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xc_xalpha.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Calculate the local exchange functional
10!> \note
11!> Order of derivatives is: LDA 0; 1; 2; 3;
12!> LSD 0; a b; aa bb; aaa bbb;
13!> \par History
14!> JGH (26.02.2003) : OpenMP enabled
15!> fawzi (04.2004) : adapted to the new xc interface
16!> MG (01.2007) : added scaling
17!> \author JGH (17.02.2002)
18! **************************************************************************************************
19MODULE xc_xalpha
20 USE cp_array_utils, ONLY: cp_3d_r_cp_type
21 USE input_section_types, ONLY: section_vals_type,&
22 section_vals_val_get
23 USE kinds, ONLY: dp
24 USE pw_types, ONLY: pw_r3d_rs_type
25 USE xc_derivative_desc, ONLY: deriv_rho,&
26 deriv_rhoa,&
27 deriv_rhob
28 USE xc_derivative_set_types, ONLY: xc_derivative_set_type,&
29 xc_dset_get_derivative
30 USE xc_derivative_types, ONLY: xc_derivative_get,&
31 xc_derivative_type
32 USE xc_functionals_utilities, ONLY: set_util
33 USE xc_rho_cflags_types, ONLY: xc_rho_cflags_type
34 USE xc_rho_set_types, ONLY: xc_rho_set_get,&
35 xc_rho_set_type
36#include "../base/base_uses.f90"
37
38 IMPLICIT NONE
39
40 PRIVATE
41
42! *** Global parameters ***
43
44 REAL(KIND=dp), PARAMETER :: pi = 3.14159265358979323846264338_dp
45 REAL(KIND=dp), PARAMETER :: f13 = 1.0_dp/3.0_dp, &
46 f23 = 2.0_dp*f13, &
47 f43 = 4.0_dp*f13
48
49 PUBLIC :: xalpha_info, xalpha_lda_eval, xalpha_lsd_eval, xalpha_fxc_eval
50
51 REAL(KIND=dp) :: xparam, flda, flsd
52 REAL(KIND=dp) :: eps_rho
53 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_xalpha'
54
55CONTAINS
56
57! **************************************************************************************************
58!> \brief ...
59!> \param cutoff ...
60!> \param xalpha ...
61! **************************************************************************************************
62 SUBROUTINE xalpha_init(cutoff, xalpha)
63
64 REAL(KIND=dp), INTENT(IN) :: cutoff
65 REAL(KIND=dp), INTENT(IN), OPTIONAL :: xalpha
66
67 eps_rho = cutoff
68 CALL set_util(cutoff)
69 IF (PRESENT(xalpha)) THEN
70 xparam = xalpha
71 ELSE
72 xparam = 2.0_dp/3.0_dp
73 END IF
74
75 flda = -9.0_dp/8.0_dp*xparam*(3.0_dp/pi)**f13
76 flsd = flda*2.0_dp**f13
77
78 END SUBROUTINE xalpha_init
79
80! **************************************************************************************************
81!> \brief ...
82!> \param lsd ...
83!> \param reference ...
84!> \param shortform ...
85!> \param needs ...
86!> \param max_deriv ...
87!> \param xa_parameter ...
88!> \param scaling ...
