************************************************************************************************
282 SUBROUTINE qs_fgxc_gdiff(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, epsrho, &
283 is_triplet, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
284
285 TYPE(qs_ks_env_type), POINTER :: ks_env
286 TYPE(qs_rho_type), POINTER :: rho0_struct, rho1_struct
287 TYPE(section_vals_type), POINTER :: xc_section
288 INTEGER, INTENT(IN) :: accuracy
289 REAL(kind=dp), INTENT(IN) :: epsrho
290 LOGICAL, INTENT(IN) :: is_triplet
291 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau, gxc_rho, gxc_tau
292
293 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fgxc_gdiff'
294
295 INTEGER :: handle, ispin, istep, nspins, nstep
296 REAL(kind=dp) :: alpha, beta, exc, oeps1
297 REAL(kind=dp), DIMENSION(-4:4) :: ak
298 TYPE(dft_control_type), POINTER :: dft_control
299 TYPE(pw_env_type), POINTER :: pw_env
300 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
301 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_tau_rspace, vxc00
302 TYPE(qs_rho_type), POINTER :: rhoin
303
304 CALL timeset(routinen, handle)
305
306 cpassert(.NOT. ASSOCIATED(fxc_rho))
307 cpassert(.NOT. ASSOCIATED(fxc_tau))
308 cpassert(.NOT. ASSOCIATED(gxc_rho))
309 cpassert(.NOT. ASSOCIATED(gxc_tau))
310 cpassert(ASSOCIATED(rho0_struct))
311 cpassert(ASSOCIATED(rho1_struct))
312
313 ak = 0.0_dp
314 SELECT CASE (accuracy)
315 CASE (:4)
316 nstep = 2
317 ak(-2:2) = (/1.0_dp, -8.0_dp, 0.0_dp, 8.0_dp, -1.0_dp/)/12.0_dp
318 CASE (5:7)
319 nstep = 3
320 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
321 CASE (8:)
322 nstep = 4
323 ak(-4:4) = (/1.0_dp, -32.0_dp/3.0_dp, 56.0_dp, -224.0_dp, 0.0_dp, &
324 224.0_dp, -56.0_dp, 32.0_dp/3.0_dp, -1.0_dp/)/280.0_dp
325 END SELECT
326
327 CALL get_ks_env(ks_env, dft_control=dft_control, pw_env=pw_env)
328 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
329
330 nspins = dft_control%nspins
331 exc = 0.0_dp
332
333 CALL qs_fxc_fdiff(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, is_triplet, &
334 fxc_rho, fxc_tau)
335
336 DO istep = -nstep, nstep
337
338 IF (ak(istep) /= 0.0_dp) THEN
339 alpha = 1.0_dp
340 beta = real(istep, kind=dp)*epsrho
341 NULLIFY (rhoin)
342 ALLOCATE (rhoin)
343 CALL qs_rho_create(rhoin)
344 NULLIFY (vxc00, v_tau_rspace)
345 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, nspins)
346 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, beta)
347 CALL qs_fxc_fdiff(ks_env=ks_env, rho0_struct=rhoin, rho1_struct=rho1_struct, &
348 xc_section=xc_section, accuracy=accuracy, is_triplet=is_triplet, &
349 fxc_rho=vxc00, fxc_tau=v_tau_rspace)
350 CALL qs_rho_release(rhoin)
351 DEALLOCATE (rhoin)
352 IF (.NOT. ASSOCIATED(gxc_rho)) THEN
353 ALLOCATE (gxc_rho(nspins))
354 DO ispin = 1, nspins
355 CALL auxbas_pw_pool%create_pw(gxc_rho(ispin))
356 CALL pw_zero(gxc_rho(ispin))
357 END DO
358 END IF
359 DO ispin = 1, nspins
360 CALL pw_axpy(vxc00(ispin), gxc_rho(ispin), ak(istep))
361 END DO
362 DO ispin = 1, SIZE(vxc00)
363 CALL auxbas_pw_pool%give_back_pw(vxc00(ispin))
364 END DO
365 DEALLOCATE (vxc00)
366 IF (ASSOCIATED(v_tau_rspace)) THEN
367 IF (.NOT. ASSOCIATED(gxc_tau)) THEN
368 ALLOCATE (gxc_tau(nspins))
369 DO ispin = 1, nspins
370 CALL auxbas_pw_pool%create_pw(gxc_tau(ispin))
371 CALL pw_zero(gxc_tau(ispin))
372 END DO
373 END IF
374 DO ispin = 1, nspins
375 CALL pw_axpy(v_tau_rspace(ispin), gxc_tau(ispin), ak(istep))
376 END DO
377 DO ispin = 1, SIZE(v_tau_rspace)
378 CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
379 END DO
380 DEALLOCATE (v_tau_rspace)
381 END IF
382 END IF
383
384 END DO
385
386 oeps1 = 1.0_dp/epsrho
387 DO ispin = 1, nspins
388 CALL pw_scale(gxc_rho(ispin), oeps1)
389 END DO
390 IF (ASSOCIATED(gxc_tau)) THEN
391 DO ispin = 1, nspins
392 CALL pw_scale(gxc_tau(ispin), oeps1)
393 END DO
394 END IF
395
396 CALL timestop(handle)
397
398 END SUBROUTINE qs_fgxc_gdiff
399
400! **************************************************************************************************
401!> \brief ...
