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xc_xalpha.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 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 mathconstants, ONLY: pi
25 USE pw_types, ONLY: pw_r3d_rs_type
26 USE xc_derivative_desc, ONLY: deriv_rho,&
27 deriv_rhoa,&
28 deriv_rhob
29 USE xc_derivative_set_types, ONLY: xc_derivative_set_type,&
30 xc_dset_get_derivative
31 USE xc_derivative_types, ONLY: xc_derivative_get,&
32 xc_derivative_type
33 USE xc_functionals_utilities, ONLY: set_util
34 USE xc_rho_cflags_types, ONLY: xc_rho_cflags_type
35 USE xc_rho_set_types, ONLY: xc_rho_set_get,&
36 xc_rho_set_type
37#include "../base/base_uses.f90"
38
39 IMPLICIT NONE
40
41 PRIVATE
42
43! *** Global parameters ***
44 REAL(KIND=dp), PARAMETER :: f13 = 1.0_dp/3.0_dp, &
45 f23 = 2.0_dp*f13, &
46 f43 = 4.0_dp*f13
47
48 PUBLIC :: xalpha_info, xalpha_lda_eval, xalpha_lsd_eval, xalpha_fxc_eval
49
50 REAL(KIND=dp) :: xparam, flda, flsd
51 REAL(KIND=dp) :: eps_rho
52 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_xalpha'
53
54CONTAINS
55
56! **************************************************************************************************
57!> \brief ...
58!> \param cutoff ...
59!> \param xalpha ...
60! **************************************************************************************************
61 SUBROUTINE xalpha_init(cutoff, xalpha)
62
63 REAL(KIND=dp), INTENT(IN) :: cutoff
64 REAL(KIND=dp), INTENT(IN), OPTIONAL :: xalpha
65
66 eps_rho = cutoff
67 CALL set_util(cutoff)
68 IF (PRESENT(xalpha)) THEN
69 xparam = xalpha
70 ELSE
71 xparam = 2.0_dp/3.0_dp
72 END IF
73
74 flda = -9.0_dp/8.0_dp*xparam*(3.0_dp/pi)**f13
75 flsd = flda*2.0_dp**f13
76
77 END SUBROUTINE xalpha_init
78
79! **************************************************************************************************
80!> \brief ...
81!> \param lsd ...
82!> \param reference ...
83!> \param shortform ...
84!> \param needs ...
85!> \param max_deriv ...
86!> \param xa_parameter ...
87!> \param scaling ...
88! **************************************************************************************************
89 SUBROUTINE xalpha_info(lsd, reference, shortform, needs, max_deriv, &
90 xa_parameter, scaling)
91 LOGICAL, INTENT(in) :: lsd
92 CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
93 TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
94 INTEGER, INTENT(out), OPTIONAL :: max_deriv
95 REAL(kind=dp), INTENT(in), OPTIONAL :: xa_parameter, scaling
96
97 REAL(kind=dp) :: my_scaling, my_xparam
98
99 my_xparam = 2.0_dp/3.0_dp
100 IF (PRESENT(xa_parameter)) my_xparam = xa_parameter
101 my_scaling = 1.0_dp
102 IF (PRESENT(scaling)) my_scaling = scaling
103
104 IF (PRESENT(reference)) THEN
105 IF (my_scaling /= 1._dp) THEN
106 WRITE (reference, '(A,F8.4,A,F8.4)') &
107 "Dirac/Slater local exchange; parameter=", my_xparam, " scaling=", my_scaling
108 ELSE
109 WRITE (reference, '(A,F8.4)') &
110 "Dirac/Slater local exchange; parameter=", my_xparam
111 END IF
112 IF (.NOT. lsd) THEN
113 IF (len_trim(reference) + 6 < len(reference)) THEN
114 reference(len_trim(reference):len_trim(reference) + 6) = ' {LDA}'
115 END IF
116 END IF
117 END IF
118 IF (PRESENT(shortform)) THEN
119 IF (my_scaling /= 1._dp) THEN
120 WRITE (shortform, '(A,F8.4,F8.4)') "Dirac/Slater exchange", my_xparam, my_scaling
121 ELSE
122 WRITE (shortform, '(A,F8.4)') "Dirac/Slater exchange", my_xparam
123 END IF
124 IF (.NOT. lsd) THEN
125 IF (len_trim(shortform) + 6 < len(shortform)) THEN
126 shortform(len_trim(shortform):len_trim(shortform) + 6) = ' {LDA}'
127 END IF
128 END IF
129 END IF
130 IF (PRESENT(needs)) THEN
131 IF (lsd) THEN
132 needs%rho_spin = .true.