89! **************************************************************************************************
90 SUBROUTINE xalpha_info(lsd, reference, shortform, needs, max_deriv, &
91 xa_parameter, scaling)
92 LOGICAL, INTENT(in) :: lsd
93 CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
94 TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
95 INTEGER, INTENT(out), OPTIONAL :: max_deriv
96 REAL(kind=dp), INTENT(in), OPTIONAL :: xa_parameter, scaling
97
98 REAL(kind=dp) :: my_scaling, my_xparam
99
100 my_xparam = 2.0_dp/3.0_dp
101 IF (PRESENT(xa_parameter)) my_xparam = xa_parameter
102 my_scaling = 1.0_dp
103 IF (PRESENT(scaling)) my_scaling = scaling
104
105 IF (PRESENT(reference)) THEN
106 IF (my_scaling /= 1._dp) THEN
107 WRITE (reference, '(A,F8.4,A,F8.4)') &
108 "Dirac/Slater local exchange; parameter=", my_xparam, " scaling=", my_scaling
109 ELSE
110 WRITE (reference, '(A,F8.4)') &
111 "Dirac/Slater local exchange; parameter=", my_xparam
112 END IF
113 IF (.NOT. lsd) THEN
114 IF (len_trim(reference) + 6 < len(reference)) THEN
115 reference(len_trim(reference):len_trim(reference) + 6) = ' {LDA}'
116 END IF
117 END IF
118 END IF
119 IF (PRESENT(shortform)) THEN
120 IF (my_scaling /= 1._dp) THEN
121 WRITE (shortform, '(A,F8.4,F8.4)') "Dirac/Slater exchange", my_xparam, my_scaling
122 ELSE
123 WRITE (shortform, '(A,F8.4)') "Dirac/Slater exchange", my_xparam
124 END IF
125 IF (.NOT. lsd) THEN
126 IF (len_trim(shortform) + 6 < len(shortform)) THEN
127 shortform(len_trim(shortform):len_trim(shortform) + 6) = ' {LDA}'
128 END IF
129 END IF
130 END IF
131 IF (PRESENT(needs)) THEN
132 IF (lsd) THEN
133 needs%rho_spin = .true.
134 needs%rho_spin_1_3 = .true.
135 ELSE
136 needs%rho = .true.
137 needs%rho_1_3 = .true.
138 END IF
139 END IF
140 IF (PRESENT(max_deriv)) max_deriv = 3
141
142 END SUBROUTINE xalpha_info
143
144! **************************************************************************************************
145!> \brief ...
146!> \param rho_set ...
147!> \param deriv_set ...
148!> \param order ...
149!> \param xa_params ...
150!> \param xa_parameter ...
151! **************************************************************************************************
152 SUBROUTINE xalpha_lda_eval(rho_set, deriv_set, order, xa_params, xa_parameter)
153 TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
154 TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
155 INTEGER, INTENT(in) :: order
156 TYPE(section_vals_type), POINTER :: xa_params
157 REAL(kind=dp), INTENT(in), OPTIONAL :: xa_parameter
158
159 CHARACTER(len=*), PARAMETER :: routinen = 'xalpha_lda_eval'
160
161 INTEGER :: handle, npoints
162 INTEGER, DIMENSION(2, 3) :: bo
163 REAL(kind=dp) :: epsilon_rho, sx
164 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), &
165 POINTER :: e_0, e_rho, e_rho_rho, e_rho_rho_rho, &
166 r13, rho
167 TYPE(xc_derivative_type), POINTER :: deriv
168
169 CALL timeset(routinen, handle)
170
171 CALL section_vals_val_get(xa_params, "scale_x", r_val=sx)
172
173 CALL xc_rho_set_get(rho_set, rho_1_3=r13, rho=rho, &
174 local_bounds=bo, rho_cutoff=epsilon_rho)
175 npoints = (bo(2, 1) - bo(1, 1) + 1)*(bo(2, 2) - bo(1, 2) + 1)*(bo(2, 3) - bo(1, 3) + 1)
176 CALL xalpha_init(epsilon_rho, xa_parameter)
177
178 IF (order >= 0) THEN
179 deriv => xc_dset_get_derivative(deriv_set, [INTEGER::], &
180 allocate_deriv=.true.)
181 CALL xc_derivative_get(deriv, deriv_data=e_0)
182
183 CALL xalpha_lda_0(npoints, rho, r13, e_0, sx)
184
185 END IF
186 IF (order >= 1 .OR. order == -1) THEN
187 deriv => xc_dset_get_derivative(deriv_set, [deriv_rho], &
188 allocate_deriv=.true.)
