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xc_derivatives.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! **************************************************************************************************
9MODULE xc_derivatives
10
11 USE input_section_types, ONLY: section_vals_get_subs_vals2,&
12 section_vals_type,&
13 section_vals_val_get
14 USE kinds, ONLY: dp
15 USE xc_b97, ONLY: b97_lda_eval,&
16 b97_lda_info,&
17 b97_lsd_eval,&
18 b97_lsd_info
19 USE xc_cs1, ONLY: cs1_lda_eval,&
20 cs1_lda_info,&
21 cs1_lsd_eval,&
22 cs1_lsd_info
23 USE xc_derivative_set_types, ONLY: xc_derivative_set_type
24 USE xc_exchange_gga, ONLY: xgga_eval,&
25 xgga_info
26 USE xc_hcth, ONLY: hcth_lda_eval,&
27 hcth_lda_info
28 USE xc_ke_gga, ONLY: ke_gga_info,&
29 ke_gga_lda_eval,&
30 ke_gga_lsd_eval
31 USE xc_libxc, ONLY: libxc_lda_eval,&
32 libxc_lda_info,&
33 libxc_lsd_eval,&
34 libxc_lsd_info
35 USE xc_lyp, ONLY: lyp_lda_eval,&
36 lyp_lda_info,&
37 lyp_lsd_eval,&
38 lyp_lsd_info
39 USE xc_lyp_adiabatic, ONLY: lyp_adiabatic_lda_eval,&
40 lyp_adiabatic_lda_info,&
41 lyp_adiabatic_lsd_eval,&
42 lyp_adiabatic_lsd_info
43 USE xc_optx, ONLY: optx_lda_eval,&
44 optx_lda_info,&
45 optx_lsd_eval,&
46 optx_lsd_info
47 USE xc_pade, ONLY: pade_info,&
48 pade_init,&
49 pade_lda_pw_eval,&
50 pade_lsd_pw_eval
51 USE xc_pbe, ONLY: pbe_lda_eval,&
52 pbe_lda_info,&
53 pbe_lsd_eval,&
54 pbe_lsd_info
55 USE xc_perdew86, ONLY: p86_lda_eval,&
56 p86_lda_info
57 USE xc_perdew_wang, ONLY: perdew_wang_info,&
58 perdew_wang_lda_eval,&
59 perdew_wang_lsd_eval
60 USE xc_perdew_zunger, ONLY: pz_info,&
61 pz_lda_eval,&
62 pz_lsd_eval
63 USE xc_rho_cflags_types, ONLY: xc_rho_cflags_setall,&
64 xc_rho_cflags_type
65 USE xc_rho_set_types, ONLY: xc_rho_set_get,&
66 xc_rho_set_type
67 USE xc_tfw, ONLY: tfw_lda_eval,&
68 tfw_lda_info,&
69 tfw_lsd_eval,&
70 tfw_lsd_info
71 USE xc_thomas_fermi, ONLY: thomas_fermi_info,&
72 thomas_fermi_lda_eval,&
73 thomas_fermi_lsd_eval
74 USE xc_tpss, ONLY: tpss_lda_eval,&
75 tpss_lda_info
76 USE xc_vwn, ONLY: vwn_lda_eval,&
77 vwn_lda_info,&
78 vwn_lsd_eval,&
79 vwn_lsd_info
80 USE xc_xalpha, ONLY: xalpha_info,&
81 xalpha_lda_eval,&
82 xalpha_lsd_eval
83 USE xc_xbecke88, ONLY: xb88_lda_eval,&
84 xb88_lda_info,&
85 xb88_lsd_eval,&
86 xb88_lsd_info
87 USE xc_xbecke88_long_range, ONLY: xb88_lr_lda_eval,&
88 xb88_lr_lda_info,&
89 xb88_lr_lsd_eval,&
90 xb88_lr_lsd_info
91 USE xc_xbecke88_lr_adiabatic, ONLY: xb88_lr_adiabatic_lda_eval,&
92 xb88_lr_adiabatic_lda_info,&
93 xb88_lr_adiabatic_lsd_eval,&
94 xb88_lr_adiabatic_lsd_info
95 USE xc_xbecke_roussel, ONLY: xbecke_roussel_lda_eval,&
96 xbecke_roussel_lda_info,&
97 xbecke_roussel_lsd_eval,&
98 xbecke_roussel_lsd_info
99 USE xc_xbeef, ONLY: xbeef_lda_eval,&
100 xbeef_lda_info,&
101 xbeef_lsd_eval,&
102 xbeef_lsd_info
103 USE xc_xbr_pbe_lda_hole_t_c_lr, ONLY: xbr_pbe_lda_hole_tc_lr_lda_eval,&
104 xbr_pbe_lda_hole_tc_lr_lda_info,&
105 xbr_pbe_lda_hole_tc_lr_lsd_eval,&
106 xbr_pbe_lda_hole_tc_lr_lsd_info
107 USE xc_xlda_hole_t_c_lr, ONLY: xlda_hole_t_c_lr_lda_eval,&
108 xlda_hole_t_c_lr_lda_info,&
109 xlda_hole_t_c_lr_lsd_eval,&
110 xlda_hole_t_c_lr_lsd_info
111 USE xc_xpbe_hole_t_c_lr, ONLY: xpbe_hole_t_c_lr_lda_eval,&
112 xpbe_hole_t_c_lr_lda_info,&
113 xpbe_hole_t_c_lr_lsd_eval,&
114 xpbe_hole_t_c_lr_lsd_info
115 USE xc_xwpbe, ONLY: xwpbe_lda_eval,&
116 xwpbe_lda_info,&
117 xwpbe_lsd_eval,&
118 xwpbe_lsd_info
119#include "../base/base_uses.f90"