133 needs%rho_spin_1_3 = .true.
134 ELSE
135 needs%rho = .true.
136 needs%rho_1_3 = .true.
137 END IF
138 END IF
139 IF (PRESENT(max_deriv)) max_deriv = 3
140
141 END SUBROUTINE xalpha_info
142
143! **************************************************************************************************
144!> \brief ...
145!> \param rho_set ...
146!> \param deriv_set ...
147!> \param order ...
148!> \param xa_params ...
149!> \param xa_parameter ...
150! **************************************************************************************************
151 SUBROUTINE xalpha_lda_eval(rho_set, deriv_set, order, xa_params, xa_parameter)
152 TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
153 TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
154 INTEGER, INTENT(in) :: order
155 TYPE(section_vals_type), POINTER :: xa_params
156 REAL(kind=dp), INTENT(in), OPTIONAL :: xa_parameter
157
158 CHARACTER(len=*), PARAMETER :: routinen = 'xalpha_lda_eval'
159
160 INTEGER :: handle, npoints
161 INTEGER, DIMENSION(2, 3) :: bo
162 REAL(kind=dp) :: epsilon_rho, sx
163 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), &
164 POINTER :: e_0, e_rho, e_rho_rho, e_rho_rho_rho, &
165 r13, rho
166 TYPE(xc_derivative_type), POINTER :: deriv
167
168 CALL timeset(routinen, handle)
169
170 CALL section_vals_val_get(xa_params, "scale_x", r_val=sx)
171
172 CALL xc_rho_set_get(rho_set, rho_1_3=r13, rho=rho, &
173 local_bounds=bo, rho_cutoff=epsilon_rho)
174 npoints = (bo(2, 1) - bo(1, 1) + 1)*(bo(2, 2) - bo(1, 2) + 1)*(bo(2, 3) - bo(1, 3) + 1)
175 CALL xalpha_init(epsilon_rho, xa_parameter)
176
177 deriv => xc_dset_get_derivative(deriv_set, [INTEGER::], &
178 allocate_deriv=.true.)
179 CALL xc_derivative_get(deriv, deriv_data=e_0)
180
181 CALL xalpha_lda_0(npoints, rho, r13, e_0, sx)
182
183 IF (order >= 1) THEN
184 deriv => xc_dset_get_derivative(deriv_set, [deriv_rho], &
185 allocate_deriv=.true.)
186 CALL xc_derivative_get(deriv, deriv_data=e_rho)
187
188 CALL xalpha_lda_1(npoints, rho, r13, e_rho, sx)
189 END IF
190 IF (order >= 2) THEN
191 deriv => xc_dset_get_derivative(deriv_set, [deriv_rho, deriv_rho], &
192 allocate_deriv=.true.)
193 CALL xc_derivative_get(deriv, deriv_data=e_rho_rho)
194
195 CALL xalpha_lda_2(npoints, rho, r13, e_rho_rho, sx)
196 END IF
197 IF (order >= 3) THEN
198 deriv => xc_dset_get_derivative(deriv_set, [deriv_rho, deriv_rho, deriv_rho], &
199 allocate_deriv=.true.)
200 CALL xc_derivative_get(deriv, deriv_data=e_rho_rho_rho)
201
202 CALL xalpha_lda_3(npoints, rho, r13, e_rho_rho_rho, sx)
203 END IF
204 IF (order > 3) THEN
205 cpabort("derivatives bigger than 3 not implemented")
206 END IF
207 CALL timestop(handle)
208
209 END SUBROUTINE xalpha_lda_eval
210
211! **************************************************************************************************
212!> \brief ...