189 CALL xc_derivative_get(deriv, deriv_data=e_rho)
190
191 CALL xalpha_lda_1(npoints, rho, r13, e_rho, sx)
192 END IF
193 IF (order >= 2 .OR. order == -2) THEN
194 deriv => xc_dset_get_derivative(deriv_set, [deriv_rho, deriv_rho], &
195 allocate_deriv=.true.)
196 CALL xc_derivative_get(deriv, deriv_data=e_rho_rho)
197
198 CALL xalpha_lda_2(npoints, rho, r13, e_rho_rho, sx)
199 END IF
200 IF (order >= 3 .OR. order == -3) THEN
201 deriv => xc_dset_get_derivative(deriv_set, [deriv_rho, deriv_rho, deriv_rho], &
202 allocate_deriv=.true.)
203 CALL xc_derivative_get(deriv, deriv_data=e_rho_rho_rho)
204
205 CALL xalpha_lda_3(npoints, rho, r13, e_rho_rho_rho, sx)
206 END IF
207 IF (order > 3 .OR. order < -3) THEN
208 cpabort("derivatives bigger than 3 not implemented")
209 END IF
210 CALL timestop(handle)
211
212 END SUBROUTINE xalpha_lda_eval
213
214! **************************************************************************************************
215!> \brief ...
216!> \param rho_set ...
217!> \param deriv_set ...
218!> \param order ...
219!> \param xa_params ...
220!> \param xa_parameter ...
221! **************************************************************************************************
222 SUBROUTINE xalpha_lsd_eval(rho_set, deriv_set, order, xa_params, xa_parameter)
223 TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
224 TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
225 INTEGER, INTENT(in) :: order
226 TYPE(section_vals_type), POINTER :: xa_params
227 REAL(kind=dp), INTENT(in), OPTIONAL :: xa_parameter
228
229 CHARACTER(len=*), PARAMETER :: routinen = 'xalpha_lsd_eval'
230 INTEGER, DIMENSION(2), PARAMETER :: rho_spin_name = [deriv_rhoa, deriv_rhob]
231
232 INTEGER :: handle, i, ispin, npoints
233 INTEGER, DIMENSION(2, 3) :: bo
234 REAL(kind=dp) :: epsilon_rho, sx
235 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), &
236 POINTER :: e_0, e_rho, e_rho_rho, e_rho_rho_rho
237 TYPE(cp_3d_r_cp_type), DIMENSION(2) :: rho, rho_1_3
238 TYPE(xc_derivative_type), POINTER :: deriv
239
240 CALL timeset(routinen, handle)
241 NULLIFY (deriv)
242 DO i = 1, 2
243 NULLIFY (rho(i)%array, rho_1_3(i)%array)
244 END DO
245
246 CALL section_vals_val_get(xa_params, "scale_x", r_val=sx)
247
248 CALL xc_rho_set_get(rho_set, rhoa_1_3=rho_1_3(1)%array, &
249 rhob_1_3=rho_1_3(2)%array, rhoa=rho(1)%array, &
250 rhob=rho(2)%array, rho_cutoff=epsilon_rho, &
251 local_bounds=bo)
252 npoints = (bo(2, 1) - bo(1, 1) + 1)*(bo(2, 2) - bo(1, 2) + 1)*(bo(2, 3) - bo(1, 3) + 1)
253 CALL xalpha_init(epsilon_rho, xa_parameter)
254
255 DO ispin = 1, 2
256 IF (order >= 0) THEN
257 deriv => xc_dset_get_derivative(deriv_set, [INTEGER::], &
258 allocate_deriv=.true.)
259 CALL xc_derivative_get(deriv, deriv_data=e_0)
260
261 CALL xalpha_lsd_0(npoints, rho(ispin)%array, rho_1_3(ispin)%array, &
262 e_0, sx)
263 END IF
264 IF (order >= 1 .OR. order == -1) THEN
265 deriv => xc_dset_get_derivative(deriv_set, [rho_spin_name(ispin)], &
266 allocate_deriv=.true.)