120
121 IMPLICIT NONE
122
123 PRIVATE
124
125 LOGICAL, PARAMETER :: debug_this_module = .false.
126 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_derivatives'
127
128 PUBLIC :: xc_functional_get_info, xc_functionals_eval, xc_functionals_get_needs
129
130CONTAINS
131
132! **************************************************************************************************
133!> \brief get the information about the given functional
134!> \param functional the functional you want info about
135!> \param lsd if you are using lsd or lda
136!> \param reference the reference to the acticle where the functional is
137!> explained
138!> \param shortform the short definition of the functional
139!> \param needs the flags corresponding to the inputs needed by this
140!> functional are set to true (the flags not needed aren't touched)
141!> \param max_deriv the maximal derivative available
142!> \param print_warn whether to print warnings (mainly relevant for libxc)
143!> \author fawzi
144! **************************************************************************************************
145 SUBROUTINE xc_functional_get_info(functional, lsd, reference, shortform, &
146 needs, max_deriv, print_warn)
147 TYPE(section_vals_type), POINTER :: functional
148 LOGICAL, INTENT(in) :: lsd
149 CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
150 TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
151 INTEGER, INTENT(out), OPTIONAL :: max_deriv
152 LOGICAL, INTENT(IN), OPTIONAL :: print_warn
153
154 INTEGER :: i_param
155 REAL(kind=dp) :: r_param
156
157 cpassert(ASSOCIATED(functional))
158 SELECT CASE (functional%section%name)
159 CASE ("BECKE97")
160 IF (lsd) THEN
161 CALL b97_lsd_info(reference=reference, shortform=shortform, &
162 needs=needs, max_deriv=max_deriv, b97_params=functional)
163 ELSE
164 CALL b97_lda_info(reference=reference, shortform=shortform, &
165 needs=needs, max_deriv=max_deriv, b97_params=functional)
166 END IF
167 CASE ("BECKE88_LR_ADIABATIC")
168 IF (lsd) THEN
169 CALL xb88_lr_adiabatic_lsd_info(reference=reference, shortform=shortform, &
170 needs=needs, max_deriv=max_deriv)
171 ELSE
172 CALL xb88_lr_adiabatic_lda_info(reference=reference, shortform=shortform, &
173 needs=needs, max_deriv=max_deriv)
174 END IF
175 CASE ("LYP_ADIABATIC")
176 IF (lsd) THEN
177 CALL lyp_adiabatic_lsd_info(reference=reference, shortform=shortform, &
178 needs=needs, max_deriv=max_deriv)
179 ELSE
180 CALL lyp_adiabatic_lda_info(reference=reference, shortform=shortform, &
181 needs=needs, max_deriv=max_deriv)
182 END IF
183 CASE ("BEEF")
184 IF (lsd) THEN
185 CALL xbeef_lsd_info(reference=reference, shortform=shortform, &
186 needs=needs, max_deriv=max_deriv)
187 ELSE
188 CALL xbeef_lda_info(reference=reference, shortform=shortform, &
189 needs=needs, max_deriv=max_deriv)
190 END IF
191 CASE ("BECKE88")
192 IF (lsd) THEN
193 CALL xb88_lsd_info(reference=reference, shortform=shortform, &
194 needs=needs, max_deriv=max_deriv)
195 ELSE
196 CALL xb88_lda_info(reference=reference, shortform=shortform, &
197 needs=needs, max_deriv=max_deriv)
198 END IF
199 CASE ("BECKE88_LR")
200 IF (lsd) THEN
201 CALL xb88_lr_lsd_info(reference=reference, shortform=shortform, &
202 needs=needs, max_deriv=max_deriv)
203 ELSE
204 CALL xb88_lr_lda_info(reference=reference, shortform=shortform, &
205 needs=needs, max_deriv=max_deriv)
206 END IF
207 CASE ("LYP")
208 IF (lsd) THEN
209 CALL lyp_lsd_info(reference=reference, shortform=shortform, &
210 needs=needs, max_deriv=max_deriv)
211 ELSE
212 CALL lyp_lda_info(reference=reference, shortform=shortform, &
213 needs=needs, max_deriv=max_deriv)
214 END IF
215 CASE ("PADE")
216 CALL pade_info(reference, shortform, lsd=lsd, needs=needs)
217 CASE ("HCTH")
218 CALL section_vals_val_get(functional, "PARAMETER_SET", i_val=i_param)
219 cpassert(.NOT. lsd)
220 CALL hcth_lda_info(i_param, reference, shortform, needs, max_deriv)
221 CASE ("OPTX")
222 IF (lsd) THEN
223 CALL optx_lsd_info(reference, shortform, needs, max_deriv)
224 ELSE
225 CALL optx_lda_info(reference, shortform, needs, max_deriv)
226 END IF
227 CASE ("CS1")
228 IF (lsd) THEN
229 CALL cs1_lsd_info(reference, shortform, needs, max_deriv)
230 ELSE
231 CALL cs1_lda_info(reference, shortform, needs=needs, max_deriv=max_deriv)
232 END IF
233 CASE ("XGGA")
234 CALL section_vals_val_get(functional, "FUNCTIONAL", i_val=i_param)
235 CALL xgga_info(i_param, lsd, reference, shortform, needs, max_deriv)
236 CASE ("KE_GGA")
237 CALL section_vals_val_get(functional, "FUNCTIONAL", i_val=i_param)
238 CALL ke_gga_info(i_param, lsd, reference, shortform, needs, max_deriv)
239 CASE ("P86C")
240 IF (lsd) THEN
241 cpabort("BP functional not implemented with LSD")
242 END IF
243 CALL p86_lda_info(reference, shortform, needs, max_deriv)
244 CASE ("PW92")
245 CALL section_vals_val_get(functional, "PARAMETRIZATION", i_val=i_param)
246 CALL section_vals_val_get(functional, "SCALE", r_val=r_param)
247 CALL perdew_wang_info(i_param, lsd, reference, shortform, needs, max_deriv, &
248 r_param)
249 CASE ("PZ81")
250 CALL section_vals_val_get(functional, "PARAMETRIZATION", i_val=i_param)
251 CALL pz_info(i_param, lsd, reference, shortform, needs, max_deriv)
252 CASE ("TFW")
253 IF (lsd) THEN
254 CALL tfw_lsd_info(reference, shortform, needs, max_deriv)
255 ELSE
256 CALL tfw_lda_info(reference, shortform, needs, max_deriv)
257 END IF
258 CASE ("TF")
259 CALL thomas_fermi_info(lsd, reference, shortform, needs, max_deriv)
260 CASE ("VWN")
261 IF (lsd) THEN
262 CALL vwn_lsd_info(reference, shortform, needs, max_deriv)
263 ELSE
264 CALL vwn_lda_info(reference, shortform, needs, max_deriv)
265 END IF
266 CASE ("XALPHA")
267 CALL section_vals_val_get(functional, "XA", r_val=r_param)
268 CALL xalpha_info(lsd, reference, shortform, needs, max_deriv, &
269 xa_parameter=r_param)
270 CASE ("TPSS")
271 IF (lsd) THEN
272 cpabort("TPSS functional not implemented with LSD. Use the LIBXC version instead.")