213!> \param rho_set ...
214!> \param deriv_set ...
215!> \param order ...
216!> \param xa_params ...
217!> \param xa_parameter ...
218! **************************************************************************************************
219 SUBROUTINE xalpha_lsd_eval(rho_set, deriv_set, order, xa_params, xa_parameter)
220 TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
221 TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
222 INTEGER, INTENT(in) :: order
223 TYPE(section_vals_type), POINTER :: xa_params
224 REAL(kind=dp), INTENT(in), OPTIONAL :: xa_parameter
225
226 CHARACTER(len=*), PARAMETER :: routinen = 'xalpha_lsd_eval'
227 INTEGER, DIMENSION(2), PARAMETER :: rho_spin_name = [deriv_rhoa, deriv_rhob]
228
229 INTEGER :: handle, i, ispin, npoints
230 INTEGER, DIMENSION(2, 3) :: bo
231 REAL(kind=dp) :: epsilon_rho, sx
232 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), &
233 POINTER :: e_0, e_rho, e_rho_rho, e_rho_rho_rho
234 TYPE(cp_3d_r_cp_type), DIMENSION(2) :: rho, rho_1_3
235 TYPE(xc_derivative_type), POINTER :: deriv
236
237 CALL timeset(routinen, handle)
238 NULLIFY (deriv)
239 DO i = 1, 2
240 NULLIFY (rho(i)%array, rho_1_3(i)%array)
241 END DO
242
243 CALL section_vals_val_get(xa_params, "scale_x", r_val=sx)
244
245 CALL xc_rho_set_get(rho_set, rhoa_1_3=rho_1_3(1)%array, &
246 rhob_1_3=rho_1_3(2)%array, rhoa=rho(1)%array, &
247 rhob=rho(2)%array, rho_cutoff=epsilon_rho, &
248 local_bounds=bo)
249 npoints = (bo(2, 1) - bo(1, 1) + 1)*(bo(2, 2) - bo(1, 2) + 1)*(bo(2, 3) - bo(1, 3) + 1)
250 CALL xalpha_init(epsilon_rho, xa_parameter)
251
252 DO ispin = 1, 2
253 deriv => xc_dset_get_derivative(deriv_set, [INTEGER::], &
254 allocate_deriv=.true.)
255 CALL xc_derivative_get(deriv, deriv_data=e_0)
256
257 CALL xalpha_lsd_0(npoints, rho(ispin)%array, rho_1_3(ispin)%array, &
258 e_0, sx)
259 IF (order >= 1) THEN
260 deriv => xc_dset_get_derivative(deriv_set, [rho_spin_name(ispin)], &
261 allocate_deriv=.true.)
262 CALL xc_derivative_get(deriv, deriv_data=e_rho)
263
264 CALL xalpha_lsd_1(npoints, rho(ispin)%array, rho_1_3(ispin)%array, &
265 e_rho, sx)
266 END IF
267 IF (order >= 2) THEN
268 deriv => xc_dset_get_derivative(deriv_set, [rho_spin_name(ispin), &
269 rho_spin_name(ispin)], allocate_deriv=.true.)
270 CALL xc_derivative_get(deriv, deriv_data=e_rho_rho)
271
272 CALL xalpha_lsd_2(npoints, rho(ispin)%array, rho_1_3(ispin)%array, &
273 e_rho_rho, sx)
274 END IF
275 IF (order >= 3) THEN
276 deriv => xc_dset_get_derivative(deriv_set, [rho_spin_name(ispin), &
277 rho_spin_name(ispin), rho_spin_name(ispin)], &
278 allocate_deriv=.true.)
279 CALL xc_derivative_get(deriv, deriv_data=e_rho_rho_rho)
280
281 CALL xalpha_lsd_3(npoints, rho(ispin)%array, rho_1_3(ispin)%array, &
282 e_rho_rho_rho, sx)
283 END IF
284 IF (order > 3) THEN
285 cpabort("derivatives bigger than 3 not implemented")
286 END IF
287 END DO
288 CALL timestop(handle)
289 END SUBROUTINE xalpha_lsd_eval
290
291! **************************************************************************************************
292!> \brief ...