267 CALL xc_derivative_get(deriv, deriv_data=e_rho)
268
269 CALL xalpha_lsd_1(npoints, rho(ispin)%array, rho_1_3(ispin)%array, &
270 e_rho, sx)
271 END IF
272 IF (order >= 2 .OR. order == -2) THEN
273 deriv => xc_dset_get_derivative(deriv_set, [rho_spin_name(ispin), &
274 rho_spin_name(ispin)], allocate_deriv=.true.)
275 CALL xc_derivative_get(deriv, deriv_data=e_rho_rho)
276
277 CALL xalpha_lsd_2(npoints, rho(ispin)%array, rho_1_3(ispin)%array, &
278 e_rho_rho, sx)
279 END IF
280 IF (order >= 3 .OR. order == -3) THEN
281 deriv => xc_dset_get_derivative(deriv_set, [rho_spin_name(ispin), &
282 rho_spin_name(ispin), rho_spin_name(ispin)], &
283 allocate_deriv=.true.)
284 CALL xc_derivative_get(deriv, deriv_data=e_rho_rho_rho)
285
286 CALL xalpha_lsd_3(npoints, rho(ispin)%array, rho_1_3(ispin)%array, &
287 e_rho_rho_rho, sx)
288 END IF
289 IF (order > 3 .OR. order < -3) THEN
290 cpabort("derivatives bigger than 3 not implemented")
291 END IF
292 END DO
293 CALL timestop(handle)
294 END SUBROUTINE xalpha_lsd_eval
295
296! **************************************************************************************************
297!> \brief ...
298!> \param n ...
299!> \param rho ...
300!> \param r13 ...
301!> \param pot ...
302!> \param sx ...
303! **************************************************************************************************
304 SUBROUTINE xalpha_lda_0(n, rho, r13, pot, sx)
305
306 INTEGER, INTENT(IN) :: n
307 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rho, r13
308 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: pot
309 REAL(kind=dp), INTENT(IN) :: sx
310
311 INTEGER :: ip
312 REAL(kind=dp) :: f
313
314 f = sx*flda
315!$OMP PARALLEL DO PRIVATE(ip) DEFAULT(NONE) &
316!$OMP SHARED(n,rho,eps_rho,pot,f,r13)
317
318 DO ip = 1, n
319 IF (rho(ip) > eps_rho) THEN
320 pot(ip) = pot(ip) + f*r13(ip)*rho(ip)
321 END IF
322 END DO
323
324 END SUBROUTINE xalpha_lda_0
325
326! **************************************************************************************************
327!> \brief ...
328!> \param n ...
329!> \param rho ...
330!> \param r13 ...
331!> \param pot ...
332!> \param sx ...
333! **************************************************************************************************
334 SUBROUTINE xalpha_lda_1(n, rho, r13, pot, sx)
335
336 INTEGER, INTENT(IN) :: n
337 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rho, r13
338 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: pot
339 REAL(kind=dp) :: sx
340
341 INTEGER :: ip
342 REAL(kind=dp) :: f
343
344 f = f43*flda*sx
345!$OMP PARALLEL DO PRIVATE(ip) DEFAULT(NONE)&
346!$OMP SHARED(n,rho,eps_rho,pot,f,r13)
347 DO ip = 1, n
348 IF (rho(ip) > eps_rho) THEN
349 pot(ip) = pot(ip) + f*r13(ip)
350 END IF
351 END DO
352
353 END SUBROUTINE xalpha_lda_1
354
355! **************************************************************************************************
356!> \brief ...
357!> \param n ...
358!> \param rho ...
359!> \param r13 ...
360!> \param pot ...
361!> \param sx ...