273 ELSE
274 CALL tpss_lda_info(functional, reference, shortform, needs, max_deriv)
275 END IF
276 CASE ("PBE")
277 IF (lsd) THEN
278 CALL pbe_lsd_info(functional, reference, shortform, needs, max_deriv)
279 ELSE
280 CALL pbe_lda_info(functional, reference, shortform, needs, max_deriv)
281 END IF
282 CASE ("XWPBE")
283 IF (lsd) THEN
284 CALL xwpbe_lsd_info(reference, shortform, needs, max_deriv)
285 ELSE
286 CALL xwpbe_lda_info(reference, shortform, needs, max_deriv)
287 END IF
288 CASE ("BECKE_ROUSSEL")
289 IF (lsd) THEN
290 CALL xbecke_roussel_lsd_info(reference, shortform, needs, max_deriv)
291 ELSE
292 CALL xbecke_roussel_lda_info(reference, shortform, needs, max_deriv)
293 END IF
294 CASE ("LDA_HOLE_T_C_LR")
295 IF (lsd) THEN
296 CALL xlda_hole_t_c_lr_lsd_info(reference, shortform, needs, max_deriv)
297 ELSE
298 CALL xlda_hole_t_c_lr_lda_info(reference, shortform, needs, max_deriv)
299 END IF
300 CASE ("PBE_HOLE_T_C_LR")
301 IF (lsd) THEN
302 CALL xpbe_hole_t_c_lr_lsd_info(reference, shortform, needs, max_deriv)
303 ELSE
304 CALL xpbe_hole_t_c_lr_lda_info(reference, shortform, needs, max_deriv)
305 END IF
306 CASE ("GV09")
307 IF (lsd) THEN
308 CALL xbr_pbe_lda_hole_tc_lr_lsd_info(reference, shortform, needs, max_deriv)
309 ELSE
310 CALL xbr_pbe_lda_hole_tc_lr_lda_info(reference, shortform, needs, max_deriv)
311 END IF
312 CASE default
313 ! If the functional has not been implemented internally, it's from LibXC
314 IF (lsd) THEN
315 CALL libxc_lsd_info(functional, reference, shortform, needs, max_deriv, print_warn)
316 ELSE
317 CALL libxc_lda_info(functional, reference, shortform, needs, max_deriv, print_warn)
318 END IF
319 END SELECT
320 END SUBROUTINE xc_functional_get_info
321
322! **************************************************************************************************
323!> \brief evaluate a functional (and its derivatives)
324!> \param functional a section that describes the functional to be added
325!> \param lsd if a local spin desnity is performed
326!> \param rho_set a rho set where all the arguments needed by this functional
327!> should be valid (which argument are needed can be found with
328!> xc_functional_get_info)
329!> \param deriv_set place where to store the functional derivatives (they are
330!> added to the derivatives)
331!> \param deriv_order degree of the derivative that should be evaluated,
332!> if positive all the derivatives up to the given degree are evaluated,
333!> if negative only the given degree is requested (but to simplify
334!> the code all the derivatives might be calculated, you should ignore
335!> them when adding derivatives of various functionals they might contain
336!> the derivative of just one functional)
337!> \par History
338!> 11.2003 created [fawzi]
339!> \author fawzi
340! **************************************************************************************************
341 SUBROUTINE xc_functional_eval(functional, lsd, rho_set, deriv_set, deriv_order)
342
343 TYPE(section_vals_type), POINTER :: functional
344 LOGICAL, INTENT(in) :: lsd
345 TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
346 TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
347 INTEGER, INTENT(IN) :: deriv_order
348
349 CHARACTER(len=*), PARAMETER :: routinen = 'xc_functional_eval'
350
351 INTEGER :: handle, i_param
352 LOGICAL :: fun_active
353 REAL(kind=dp) :: density_cut, gradient_cut, r_param
354
355 CALL timeset(routinen, handle)
356
357 CALL xc_rho_set_get(rho_set, rho_cutoff=density_cut, &
358 drho_cutoff=gradient_cut)
359 CALL section_vals_val_get(functional, "_SECTION_PARAMETERS_", &
360 l_val=fun_active)
361 IF (.NOT. fun_active) THEN
362 CALL timestop(handle)
363 RETURN
364 END IF
365
366 SELECT CASE (functional%section%name)
367 CASE ("BECKE97")
368 IF (lsd) THEN
369 CALL b97_lsd_eval(rho_set, deriv_set, deriv_order, functional)
370 ELSE
371 CALL b97_lda_eval(rho_set, deriv_set, deriv_order, functional)
372 END IF
373 CASE ("BECKE88_LR_ADIABATIC")
374 IF (lsd) THEN
375 CALL xb88_lr_adiabatic_lsd_eval(rho_set, deriv_set, deriv_order, functional)
376 ELSE
377 CALL xb88_lr_adiabatic_lda_eval(rho_set, deriv_set, deriv_order, functional)
378 END IF
379 CASE ("LYP_ADIABATIC")
380 IF (lsd) THEN
381 CALL lyp_adiabatic_lsd_eval(rho_set, deriv_set, deriv_order, functional)
382 ELSE
383 CALL lyp_adiabatic_lda_eval(rho_set, deriv_set, deriv_order, functional)
384 END IF
385 CASE ("BECKE88")
386 IF (lsd) THEN
387 CALL xb88_lsd_eval(rho_set, deriv_set, deriv_order, functional)
388 ELSE
389 CALL xb88_lda_eval(rho_set, deriv_set, deriv_order, functional)
390 END IF
391 CASE ("BEEF")
392 IF (lsd) THEN
393 CALL xbeef_lsd_eval(rho_set, deriv_set, deriv_order, functional)
394 ELSE
395 CALL xbeef_lda_eval(rho_set, deriv_set, deriv_order, functional)
396 END IF
397 CASE ("BECKE88_LR")
398 IF (lsd) THEN
399 CALL xb88_lr_lsd_eval(rho_set, deriv_set, deriv_order, functional)
400 ELSE
401 CALL xb88_lr_lda_eval(rho_set, deriv_set, deriv_order, functional)