293!> \param n ...
294!> \param rho ...
295!> \param r13 ...
296!> \param pot ...
297!> \param sx ...
298! **************************************************************************************************
299 SUBROUTINE xalpha_lda_0(n, rho, r13, pot, sx)
300
301 INTEGER, INTENT(IN) :: n
302 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rho, r13
303 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: pot
304 REAL(kind=dp), INTENT(IN) :: sx
305
306 INTEGER :: ip
307 REAL(kind=dp) :: f
308
309 f = sx*flda
310!$OMP PARALLEL DO PRIVATE(ip) DEFAULT(NONE) &
311!$OMP SHARED(n,rho,eps_rho,pot,f,r13)
312
313 DO ip = 1, n
314 IF (rho(ip) > eps_rho) THEN
315 pot(ip) = pot(ip) + f*r13(ip)*rho(ip)
316 END IF
317 END DO
318
319 END SUBROUTINE xalpha_lda_0
320
321! **************************************************************************************************
322!> \brief ...
323!> \param n ...
324!> \param rho ...
325!> \param r13 ...
326!> \param pot ...
327!> \param sx ...
328! **************************************************************************************************
329 SUBROUTINE xalpha_lda_1(n, rho, r13, pot, sx)
330
331 INTEGER, INTENT(IN) :: n
332 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rho, r13
333 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: pot
334 REAL(kind=dp) :: sx
335
336 INTEGER :: ip
337 REAL(kind=dp) :: f
338
339 f = f43*flda*sx
340!$OMP PARALLEL DO PRIVATE(ip) DEFAULT(NONE)&
341!$OMP SHARED(n,rho,eps_rho,pot,f,r13)
342 DO ip = 1, n
343 IF (rho(ip) > eps_rho) THEN
344 pot(ip) = pot(ip) + f*r13(ip)
345 END IF
346 END DO
347
348 END SUBROUTINE xalpha_lda_1
349
350! **************************************************************************************************
351!> \brief ...
352!> \param n ...
353!> \param rho ...
354!> \param r13 ...
355!> \param pot ...
356!> \param sx ...
357! **************************************************************************************************
358 SUBROUTINE xalpha_lda_2(n, rho, r13, pot, sx)
359
360 INTEGER, INTENT(IN) :: n
361 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rho, r13
362 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: pot
363 REAL(kind=dp) :: sx
364
365 INTEGER :: ip
366 REAL(kind=dp) :: f
367
368 f = f13*f43*flda*sx
369!$OMP PARALLEL DO PRIVATE(ip) DEFAULT(NONE)&
370!$OMP SHARED(n,rho,eps_rho,pot,f,r13)
371 DO ip = 1, n
372 IF (rho(ip) > eps_rho) THEN
373 pot(ip) = pot(ip) + f*r13(ip)/rho(ip)
374 END IF
375 END DO
376
377 END SUBROUTINE xalpha_lda_2
378
379! **************************************************************************************************
380!> \brief ...
381!> \param n ...
382!> \param rho ...
383!> \param r13 ...
384!> \param pot ...
385!> \param sx ...
386! **************************************************************************************************
387 SUBROUTINE xalpha_lda_3(n, rho, r13, pot, sx)
388
389 INTEGER, INTENT(IN) :: n
390 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rho, r13
391 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: pot
392 REAL(kind=dp) :: sx
393
394 INTEGER :: ip
395 REAL(kind=dp) :: f
396
397 f = -f23*f13*f43*flda*sx
398!$OMP PARALLEL DO PRIVATE(ip) DEFAULT(NONE)&
399!$OMP SHARED(n,rho,eps_rho,pot,f,r13)
400 DO ip = 1, n
401 IF (rho(ip) > eps_rho) THEN
402 pot(ip) = pot(ip) + f*r13(ip)/(rho(ip)*rho(ip))
403 END IF
404 END DO
405
406 END SUBROUTINE xalpha_lda_3
407
408! **************************************************************************************************
409!> \brief ...