362! **************************************************************************************************
363 SUBROUTINE xalpha_lda_2(n, rho, r13, pot, sx)
364
365 INTEGER, INTENT(IN) :: n
366 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rho, r13
367 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: pot
368 REAL(kind=dp) :: sx
369
370 INTEGER :: ip
371 REAL(kind=dp) :: f
372
373 f = f13*f43*flda*sx
374!$OMP PARALLEL DO PRIVATE(ip) DEFAULT(NONE)&
375!$OMP SHARED(n,rho,eps_rho,pot,f,r13)
376 DO ip = 1, n
377 IF (rho(ip) > eps_rho) THEN
378 pot(ip) = pot(ip) + f*r13(ip)/rho(ip)
379 END IF
380 END DO
381
382 END SUBROUTINE xalpha_lda_2
383
384! **************************************************************************************************
385!> \brief ...
386!> \param n ...
387!> \param rho ...
388!> \param r13 ...
389!> \param pot ...
390!> \param sx ...
391! **************************************************************************************************
392 SUBROUTINE xalpha_lda_3(n, rho, r13, pot, sx)
393
394 INTEGER, INTENT(IN) :: n
395 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rho, r13
396 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: pot
397 REAL(kind=dp) :: sx
398
399 INTEGER :: ip
400 REAL(kind=dp) :: f
401
402 f = -f23*f13*f43*flda*sx
403!$OMP PARALLEL DO PRIVATE(ip) DEFAULT(NONE)&
404!$OMP SHARED(n,rho,eps_rho,pot,f,r13)
405 DO ip = 1, n
406 IF (rho(ip) > eps_rho) THEN
407 pot(ip) = pot(ip) + f*r13(ip)/(rho(ip)*rho(ip))
408 END IF
409 END DO
410
411 END SUBROUTINE xalpha_lda_3
412
413! **************************************************************************************************
414!> \brief ...
415!> \param n ...
416!> \param rhoa ...
417!> \param r13a ...
418!> \param pot ...
419!> \param sx ...
420! **************************************************************************************************
421 SUBROUTINE xalpha_lsd_0(n, rhoa, r13a, pot, sx)
422
423 INTEGER, INTENT(IN) :: n
424 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rhoa, r13a
425 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: pot
426 REAL(kind=dp) :: sx
427
428 INTEGER :: ip
429 REAL(kind=dp) :: f
430
431! number of points in array
432
433 f = sx*flsd
434
435!$OMP PARALLEL DO PRIVATE(ip) DEFAULT(NONE)&
436!$OMP SHARED(n,rhoa,eps_rho,pot,f,r13a)
437 DO ip = 1, n
438
439 IF (rhoa(ip) > eps_rho) THEN
440 pot(ip) = pot(ip) + f*r13a(ip)*rhoa(ip)
441 END IF
442
443 END DO
444
445 END SUBROUTINE xalpha_lsd_0
446
447! **************************************************************************************************
448!> \brief ...
449!> \param n ...
450!> \param rhoa ...
451!> \param r13a ...
452!> \param pota ...
453!> \param sx ...
454! **************************************************************************************************
455 SUBROUTINE xalpha_lsd_1(n, rhoa, r13a, pota, sx)
456
457 INTEGER, INTENT(IN) :: n
458 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rhoa, r13a
459 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: pota
460 REAL(kind=dp) :: sx
461
462 INTEGER :: ip
463 REAL(kind=dp) :: f
464
465! number of points in array
466
467 f = f43*flsd*sx
468
469!$OMP PARALLEL DO PRIVATE(ip) DEFAULT(NONE)&
470!$OMP SHARED(n,rhoa,eps_rho,pota,f,r13a)
471 DO ip = 1, n
472
473 IF (rhoa(ip) > eps_rho) THEN
474 pota(ip) = pota(ip) + f*r13a(ip)
475 END IF
476
477 END DO
478
479 END SUBROUTINE xalpha_lsd_1
480
481! **************************************************************************************************
482!> \brief ...
483!> \param n ...
484!> \param rhoa ...
485!> \param r13a ...
486!> \param potaa ...
487!> \param sx ...