402!> \param ks_env ...
403!> \param rho0_struct ...
404!> \param rho1_struct ...
405!> \param xc_section ...
406!> \param accuracy ...
407!> \param is_triplet ...
408!> \param fxc_rho ...
409!> \param fxc_tau ...
410!> \param gxc_rho ...
411!> \param gxc_tau ...
412! **************************************************************************************************
413 SUBROUTINE qs_fgxc_create(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, is_triplet, &
414 fxc_rho, fxc_tau, gxc_rho, gxc_tau)
415
416 TYPE(qs_ks_env_type), POINTER :: ks_env
417 TYPE(qs_rho_type), POINTER :: rho0_struct, rho1_struct
418 TYPE(section_vals_type), POINTER :: xc_section
419 INTEGER, INTENT(IN) :: accuracy
420 LOGICAL, INTENT(IN) :: is_triplet
421 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau, gxc_rho, gxc_tau
422
423 CHARACTER(len=*), PARAMETER :: routinen = 'qs_fgxc_create'
424 REAL(kind=dp), PARAMETER :: epsrho = 5.e-4_dp
425
426 INTEGER :: handle, ispin, istep, nspins, nstep
427 REAL(kind=dp) :: alpha, beta, exc, oeps1, oeps2
428 REAL(kind=dp), DIMENSION(-4:4) :: ak, bl
429 TYPE(dft_control_type), POINTER :: dft_control
430 TYPE(pw_env_type), POINTER :: pw_env
431 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
432 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_tau_rspace, vxc00
433 TYPE(qs_rho_type), POINTER :: rhoin
434
435 CALL timeset(routinen, handle)
436
437 cpassert(.NOT. ASSOCIATED(fxc_rho))
438 cpassert(.NOT. ASSOCIATED(fxc_tau))
439 cpassert(.NOT. ASSOCIATED(gxc_rho))
440 cpassert(.NOT. ASSOCIATED(gxc_tau))
441 cpassert(ASSOCIATED(rho0_struct))
442 cpassert(ASSOCIATED(rho1_struct))
443
444 ak = 0.0_dp
445 bl = 0.0_dp
446 SELECT CASE (accuracy)
447 CASE (:4)
448 nstep = 2
449 ak(-2:2) = (/1.0_dp, -8.0_dp, 0.0_dp, 8.0_dp, -1.0_dp/)/12.0_dp
450 bl(-2:2) = (/-1.0_dp, 16.0_dp, -30.0_dp, 16.0_dp, -1.0_dp/)/12.0_dp
451 CASE (5:7)
452 nstep = 3
453 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
454 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
455 CASE (8:)
456 nstep = 4
457 ak(-4:4) = (/1.0_dp, -32.0_dp/3.0_dp, 56.0_dp, -224.0_dp, 0.0_dp, &
458 224.0_dp, -56.0_dp, 32.0_dp/3.0_dp, -1.0_dp/)/280.0_dp
459 bl(-4:4) = (/-1.0_dp, 128.0_dp/9.0_dp, -112.0_dp, 896.0_dp, -14350.0_dp/9.0_dp, &
460 896.0_dp, -112.0_dp, 128.0_dp/9.0_dp, -1.0_dp/)/560.0_dp
461 END SELECT
462
463 CALL get_ks_env(ks_env, dft_control=dft_control, pw_env=pw_env)
464 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
465
466 nspins = dft_control%nspins
467 exc = 0.0_dp
468
469 DO istep = -nstep, nstep
470
471 alpha = 1.0_dp
472 beta = real(istep, kind=dp)*epsrho
473 NULLIFY (rhoin)
474 ALLOCATE (rhoin)
475 CALL qs_rho_create(rhoin)
476 NULLIFY (vxc00, v_tau_rspace)
477 IF (is_triplet) THEN
478 cpassert(nspins == 1)
479 ! rhoin = (0.5 rho0, 0.5 rho0)
480 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, 2)
481 ! rhoin = (0.5 rho0 + 0.5 rho1, 0.5 rho0)
482 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, 0.5_dp*beta)
483 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rhoin, xc_section=xc_section, &
484 vxc_rho=vxc00, vxc_tau=v_tau_rspace, exc=exc, just_energy=.false.)
485 CALL pw_axpy(vxc00(2), vxc00(1), -1.0_dp)
486 ELSE
487 CALL qs_rho_copy(rho0_struct, rhoin, auxbas_pw_pool, nspins)
488 CALL qs_rho_scale_and_add(rhoin, rho1_struct, alpha, beta)
489 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rhoin, xc_section=xc_section, &
490 vxc_rho=vxc00, vxc_tau=v_tau_rspace, exc=exc, just_energy=.false.)