410!> \param n ...
411!> \param rhoa ...
412!> \param r13a ...
413!> \param pot ...
414!> \param sx ...
415! **************************************************************************************************
416 SUBROUTINE xalpha_lsd_0(n, rhoa, r13a, pot, sx)
417
418 INTEGER, INTENT(IN) :: n
419 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rhoa, r13a
420 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: pot
421 REAL(kind=dp) :: sx
422
423 INTEGER :: ip
424 REAL(kind=dp) :: f
425
426! number of points in array
427
428 f = sx*flsd
429
430!$OMP PARALLEL DO PRIVATE(ip) DEFAULT(NONE)&
431!$OMP SHARED(n,rhoa,eps_rho,pot,f,r13a)
432 DO ip = 1, n
433
434 IF (rhoa(ip) > eps_rho) THEN
435 pot(ip) = pot(ip) + f*r13a(ip)*rhoa(ip)
436 END IF
437
438 END DO
439
440 END SUBROUTINE xalpha_lsd_0
441
442! **************************************************************************************************
443!> \brief ...
444!> \param n ...
445!> \param rhoa ...
446!> \param r13a ...
447!> \param pota ...
448!> \param sx ...
449! **************************************************************************************************
450 SUBROUTINE xalpha_lsd_1(n, rhoa, r13a, pota, sx)
451
452 INTEGER, INTENT(IN) :: n
453 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rhoa, r13a
454 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: pota
455 REAL(kind=dp) :: sx
456
457 INTEGER :: ip
458 REAL(kind=dp) :: f
459
460! number of points in array
461
462 f = f43*flsd*sx
463
464!$OMP PARALLEL DO PRIVATE(ip) DEFAULT(NONE)&
465!$OMP SHARED(n,rhoa,eps_rho,pota,f,r13a)
466 DO ip = 1, n
467
468 IF (rhoa(ip) > eps_rho) THEN
469 pota(ip) = pota(ip) + f*r13a(ip)
470 END IF
471
472 END DO
473
474 END SUBROUTINE xalpha_lsd_1
475
476! **************************************************************************************************
477!> \brief ...
478!> \param n ...
479!> \param rhoa ...
480!> \param r13a ...
481!> \param potaa ...
482!> \param sx ...
483! **************************************************************************************************
484 SUBROUTINE xalpha_lsd_2(n, rhoa, r13a, potaa, sx)
485
486 INTEGER, INTENT(IN) :: n
487 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rhoa, r13a
488 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: potaa
489 REAL(kind=dp) :: sx
490
491 INTEGER :: ip
492 REAL(kind=dp) :: f
493
494! number of points in array
495
496 f = f13*f43*flsd*sx
497
498!$OMP PARALLEL DO PRIVATE(ip) DEFAULT(NONE)&
499!$OMP SHARED(n,rhoa,eps_rho,potaa,f,r13a)
500 DO ip = 1, n
501
502 IF (rhoa(ip) > eps_rho) THEN
503 potaa(ip) = potaa(ip) + f*r13a(ip)/rhoa(ip)
504 END IF
505
506 END DO
507
508 END SUBROUTINE xalpha_lsd_2
509
510! **************************************************************************************************
511!> \brief ...
512!> \param n ...
513!> \param rhoa ...
514!> \param r13a ...
515!> \param potaaa ...
516!> \param sx ...
517! **************************************************************************************************
518 SUBROUTINE xalpha_lsd_3(n, rhoa, r13a, potaaa, sx)
519
520 INTEGER, INTENT(IN) :: n
521 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rhoa, r13a
522 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: potaaa
523 REAL(kind=dp) :: sx
524
525 INTEGER :: ip
526 REAL(kind=dp) :: f
527
528! number of points in array
529
530 f = -f23*f13*f43*flsd*sx
531
532!$OMP PARALLEL DO PRIVATE(ip) DEFAULT(NONE)&
533!$OMP SHARED(n,rhoa,eps_rho,potaaa,f,r13a)
534 DO ip = 1, n
535
536 IF (rhoa(ip) > eps_rho) THEN
537 potaaa(ip) = potaaa(ip) + f*r13a(ip)/(rhoa(ip)*rhoa(ip))
538 END IF
539
540 END DO
541
542 END SUBROUTINE xalpha_lsd_3
543
544! **************************************************************************************************
545!> \brief ...