488! **************************************************************************************************
489 SUBROUTINE xalpha_lsd_2(n, rhoa, r13a, potaa, sx)
490
491 INTEGER, INTENT(IN) :: n
492 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rhoa, r13a
493 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: potaa
494 REAL(kind=dp) :: sx
495
496 INTEGER :: ip
497 REAL(kind=dp) :: f
498
499! number of points in array
500
501 f = f13*f43*flsd*sx
502
503!$OMP PARALLEL DO PRIVATE(ip) DEFAULT(NONE)&
504!$OMP SHARED(n,rhoa,eps_rho,potaa,f,r13a)
505 DO ip = 1, n
506
507 IF (rhoa(ip) > eps_rho) THEN
508 potaa(ip) = potaa(ip) + f*r13a(ip)/rhoa(ip)
509 END IF
510
511 END DO
512
513 END SUBROUTINE xalpha_lsd_2
514
515! **************************************************************************************************
516!> \brief ...
517!> \param n ...
518!> \param rhoa ...
519!> \param r13a ...
520!> \param potaaa ...
521!> \param sx ...
522! **************************************************************************************************
523 SUBROUTINE xalpha_lsd_3(n, rhoa, r13a, potaaa, sx)
524
525 INTEGER, INTENT(IN) :: n
526 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rhoa, r13a
527 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: potaaa
528 REAL(kind=dp) :: sx
529
530 INTEGER :: ip
531 REAL(kind=dp) :: f
532
533! number of points in array
534
535 f = -f23*f13*f43*flsd*sx
536
537!$OMP PARALLEL DO PRIVATE(ip) DEFAULT(NONE)&
538!$OMP SHARED(n,rhoa,eps_rho,potaaa,f,r13a)
539 DO ip = 1, n
540
541 IF (rhoa(ip) > eps_rho) THEN
542 potaaa(ip) = potaaa(ip) + f*r13a(ip)/(rhoa(ip)*rhoa(ip))
543 END IF
544
545 END DO
546
547 END SUBROUTINE xalpha_lsd_3
548
549! **************************************************************************************************
550!> \brief ...
551!> \param rho_a ...
552!> \param rho_b ...
553!> \param fxc_aa ...
554!> \param fxc_bb ...
555!> \param scale_x ...
556!> \param eps_rho ...
557! **************************************************************************************************
558 SUBROUTINE xalpha_fxc_eval(rho_a, rho_b, fxc_aa, fxc_bb, scale_x, eps_rho)
559 TYPE(pw_r3d_rs_type), INTENT(IN) :: rho_a, rho_b
560 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: fxc_aa, fxc_bb
561 REAL(kind=dp), INTENT(IN) :: scale_x, eps_rho
562
563 INTEGER :: i, j, k
564 INTEGER, DIMENSION(2, 3) :: bo
565 REAL(kind=dp) :: eaa, ebb, f, flda, flsd, rhoa, rhob
566
567 flda = -3.0_dp/4.0_dp*(3.0_dp/pi)**f13
568 flsd = flda*2.0_dp**f13
569 f = f13*f43*flsd*scale_x
570 bo(1:2, 1:3) = rho_a%pw_grid%bounds_local(1:2, 1:3)
571!$OMP PARALLEL DO PRIVATE(i,j,k,rhoa,rhob,eaa,ebb) DEFAULT(NONE)&
572!$OMP SHARED(bo,rho_a,rho_b,fxc_aa,fxc_bb,f,eps_rho)
573 DO k = bo(1, 3), bo(2, 3)
574 DO j = bo(1, 2), bo(2, 2)
575 DO i = bo(1, 1), bo(2, 1)
576
577 rhoa = rho_a%array(i, j, k)
578 IF (rhoa > eps_rho) THEN
579 eaa = rhoa**(-f23)
580 fxc_aa%array(i, j, k) = fxc_aa%array(i, j, k) + f*eaa
581 END IF
582 rhob = rho_b%array(i, j, k)
583 IF (rhob > eps_rho) THEN
584 ebb = rhob**(-f23)
585 fxc_bb%array(i, j, k) = fxc_bb%array(i, j, k) + f*ebb
586 END IF
587
588 END DO
589 END DO
590 END DO
591
592 END SUBROUTINE xalpha_fxc_eval
593
594END MODULE xc_xalpha
595
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
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_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
pw_types
Definition pw_types.F:24
xc_derivative_desc
Module with functions to handle derivative descriptors. derivative description are strings have the f...