402 END IF
403 CASE ("LYP")
404 IF (lsd) THEN
405 CALL lyp_lsd_eval(rho_set, deriv_set, deriv_order, functional)
406 ELSE
407 CALL lyp_lda_eval(rho_set, deriv_set, deriv_order, functional)
408 END IF
409 CASE ("PADE")
410 CALL pade_init(density_cut)
411 IF (lsd) THEN
412 CALL pade_lsd_pw_eval(deriv_set, rho_set, deriv_order)
413 ELSE
414 CALL pade_lda_pw_eval(deriv_set, rho_set, deriv_order)
415 END IF
416 CASE ("HCTH")
417 cpassert(.NOT. lsd)
418 CALL section_vals_val_get(functional, "PARAMETER_SET", i_val=i_param)
419 CALL hcth_lda_eval(i_param, rho_set, deriv_set, deriv_order)
420 CASE ("OPTX")
421 IF (lsd) THEN
422 CALL optx_lsd_eval(rho_set, deriv_set, deriv_order, functional)
423 ELSE
424 CALL optx_lda_eval(rho_set, deriv_set, deriv_order, functional)
425 END IF
426 CASE ("CS1")
427 IF (lsd) THEN
428 CALL cs1_lsd_eval(rho_set, deriv_set, deriv_order)
429 ELSE
430 CALL cs1_lda_eval(rho_set, deriv_set, deriv_order)
431 END IF
432 CASE ("XGGA")
433 CALL section_vals_val_get(functional, "FUNCTIONAL", i_val=i_param)
434 CALL xgga_eval(i_param, lsd, rho_set, deriv_set, deriv_order)
435 CASE ("KE_GGA")
436 CALL section_vals_val_get(functional, "FUNCTIONAL", i_val=i_param)
437 IF (lsd) THEN
438 CALL ke_gga_lsd_eval(i_param, rho_set, deriv_set, deriv_order)
439 ELSE
440 CALL ke_gga_lda_eval(i_param, rho_set, deriv_set, deriv_order)
441 END IF
442 CASE ("P86C")
443 cpassert(.NOT. lsd)
444 CALL p86_lda_eval(rho_set, deriv_set, deriv_order, functional)
445 CASE ("PW92")
446 CALL section_vals_val_get(functional, "PARAMETRIZATION", i_val=i_param)
447 CALL section_vals_val_get(functional, "SCALE", r_val=r_param)
448 IF (lsd) THEN
449 CALL perdew_wang_lsd_eval(i_param, rho_set, deriv_set, deriv_order, &
450 r_param)
451 ELSE
452 CALL perdew_wang_lda_eval(i_param, rho_set, deriv_set, deriv_order, &
453 r_param)
454 END IF
455 CASE ("PZ81")
456 CALL section_vals_val_get(functional, "PARAMETRIZATION", i_val=i_param)
457 IF (lsd) THEN
458 CALL pz_lsd_eval(i_param, rho_set, deriv_set, deriv_order, functional)
459 ELSE
460 CALL pz_lda_eval(i_param, rho_set, deriv_set, deriv_order, functional)
461 END IF
462 CASE ("TFW")
463 IF (lsd) THEN
464 CALL tfw_lsd_eval(rho_set, deriv_set, deriv_order)
465 ELSE
466 CALL tfw_lda_eval(rho_set, deriv_set, deriv_order)
467 END IF
468 CASE ("TF")
469 IF (lsd) THEN
470 CALL thomas_fermi_lsd_eval(rho_set, deriv_set, deriv_order)
471 ELSE
472 CALL thomas_fermi_lda_eval(rho_set, deriv_set, deriv_order)
473 END IF
474 CASE ("VWN")
475 IF (lsd) THEN
476 CALL vwn_lsd_eval(rho_set, deriv_set, deriv_order, functional)
477 ELSE
478 CALL vwn_lda_eval(rho_set, deriv_set, deriv_order, functional)
479 END IF
480 CASE ("XALPHA")
481 CALL section_vals_val_get(functional, "XA", r_val=r_param)
482 IF (lsd) THEN
483 CALL xalpha_lsd_eval(rho_set, deriv_set, deriv_order, &
484 xa_parameter=r_param, xa_params=functional)
485 ELSE
486 CALL xalpha_lda_eval(rho_set, deriv_set, deriv_order, &
487 xa_parameter=r_param, xa_params=functional)
488 END IF
489 CASE ("TPSS")
490 IF (lsd) THEN
491 cpabort("TPSS functional not implemented with LSD. Use the LIBXC version instead.")
492 ELSE
493 CALL tpss_lda_eval(rho_set, deriv_set, deriv_order, functional)
494 END IF
495 CASE ("PBE")
496 IF (lsd) THEN
497 CALL pbe_lsd_eval(rho_set, deriv_set, deriv_order, functional)
498 ELSE
499 CALL pbe_lda_eval(rho_set, deriv_set, deriv_order, functional)
500 END IF
501 CASE ("XWPBE")
502 IF (lsd) THEN
503 CALL xwpbe_lsd_eval(rho_set, deriv_set, deriv_order, functional)
504 ELSE
505 CALL xwpbe_lda_eval(rho_set, deriv_set, deriv_order, functional)
506 END IF
507 CASE ("BECKE_ROUSSEL")
508 IF (lsd) THEN
509 CALL xbecke_roussel_lsd_eval(rho_set, deriv_set, deriv_order, functional)
510 ELSE
511 CALL xbecke_roussel_lda_eval(rho_set, deriv_set, deriv_order, functional)
512 END IF
513 CASE ("LDA_HOLE_T_C_LR")
514 IF (lsd) THEN
515 CALL xlda_hole_t_c_lr_lsd_eval(rho_set, deriv_set, deriv_order, functional)
516 ELSE
517 CALL xlda_hole_t_c_lr_lda_eval(rho_set, deriv_set, deriv_order, functional)
518 END IF
519 CASE ("PBE_HOLE_T_C_LR")
520 IF (lsd) THEN
521 CALL xpbe_hole_t_c_lr_lsd_eval(rho_set, deriv_set, deriv_order, functional)
522 ELSE
523 CALL xpbe_hole_t_c_lr_lda_eval(rho_set, deriv_set, deriv_order, functional)
524 END IF
525 CASE ("GV09")
526 IF (lsd) THEN
527 CALL xbr_pbe_lda_hole_tc_lr_lsd_eval(rho_set, deriv_set, deriv_order, &
528 functional)
529 ELSE
530 CALL xbr_pbe_lda_hole_tc_lr_lda_eval(rho_set, deriv_set, deriv_order, &
531 functional)
532 END IF
533 CASE default
534 ! If functional not natively supported, ask LibXC
535 IF (lsd) THEN
536 CALL libxc_lsd_eval(rho_set, deriv_set, deriv_order, functional)
537 ELSE
538 CALL libxc_lda_eval(rho_set, deriv_set, deriv_order, functional)
539 END IF
540 END SELECT
541
542 CALL timestop(handle)
543 END SUBROUTINE xc_functional_eval
544
545! **************************************************************************************************
546!> \brief ...