491 END IF
492 CALL qs_rho_release(rhoin)
493 DEALLOCATE (rhoin)
494 IF (.NOT. ASSOCIATED(fxc_rho)) THEN
495 ALLOCATE (fxc_rho(nspins))
496 DO ispin = 1, nspins
497 CALL auxbas_pw_pool%create_pw(fxc_rho(ispin))
498 CALL pw_zero(fxc_rho(ispin))
499 END DO
500 END IF
501 IF (.NOT. ASSOCIATED(gxc_rho)) THEN
502 ALLOCATE (gxc_rho(nspins))
503 DO ispin = 1, nspins
504 CALL auxbas_pw_pool%create_pw(gxc_rho(ispin))
505 CALL pw_zero(gxc_rho(ispin))
506 END DO
507 END IF
508 cpassert(.NOT. ASSOCIATED(v_tau_rspace))
509 DO ispin = 1, nspins
510 IF (ak(istep) /= 0.0_dp) THEN
511 CALL pw_axpy(vxc00(ispin), fxc_rho(ispin), ak(istep))
512 END IF
513 IF (bl(istep) /= 0.0_dp) THEN
514 CALL pw_axpy(vxc00(ispin), gxc_rho(ispin), bl(istep))
515 END IF
516 END DO
517 DO ispin = 1, SIZE(vxc00)
518 CALL auxbas_pw_pool%give_back_pw(vxc00(ispin))
519 END DO
520 DEALLOCATE (vxc00)
521
522 END DO
523
524 oeps1 = 1.0_dp/epsrho
525 oeps2 = 1.0_dp/(epsrho**2)
526 DO ispin = 1, nspins
527 CALL pw_scale(fxc_rho(ispin), oeps1)
528 CALL pw_scale(gxc_rho(ispin), oeps2)
529 END DO
530
531 CALL timestop(handle)
532
533 END SUBROUTINE qs_fgxc_create
534
535! **************************************************************************************************
536!> \brief ...
537!> \param ks_env ...
538!> \param fxc_rho ...
539!> \param fxc_tau ...
540!> \param gxc_rho ...
541!> \param gxc_tau ...
542! **************************************************************************************************
543 SUBROUTINE qs_fgxc_release(ks_env, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
544
545 TYPE(qs_ks_env_type), POINTER :: ks_env
546 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau, gxc_rho, gxc_tau
547
548 INTEGER :: ispin
549 TYPE(pw_env_type), POINTER :: pw_env
550 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
551
552 CALL get_ks_env(ks_env, pw_env=pw_env)
553 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
554
555 IF (ASSOCIATED(fxc_rho)) THEN
556 DO ispin = 1, SIZE(fxc_rho)
557 CALL auxbas_pw_pool%give_back_pw(fxc_rho(ispin))
558 END DO
559 DEALLOCATE (fxc_rho)
560 END IF
561 IF (ASSOCIATED(fxc_tau)) THEN
562 DO ispin = 1, SIZE(fxc_tau)
563 CALL auxbas_pw_pool%give_back_pw(fxc_tau(ispin))
564 END DO
565 DEALLOCATE (fxc_tau)
566 END IF
567 IF (ASSOCIATED(gxc_rho)) THEN
568 DO ispin = 1, SIZE(gxc_rho)
569 CALL auxbas_pw_pool%give_back_pw(gxc_rho(ispin))
570 END DO
571 DEALLOCATE (gxc_rho)
572 END IF
573 IF (ASSOCIATED(gxc_tau)) THEN
574 DO ispin = 1, SIZE(gxc_tau)
575 CALL auxbas_pw_pool%give_back_pw(gxc_tau(ispin))
576 END DO
577 DEALLOCATE (gxc_tau)
578 END IF
579
580 END SUBROUTINE qs_fgxc_release
581
582END 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:164
pw_methods::pw_scale
Definition pw_methods.F:93
pw_methods::pw_zero
Definition pw_methods.F:82
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_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_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)
...
Definition qs_fxc.F:284
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:415
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)
...
Definition qs_fxc.F:85
qs_fxc::qs_fgxc_release
subroutine, public qs_fgxc_release(ks_env, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
...
Definition qs_fxc.F:544
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:146
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, 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:333
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_copy
subroutine, public qs_rho_copy(rho_input, rho_output, auxbas_pw_pool, mspin)
Allocate a density structure and fill it with data from an input structure SIZE(rho_input) == mspin =...
Definition qs_rho_methods.F:774
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:1068
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_release
subroutine, public xc_rho_set_release(rho_set, pw_pool)
releases the given rho_set
Definition xc_rho_set_types.F:129
xc
Exchange and Correlation functional calculations.
Definition xc.F:17
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_triplet, compute_virial, virial_xc)
Caller routine to calculate the second order potential in the direction of rho1_r.
Definition xc.F:1528
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:5373
cp_control_types::dft_control_type
Definition cp_control_types.F:570
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:136
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