546!> \param rho_a ...
547!> \param rho_b ...
548!> \param fxc_aa ...
549!> \param fxc_bb ...
550!> \param scale_x ...
551!> \param eps_rho ...
552! **************************************************************************************************
553 SUBROUTINE xalpha_fxc_eval(rho_a, rho_b, fxc_aa, fxc_bb, scale_x, eps_rho)
554 TYPE(pw_r3d_rs_type), INTENT(IN) :: rho_a, rho_b
555 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: fxc_aa, fxc_bb
556 REAL(kind=dp), INTENT(IN) :: scale_x, eps_rho
557
558 INTEGER :: i, j, k
559 INTEGER, DIMENSION(2, 3) :: bo
560 REAL(kind=dp) :: eaa, ebb, f, flda, flsd, rhoa, rhob
561
562 flda = -3.0_dp/4.0_dp*(3.0_dp/pi)**f13
563 flsd = flda*2.0_dp**f13
564 f = f13*f43*flsd*scale_x
565 bo(1:2, 1:3) = rho_a%pw_grid%bounds_local(1:2, 1:3)
566!$OMP PARALLEL DO PRIVATE(i,j,k,rhoa,rhob,eaa,ebb) DEFAULT(NONE)&
567!$OMP SHARED(bo,rho_a,rho_b,fxc_aa,fxc_bb,f,eps_rho)
568 DO k = bo(1, 3), bo(2, 3)
569 DO j = bo(1, 2), bo(2, 2)
570 DO i = bo(1, 1), bo(2, 1)
571
572 rhoa = rho_a%array(i, j, k)
573 IF (rhoa > eps_rho) THEN
574 eaa = rhoa**(-f23)
575 fxc_aa%array(i, j, k) = fxc_aa%array(i, j, k) + f*eaa
576 END IF
577 rhob = rho_b%array(i, j, k)
578 IF (rhob > eps_rho) THEN
579 ebb = rhob**(-f23)
580 fxc_bb%array(i, j, k) = fxc_bb%array(i, j, k) + f*ebb
581 END IF
582
583 END DO
584 END DO
585 END DO
586
587 END SUBROUTINE xalpha_fxc_eval
588
589END MODULE xc_xalpha
590
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:1052
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
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:65
xc_derivative_types
Provides types for the management of the xc-functionals and their derivatives.
Definition xc_derivative_types.F:12
xc_derivative_types::xc_derivative_get
subroutine, public xc_derivative_get(deriv, split_desc, order, deriv_data, accept_null_data)
returns various information on the given derivative
Definition xc_derivative_types.F:103
xc_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:554
xc_xalpha::xalpha_lda_eval
subroutine, public xalpha_lda_eval(rho_set, deriv_set, order, xa_params, xa_parameter)
...
Definition xc_xalpha.F:152
xc_xalpha::xalpha_info
subroutine, public xalpha_info(lsd, reference, shortform, needs, max_deriv, xa_parameter, scaling)
...
Definition xc_xalpha.F:91
xc_xalpha::xalpha_lsd_eval
subroutine, public xalpha_lsd_eval(rho_set, deriv_set, order, xa_params, xa_parameter)
...
Definition xc_xalpha.F:220
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:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
xc_derivative_set_types::xc_derivative_set_type
A derivative set contains the different derivatives of a xc-functional in form of a linked list.
Definition xc_derivative_set_types.F:48
xc_derivative_types::xc_derivative_type
represent a derivative of a functional
Definition xc_derivative_types.F:32
xc_rho_cflags_types::xc_rho_cflags_type
contains a flag for each component of xc_rho_set, so that you can use it to tell which components you...
Definition xc_rho_cflags_types.F:48
xc_rho_set_types::xc_rho_set_type
represent a density, with all the representation and data needed to perform a functional evaluation
Definition xc_rho_set_types.F:78