547!> \param functionals a section containing the functional combination to be
548!> applied
549!> \param lsd if a local spin desnity is performed
550!> \param rho_set a rho set where all the arguments needed by this functional
551!> should be valid (which argument are needed can be found with
552!> xc_functional_get_info)
553!> \param deriv_set place where to store the functional derivatives (they are
554!> added to the derivatives)
555!> \param deriv_order degree of the derivative that should be evaluated,
556!> if positive all the derivatives up to the given degree are evaluated,
557!> if negative only the given degree is requested (but to simplify
558!> the code all the derivatives might be calculated, you should ignore
559!> them when adding derivatives of various functionals they might contain
560!> the derivative of just one functional)
561!> \author fawzi
562! **************************************************************************************************
563 SUBROUTINE xc_functionals_eval(functionals, lsd, rho_set, deriv_set, &
564 deriv_order)
565 TYPE(section_vals_type), POINTER :: functionals
566 LOGICAL, INTENT(in) :: lsd
567 TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
568 TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
569 INTEGER, INTENT(in) :: deriv_order
570
571 INTEGER :: ifun
572 TYPE(section_vals_type), POINTER :: xc_fun
573
574 cpassert(ASSOCIATED(functionals))
575 ifun = 0
576 DO
577 ifun = ifun + 1
578 xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
579 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
580 CALL xc_functional_eval(xc_fun, &
581 lsd=lsd, &
582 rho_set=rho_set, &
583 deriv_set=deriv_set, &
584 deriv_order=deriv_order)
585 END DO
586 END SUBROUTINE xc_functionals_eval
587
588! **************************************************************************************************
589!> \brief ...
590!> \param functionals a section containing the functional combination to be
591!> applied
592!> \param lsd if a local spin desnity is performed
593!> \param calc_potential set, if potential calculation will be carried out later.
594!> helps to save memory and flops. defaults to false.
595!> \return ...
596!> \author fawzi
597! **************************************************************************************************
598 FUNCTION xc_functionals_get_needs(functionals, lsd, calc_potential) &
599 result(needs)
600 TYPE(section_vals_type), POINTER :: functionals
601 LOGICAL, INTENT(in) :: lsd
602 LOGICAL, INTENT(in), OPTIONAL :: calc_potential
603 TYPE(xc_rho_cflags_type) :: needs
604
605 INTEGER :: ifun
606 LOGICAL :: my_calc_potential
607 TYPE(section_vals_type), POINTER :: xc_fun
608
609 my_calc_potential = .false.
610 IF (PRESENT(calc_potential)) my_calc_potential = calc_potential
611
612 cpassert(ASSOCIATED(functionals))
613 CALL xc_rho_cflags_setall(needs, .false.)
614
615 ifun = 0
616 DO
617 ifun = ifun + 1
618 xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
619 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
620 CALL xc_functional_get_info(xc_fun, lsd=lsd, needs=needs)
621 END DO
622
623 IF (my_calc_potential) THEN
624 IF (lsd) THEN
625 needs%rho_spin = .true.
626 needs%tau_spin = needs%tau_spin .OR. needs%tau
627 ELSE
628 needs%rho = .true.
629 END IF
630 IF (needs%norm_drho .OR. needs%norm_drho_spin) THEN
631 IF (lsd) THEN
632 needs%drho_spin = .true.
633 ELSE
634 needs%drho = .true.
635 END IF
636 END IF
637 END IF
638 END FUNCTION xc_functionals_get_needs
639
640END MODULE xc_derivatives
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_vals2
type(section_vals_type) function, pointer, public section_vals_get_subs_vals2(section_vals, i_section, i_rep_section)
returns the values of the n-th non default subsection (null if no such section exists (not so many no...
Definition input_section_types.F:779
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
xc_b97
calculates the b97 correlation functional
Definition xc_b97.F:24
xc_b97::b97_lda_info
subroutine, public b97_lda_info(b97_params, reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_b97.F:187
xc_b97::b97_lda_eval
subroutine, public b97_lda_eval(rho_set, deriv_set, grad_deriv, b97_params)
evaluates the b97 correlation functional for lda
Definition xc_b97.F:252
xc_b97::b97_lsd_info
subroutine, public b97_lsd_info(b97_params, reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_b97.F:219
xc_b97::b97_lsd_eval
subroutine, public b97_lsd_eval(rho_set, deriv_set, grad_deriv, b97_params)
evaluates the b 97 xc functional for lsd
Definition xc_b97.F:364
xc_cs1
Calculate the CS1 Functional (Handy s improved LYP functional)
Definition xc_cs1.F:15
xc_cs1::cs1_lda_eval
subroutine, public cs1_lda_eval(rho_set, deriv_set, order)
...
Definition xc_cs1.F:149
xc_cs1::cs1_lsd_eval
subroutine, public cs1_lsd_eval(rho_set, deriv_set, order)
...
Definition xc_cs1.F:238
xc_cs1::cs1_lsd_info
subroutine, public cs1_lsd_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_cs1.F:100
xc_cs1::cs1_lda_info
subroutine, public cs1_lda_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_cs1.F:72
xc_derivative_set_types
represent a group ofunctional derivatives
Definition xc_derivative_set_types.F:14
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_derivatives::xc_functional_get_info
subroutine, public xc_functional_get_info(functional, lsd, reference, shortform, needs, max_deriv, print_warn)
get the information about the given functional
Definition xc_derivatives.F:147
xc_derivatives::xc_functionals_eval
subroutine, public xc_functionals_eval(functionals, lsd, rho_set, deriv_set, deriv_order)
...
Definition xc_derivatives.F:565
xc_exchange_gga
Calculate several different exchange energy functionals with a GGA form.
Definition xc_exchange_gga.F:16
xc_exchange_gga::xgga_eval
subroutine, public xgga_eval(functional, lsd, rho_set, deriv_set, order)
evaluates different exchange gga
Definition xc_exchange_gga.F:160
xc_exchange_gga::xgga_info
subroutine, public xgga_info(functional, lsd, reference, shortform, needs, max_deriv)
return various information on the xgga functionals
Definition xc_exchange_gga.F:78
xc_hcth
calculate the Hamprecht, Cohen, Tozer, and Handy (HCTH) exchange functional
Definition xc_hcth.F:13
xc_hcth::hcth_lda_info
subroutine, public hcth_lda_info(iparset, reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_hcth.F:49
xc_hcth::hcth_lda_eval
subroutine, public hcth_lda_eval(iparset, rho_set, deriv_set, grad_deriv)
evaluates the hcth functional for lda
Definition xc_hcth.F:118
xc_ke_gga
Calculate the several different kinetic energy functionals with a GGA form.
Definition xc_ke_gga.F:16
xc_ke_gga::ke_gga_lsd_eval
subroutine, public ke_gga_lsd_eval(functional, rho_set, deriv_set, order)
...
Definition xc_ke_gga.F:313
xc_ke_gga::ke_gga_info
subroutine, public ke_gga_info(functional, lsd, reference, shortform, needs, max_deriv)
...