Definition xc_derivative_desc.F:26
xc_derivative_desc::deriv_rhob
integer, parameter, public deriv_rhob
Definition xc_derivative_desc.F:35
xc_derivative_desc::deriv_rhoa
integer, parameter, public deriv_rhoa
Definition xc_derivative_desc.F:35
xc_derivative_desc::deriv_rho
integer, parameter, public deriv_rho
Definition xc_derivative_desc.F:35
xc_derivative_set_types
represent a group ofunctional derivatives
Definition xc_derivative_set_types.F:14
xc_derivative_set_types::xc_dset_get_derivative
type(xc_derivative_type) function, pointer, public xc_dset_get_derivative(derivative_set, description, allocate_deriv)
returns the requested xc_derivative
Definition xc_derivative_set_types.F:66
xc_derivative_types
Provides types for the management of the xc-functionals and their derivatives.
Definition xc_derivative_types.F:12
xc_derivative_types::xc_derivative_get
subroutine, public xc_derivative_get(deriv, split_desc, order, deriv_data, accept_null_data)
returns various information on the given derivative
Definition xc_derivative_types.F:103
xc_functionals_utilities
Utility routines for the functional calculations.
Definition xc_functionals_utilities.F:15
xc_functionals_utilities::set_util
subroutine, public set_util(cutoff)
...
Definition xc_functionals_utilities.F:54
xc_rho_cflags_types
contains the structure
Definition xc_rho_cflags_types.F:14
xc_rho_set_types
contains the structure
Definition xc_rho_set_types.F:14
xc_rho_set_types::xc_rho_set_get
subroutine, public xc_rho_set_get(rho_set, can_return_null, rho, drho, norm_drho, rhoa, rhob, norm_drhoa, norm_drhob, rho_1_3, rhoa_1_3, rhob_1_3, laplace_rho, laplace_rhoa, laplace_rhob, drhoa, drhob, rho_cutoff, drho_cutoff, tau_cutoff, tau, tau_a, tau_b, local_bounds)
returns the various attributes of rho_set
Definition xc_rho_set_types.F:281
xc_xalpha
Calculate the local exchange functional.
Definition xc_xalpha.F:19
xc_xalpha::xalpha_fxc_eval
subroutine, public xalpha_fxc_eval(rho_a, rho_b, fxc_aa, fxc_bb, scale_x, eps_rho)
...
Definition xc_xalpha.F:559
xc_xalpha::xalpha_lda_eval
subroutine, public xalpha_lda_eval(rho_set, deriv_set, order, xa_params, xa_parameter)
...
Definition xc_xalpha.F:153
xc_xalpha::xalpha_info
subroutine, public xalpha_info(lsd, reference, shortform, needs, max_deriv, xa_parameter, scaling)
...
Definition xc_xalpha.F:92
xc_xalpha::xalpha_lsd_eval
subroutine, public xalpha_lsd_eval(rho_set, deriv_set, order, xa_params, xa_parameter)
...
Definition xc_xalpha.F:223
cp_array_utils::cp_3d_r_cp_type
represent a pointer to a contiguous 3d array
Definition cp_array_utils.F:149
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
xc_derivative_set_types::xc_derivative_set_type
A derivative set contains the different derivatives of a xc-functional in form of a linked list.
Definition xc_derivative_set_types.F:49
xc_derivative_types::xc_derivative_type
represent a derivative of a functional
Definition xc_derivative_types.F:32
xc_rho_cflags_types::xc_rho_cflags_type
contains a flag for each component of xc_rho_set, so that you can use it to tell which components you...
Definition xc_rho_cflags_types.F:48
xc_rho_set_types::xc_rho_set_type
represent a density, with all the representation and data needed to perform a functional evaluation
Definition xc_rho_set_types.F:78