Definition xc_ke_gga.F:97
xc_ke_gga::ke_gga_lda_eval
subroutine, public ke_gga_lda_eval(functional, rho_set, deriv_set, order)
...
Definition xc_ke_gga.F:178
xc_libxc
calculates a functional from libxc and its derivatives
Definition xc_libxc.F:28
xc_libxc::libxc_lda_eval
subroutine, public libxc_lda_eval(rho_set, deriv_set, grad_deriv, libxc_params)
evaluates the functional from libxc
Definition xc_libxc.F:543
xc_libxc::libxc_lsd_eval
subroutine, public libxc_lsd_eval(rho_set, deriv_set, grad_deriv, libxc_params)
evaluates the functional from libxc
Definition xc_libxc.F:778
xc_libxc::libxc_lsd_info
subroutine, public libxc_lsd_info(libxc_params, reference, shortform, needs, max_deriv, print_warn)
info about the functional from libxc
Definition xc_libxc.F:416
xc_libxc::libxc_lda_info
subroutine, public libxc_lda_info(libxc_params, reference, shortform, needs, max_deriv, print_warn)
info about the functional from libxc
Definition xc_libxc.F:308
xc_lyp_adiabatic
Calculates the density_scaled Lyp functional when used in adiabatic hybrids. The energy is given as.
Definition xc_lyp_adiabatic.F:19
xc_lyp_adiabatic::lyp_adiabatic_lda_info
subroutine, public lyp_adiabatic_lda_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_lyp_adiabatic.F:65
xc_lyp_adiabatic::lyp_adiabatic_lsd_info
subroutine, public lyp_adiabatic_lsd_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_lyp_adiabatic.F:96
xc_lyp_adiabatic::lyp_adiabatic_lda_eval
subroutine, public lyp_adiabatic_lda_eval(rho_set, deriv_set, grad_deriv, lyp_adiabatic_params)
...
Definition xc_lyp_adiabatic.F:125
xc_lyp_adiabatic::lyp_adiabatic_lsd_eval
subroutine, public lyp_adiabatic_lsd_eval(rho_set, deriv_set, grad_deriv, lyp_adiabatic_params)
...
Definition xc_lyp_adiabatic.F:327
xc_lyp
calculates the lyp correlation functional
Definition xc_lyp.F:14
xc_lyp::lyp_lda_info
subroutine, public lyp_lda_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_lyp.F:59
xc_lyp::lyp_lsd_eval
subroutine, public lyp_lsd_eval(rho_set, deriv_set, grad_deriv, lyp_params)
evaluates the becke 88 exchange functional for lsd
Definition xc_lyp.F:727
xc_lyp::lyp_lsd_info
subroutine, public lyp_lsd_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_lyp.F:90
xc_lyp::lyp_lda_eval
subroutine, public lyp_lda_eval(rho_set, deriv_set, grad_deriv, lyp_params)
evaluates the lyp correlation functional for lda
Definition xc_lyp.F:124
xc_optx
calculate optx
Definition xc_optx.F:14
xc_optx::optx_lda_info
subroutine, public optx_lda_info(reference, shortform, needs, max_deriv)
info about the optx functional
Definition xc_optx.F:52
xc_optx::optx_lsd_eval
subroutine, public optx_lsd_eval(rho_set, deriv_set, grad_deriv, optx_params)
evaluates the optx functional for lsd
Definition xc_optx.F:169
xc_optx::optx_lda_eval
subroutine, public optx_lda_eval(rho_set, deriv_set, grad_deriv, optx_params)
evaluates the optx functional for lda
Definition xc_optx.F:110
xc_optx::optx_lsd_info
subroutine, public optx_lsd_info(reference, shortform, needs, max_deriv)
info about the optx functional (LSD)
Definition xc_optx.F:79
xc_pade
Calculate the LDA functional in the Pade approximation Literature: S. Goedecker, M....
Definition xc_pade.F:19
xc_pade::pade_init
subroutine, public pade_init(cutoff, debug)
...
Definition xc_pade.F:80
xc_pade::pade_lsd_pw_eval
subroutine, public pade_lsd_pw_eval(deriv_set, rho_set, order)
...
Definition xc_pade.F:204
xc_pade::pade_info
subroutine, public pade_info(reference, shortform, lsd, needs, max_deriv)
...
Definition xc_pade.F:106
xc_pade::pade_lda_pw_eval
subroutine, public pade_lda_pw_eval(deriv_set, rho_set, order)
...
Definition xc_pade.F:141
xc_pbe
calculates the pbe correlation functional
Definition xc_pbe.F:21
xc_pbe::pbe_lda_eval
subroutine, public pbe_lda_eval(rho_set, deriv_set, grad_deriv, pbe_params)
evaluates the pbe correlation functional for lda
Definition xc_pbe.F:280
xc_pbe::pbe_lsd_info
subroutine, public pbe_lsd_info(pbe_params, reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_pbe.F:174
xc_pbe::pbe_lsd_eval
subroutine, public pbe_lsd_eval(rho_set, deriv_set, grad_deriv, pbe_params)
evaluates the becke 88 exchange functional for lsd
Definition xc_pbe.F:1326
xc_pbe::pbe_lda_info
subroutine, public pbe_lda_info(pbe_params, reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_pbe.F:70
xc_perdew86
Calculate the Perdew Correlation from 1986.
Definition xc_perdew86.F:15
xc_perdew86::p86_lda_info
subroutine, public p86_lda_info(reference, shortform, needs, max_deriv)
...
Definition xc_perdew86.F:94
xc_perdew86::p86_lda_eval
subroutine, public p86_lda_eval(rho_set, deriv_set, order, p86_params)
...
Definition xc_perdew86.F:120
xc_perdew_wang
Calculate the Perdew-Wang correlation potential and energy density and ist derivatives with respect t...
Definition xc_perdew_wang.F:17
xc_perdew_wang::perdew_wang_lda_eval
subroutine, public perdew_wang_lda_eval(method, rho_set, deriv_set, order, scale)
Calculate the correlation energy and its derivatives wrt to rho (the electron density) up to 3rd orde...
Definition xc_perdew_wang.F:209
xc_perdew_wang::perdew_wang_info
subroutine, public perdew_wang_info(method, lsd, reference, shortform, needs, max_deriv, scale)
Return some info on the functionals.
Definition xc_perdew_wang.F:68
xc_perdew_wang::perdew_wang_lsd_eval
subroutine, public perdew_wang_lsd_eval(method, rho_set, deriv_set, order, scale)
Calculate the correlation energy and its derivatives wrt to rho (the electron density) up to 3rd orde...
Definition xc_perdew_wang.F:340
xc_perdew_zunger
Calculate the Perdew-Zunger correlation potential and energy density and ist derivatives with respect...
Definition xc_perdew_zunger.F:17
xc_perdew_zunger::pz_lda_eval
subroutine, public pz_lda_eval(method, rho_set, deriv_set, order, pz_params)
Calculate the correlation energy and its derivatives wrt to rho (the electron density) up to 3rd orde...
Definition xc_perdew_zunger.F:137
xc_perdew_zunger::pz_lsd_eval
subroutine, public pz_lsd_eval(method, rho_set, deriv_set, order, pz_params)
Calculate the correlation energy and its derivatives wrt to rho (the electron density) up to 3rd orde...
Definition xc_perdew_zunger.F:269
xc_perdew_zunger::pz_info
subroutine, public pz_info(method, lsd, reference, shortform, needs, max_deriv)
Return some info on the functionals.
Definition xc_perdew_zunger.F:70
xc_rho_cflags_types
contains the structure
Definition xc_rho_cflags_types.F:14
xc_rho_cflags_types::xc_rho_cflags_setall
elemental subroutine, public xc_rho_cflags_setall(cflags, value)
sets all the flags to the given value
Definition xc_rho_cflags_types.F:63
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_tfw
Calculate the Thomas-Fermi kinetic energy functional plus the von Weizsaecker term.
Definition xc_tfw.F:16
xc_tfw::tfw_lda_info
subroutine, public tfw_lda_info(reference, shortform, needs, max_deriv)
...
Definition xc_tfw.F:81
xc_tfw::tfw_lda_eval
subroutine, public tfw_lda_eval(rho_set, deriv_set, order)
...
Definition xc_tfw.F:134
xc_tfw::tfw_lsd_info
subroutine, public tfw_lsd_info(reference, shortform, needs, max_deriv)
...
Definition xc_tfw.F:108
xc_tfw::tfw_lsd_eval
subroutine, public tfw_lsd_eval(rho_set, deriv_set, order)
...
Definition xc_tfw.F:244
xc_thomas_fermi
Calculate the Thomas-Fermi kinetic energy functional.
Definition xc_thomas_fermi.F:18
xc_thomas_fermi::thomas_fermi_lsd_eval
subroutine, public thomas_fermi_lsd_eval(rho_set, deriv_set, order)
...
Definition xc_thomas_fermi.F:184
xc_thomas_fermi::thomas_fermi_lda_eval
subroutine, public thomas_fermi_lda_eval(rho_set, deriv_set, order)
...
Definition xc_thomas_fermi.F:122
xc_thomas_fermi::thomas_fermi_info
subroutine, public thomas_fermi_info(lsd, reference, shortform, needs, max_deriv)
...
Definition xc_thomas_fermi.F:81
xc_tpss
Calculates the tpss functional.
Definition xc_tpss.F:17
xc_tpss::tpss_lda_eval
subroutine, public tpss_lda_eval(rho_set, deriv_set, grad_deriv, tpss_params)
evaluates the tpss functional in the spin unpolarized (lda) case
Definition xc_tpss.F:109
xc_tpss::tpss_lda_info
subroutine, public tpss_lda_info(tpss_params, reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_tpss.F:60
xc_vwn
Calculate the LDA functional according to Vosk, Wilk and Nusair Literature: S. H. Vosko,...
Definition xc_vwn.F:21
xc_vwn::vwn_lda_info
subroutine, public vwn_lda_info(reference, shortform, needs, max_deriv)
...
Definition xc_vwn.F:115
xc_vwn::vwn_lda_eval
subroutine, public vwn_lda_eval(rho_set, deriv_set, order, vwn_params)
...
Definition xc_vwn.F:167
xc_vwn::vwn_lsd_eval
subroutine, public vwn_lsd_eval(rho_set, deriv_set, order, vwn_params)
...
Definition xc_vwn.F:525
xc_vwn::vwn_lsd_info
subroutine, public vwn_lsd_info(reference, shortform, needs, max_deriv)
...
Definition xc_vwn.F:141
xc_xalpha
Calculate the local exchange functional.
Definition xc_xalpha.F:19
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
xc_xbecke88_long_range
calculates the longrange part of Becke 88 exchange functional
Definition xc_xbecke88_long_range.F:14
xc_xbecke88_long_range::xb88_lr_lda_eval
subroutine, public xb88_lr_lda_eval(rho_set, deriv_set, grad_deriv, xb88_lr_params)
evaluates the becke 88 longrange exchange functional for lda
Definition xc_xbecke88_long_range.F:123
xc_xbecke88_long_range::xb88_lr_lsd_info
subroutine, public xb88_lr_lsd_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_xbecke88_long_range.F:90
xc_xbecke88_long_range::xb88_lr_lda_info
subroutine, public xb88_lr_lda_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_xbecke88_long_range.F:60
xc_xbecke88_long_range::xb88_lr_lsd_eval
subroutine, public xb88_lr_lsd_eval(rho_set, deriv_set, grad_deriv, xb88_lr_params)
evaluates the becke 88 longrange exchange functional for lsd
Definition xc_xbecke88_long_range.F:838
xc_xbecke88_lr_adiabatic
Calculates the density_scaled BECKE88 long-range functional when used in adiabatic hybrids....
Definition xc_xbecke88_lr_adiabatic.F:20
xc_xbecke88_lr_adiabatic::xb88_lr_adiabatic_lda_eval
subroutine, public xb88_lr_adiabatic_lda_eval(rho_set, deriv_set, grad_deriv, xb88_lr_ad_params)
evaluates the becke 88 longrange exchange functional for lda
Definition xc_xbecke88_lr_adiabatic.F:130
xc_xbecke88_lr_adiabatic::xb88_lr_adiabatic_lda_info
subroutine, public xb88_lr_adiabatic_lda_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_xbecke88_lr_adiabatic.F:67
xc_xbecke88_lr_adiabatic::xb88_lr_adiabatic_lsd_eval
subroutine, public xb88_lr_adiabatic_lsd_eval(rho_set, deriv_set, grad_deriv, xb88_lr_ad_params)
evaluates the becke 88 longrange exchange functional for lsd
Definition xc_xbecke88_lr_adiabatic.F:2850
xc_xbecke88_lr_adiabatic::xb88_lr_adiabatic_lsd_info
subroutine, public xb88_lr_adiabatic_lsd_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_xbecke88_lr_adiabatic.F:97
xc_xbecke88
calculates the Becke 88 exchange functional
Definition xc_xbecke88.F:14
xc_xbecke88::xb88_lsd_info
subroutine, public xb88_lsd_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_xbecke88.F:90
xc_xbecke88::xb88_lda_eval
subroutine, public xb88_lda_eval(rho_set, deriv_set, grad_deriv, xb88_params)
evaluates the becke 88 exchange functional for lda
Definition xc_xbecke88.F:124
xc_xbecke88::xb88_lsd_eval
subroutine, public xb88_lsd_eval(rho_set, deriv_set, grad_deriv, xb88_params)
evaluates the becke 88 exchange functional for lsd
Definition xc_xbecke88.F:637
xc_xbecke88::xb88_lda_info
subroutine, public xb88_lda_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_xbecke88.F:59
xc_xbecke_roussel
Calculates the exchange energy based on the Becke-Roussel exchange hole. Takes advantage of an analyt...
Definition xc_xbecke_roussel.F:18
xc_xbecke_roussel::xbecke_roussel_lsd_eval
subroutine, public xbecke_roussel_lsd_eval(rho_set, deriv_set, grad_deriv, br_params)
evaluates the Becke Roussel exchange functional for lda
Definition xc_xbecke_roussel.F:361
xc_xbecke_roussel::xbecke_roussel_lda_info
subroutine, public xbecke_roussel_lda_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_xbecke_roussel.F:91
xc_xbecke_roussel::xbecke_roussel_lda_eval
subroutine, public xbecke_roussel_lda_eval(rho_set, deriv_set, grad_deriv, br_params)
evaluates the Becke Roussel exchange functional for lda
Definition xc_xbecke_roussel.F:164
xc_xbecke_roussel::xbecke_roussel_lsd_info
subroutine, public xbecke_roussel_lsd_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_xbecke_roussel.F:127
xc_xbeef
calculates the Exchange contribution in the BEEF-vdW functional
Definition xc_xbeef.F:15
xc_xbeef::xbeef_lda_eval
subroutine, public xbeef_lda_eval(rho_set, deriv_set, grad_deriv, xbeef_params)
evaluates the beef exchange functional for lda
Definition xc_xbeef.F:137
xc_xbeef::xbeef_lsd_info
subroutine, public xbeef_lsd_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_xbeef.F:104
xc_xbeef::xbeef_lda_info
subroutine, public xbeef_lda_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_xbeef.F:73
xc_xbeef::xbeef_lsd_eval
subroutine, public xbeef_lsd_eval(rho_set, deriv_set, grad_deriv, xbeef_params)
evaluates the beef 88 exchange functional for lsd
Definition xc_xbeef.F:311
xc_xbr_pbe_lda_hole_t_c_lr
This functional is a combination of three different exchange hole models. The ingredients are:
Definition xc_xbr_pbe_lda_hole_t_c_lr.F:29
xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lsd_eval
subroutine, public xbr_pbe_lda_hole_tc_lr_lsd_eval(rho_set, deriv_set, grad_deriv, params)
Intermediate routine that gets grids, derivatives and some params.
Definition xc_xbr_pbe_lda_hole_t_c_lr.F:437
xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lda_eval
subroutine, public xbr_pbe_lda_hole_tc_lr_lda_eval(rho_set, deriv_set, grad_deriv, params)
Intermediate routine that gets grids, derivatives and some params.
Definition xc_xbr_pbe_lda_hole_t_c_lr.F:180
xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lda_info
subroutine, public xbr_pbe_lda_hole_tc_lr_lda_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_xbr_pbe_lda_hole_t_c_lr.F:115
xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lsd_info
subroutine, public xbr_pbe_lda_hole_tc_lr_lsd_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_xbr_pbe_lda_hole_t_c_lr.F:147
xc_xlda_hole_t_c_lr
Calculates the lda exchange hole in a truncated coulomb potential. Can be used as longrange correctio...
Definition xc_xlda_hole_t_c_lr.F:16
xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lda_eval
subroutine, public xlda_hole_t_c_lr_lda_eval(rho_set, deriv_set, order, params)
evaluates the truncated lda exchange hole
Definition xc_xlda_hole_t_c_lr.F:127
xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lda_info
subroutine, public xlda_hole_t_c_lr_lda_info(reference, shortform, needs, max_deriv)
returns various information on the functional
Definition xc_xlda_hole_t_c_lr.F:67
xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lsd_eval
subroutine, public xlda_hole_t_c_lr_lsd_eval(rho_set, deriv_set, order, params)
evaluates the truncated lsd exchange hole. Calls the lda routine and applies spin scaling relation
Definition xc_xlda_hole_t_c_lr.F:308
xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lsd_info
subroutine, public xlda_hole_t_c_lr_lsd_info(reference, shortform, needs, max_deriv)
returns various information on the functional
Definition xc_xlda_hole_t_c_lr.F:96
xc_xpbe_hole_t_c_lr
Calculates the exchange energy for the pbe hole model in a truncated coulomb potential,...
Definition xc_xpbe_hole_t_c_lr.F:17
xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lda_info
subroutine, public xpbe_hole_t_c_lr_lda_info(reference, shortform, needs, max_deriv)
returns various information on the functional
Definition xc_xpbe_hole_t_c_lr.F:91
xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lda_eval
subroutine, public xpbe_hole_t_c_lr_lda_eval(rho_set, deriv_set, order, params)
evaluates the pbe-hole exchange in a truncated coulomb potential
Definition xc_xpbe_hole_t_c_lr.F:154
xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lsd_eval
subroutine, public xpbe_hole_t_c_lr_lsd_eval(rho_set, deriv_set, order, params)
evaluates the pbe-hole exchange in a truncated coulomb potential
Definition xc_xpbe_hole_t_c_lr.F:304
xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lsd_info
subroutine, public xpbe_hole_t_c_lr_lsd_info(reference, shortform, needs, max_deriv)
returns various information on the functional
Definition xc_xpbe_hole_t_c_lr.F:121
xc_xwpbe
Calculates short range exchange part for wPBE functional and averaged PBE exchange-hole functional (o...
Definition xc_xwpbe.F:15
xc_xwpbe::xwpbe_lda_eval
subroutine, public xwpbe_lda_eval(rho_set, deriv_set, order, xwpbe_params)
evaluates the screened hole averaged PBE exchange functional for lda
Definition xc_xwpbe.F:150
xc_xwpbe::xwpbe_lsd_eval
subroutine, public xwpbe_lsd_eval(rho_set, deriv_set, order, xwpbe_params)
evaluates the screened hole averaged PBE exchange functional for lsd
Definition xc_xwpbe.F:5255
xc_xwpbe::xwpbe_lda_info
subroutine, public xwpbe_lda_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_xwpbe.F:113
xc_xwpbe::xwpbe_lsd_info
subroutine, public xwpbe_lsd_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_xwpbe.F:5220
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
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_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