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xc_derivatives.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 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: default_string_length,&
15 dp
16 USE string_utilities, ONLY: uppercase
17 USE xc_b97, ONLY: b97_lda_eval,&
18 b97_lda_info,&
19 b97_lsd_eval,&
20 b97_lsd_info
21 USE xc_cs1, ONLY: cs1_lda_eval,&
22 cs1_lda_info,&
23 cs1_lsd_eval,&
24 cs1_lsd_info
25 USE xc_derivative_set_types, ONLY: xc_derivative_set_type
26 USE xc_exchange_gga, ONLY: xgga_eval,&
27 xgga_info
28 USE xc_gauxc_functional, ONLY: skala_info
29 USE xc_hcth, ONLY: hcth_lda_eval,&
30 hcth_lda_info
31 USE xc_ke_gga, ONLY: ke_gga_info,&
32 ke_gga_lda_eval,&
33 ke_gga_lsd_eval
34 USE xc_libxc, ONLY: libxc_spin_polarized_eval,&
35 libxc_spin_polarized_info,&
36 libxc_spin_unpolarized_eval,&
37 libxc_spin_unpolarized_info
38 USE xc_lyp, ONLY: lyp_lda_eval,&
39 lyp_lda_info,&
40 lyp_lsd_eval,&
41 lyp_lsd_info
42 USE xc_lyp_adiabatic, ONLY: lyp_adiabatic_lda_eval,&
43 lyp_adiabatic_lda_info,&
44 lyp_adiabatic_lsd_eval,&
45 lyp_adiabatic_lsd_info
46 USE xc_optx, ONLY: optx_lda_eval,&
47 optx_lda_info,&
48 optx_lsd_eval,&
49 optx_lsd_info
50 USE xc_pade, ONLY: pade_info,&
51 pade_init,&
52 pade_lda_pw_eval,&
53 pade_lsd_pw_eval
54 USE xc_pbe, ONLY: pbe_lda_eval,&
55 pbe_lda_info,&
56 pbe_lsd_eval,&
57 pbe_lsd_info
58 USE xc_perdew86, ONLY: p86_lda_eval,&
59 p86_lda_info
60 USE xc_perdew_wang, ONLY: perdew_wang_info,&
61 perdew_wang_lda_eval,&
62 perdew_wang_lsd_eval
63 USE xc_perdew_zunger, ONLY: pz_info,&
64 pz_lda_eval,&
65 pz_lsd_eval
66 USE xc_rho_cflags_types, ONLY: xc_rho_cflags_setall,&
67 xc_rho_cflags_type
68 USE xc_rho_set_types, ONLY: xc_rho_set_get,&
69 xc_rho_set_type
70 USE xc_tfw, ONLY: tfw_lda_eval,&
71 tfw_lda_info,&
72 tfw_lsd_eval,&
73 tfw_lsd_info
74 USE xc_thomas_fermi, ONLY: thomas_fermi_info,&
75 thomas_fermi_lda_eval,&
76 thomas_fermi_lsd_eval
77 USE xc_tpss, ONLY: tpss_lda_eval,&
78 tpss_lda_info
79 USE xc_vwn, ONLY: vwn_lda_eval,&
80 vwn_lda_info,&
81 vwn_lsd_eval,&
82 vwn_lsd_info
83 USE xc_xalpha, ONLY: xalpha_info,&
84 xalpha_lda_eval,&
85 xalpha_lsd_eval
86 USE xc_xbecke88, ONLY: xb88_lda_eval,&
87 xb88_lda_info,&
88 xb88_lsd_eval,&
89 xb88_lsd_info
90 USE xc_xbecke88_long_range, ONLY: xb88_lr_lda_eval,&
91 xb88_lr_lda_info,&
92 xb88_lr_lsd_eval,&
93 xb88_lr_lsd_info
94 USE xc_xbecke88_lr_adiabatic, ONLY: xb88_lr_adiabatic_lda_eval,&
95 xb88_lr_adiabatic_lda_info,&
96 xb88_lr_adiabatic_lsd_eval,&
97 xb88_lr_adiabatic_lsd_info
98 USE xc_xbecke_roussel, ONLY: xbecke_roussel_lda_eval,&
99 xbecke_roussel_lda_info,&
100 xbecke_roussel_lsd_eval,&
101 xbecke_roussel_lsd_info
102 USE xc_xbeef, ONLY: xbeef_lda_eval,&
103 xbeef_lda_info,&
104 xbeef_lsd_eval,&
105 xbeef_lsd_info
106 USE xc_xbr_pbe_lda_hole_t_c_lr, ONLY: xbr_pbe_lda_hole_tc_lr_lda_eval,&
107 xbr_pbe_lda_hole_tc_lr_lda_info,&
108 xbr_pbe_lda_hole_tc_lr_lsd_eval,&
109 xbr_pbe_lda_hole_tc_lr_lsd_info
110 USE xc_xlda_hole_t_c_lr, ONLY: xlda_hole_t_c_lr_lda_eval,&
111 xlda_hole_t_c_lr_lda_info,&
112 xlda_hole_t_c_lr_lsd_eval,&
113 xlda_hole_t_c_lr_lsd_info
114 USE xc_xpbe_hole_t_c_lr, ONLY: xpbe_hole_t_c_lr_lda_eval,&
115 xpbe_hole_t_c_lr_lda_info,&
116 xpbe_hole_t_c_lr_lsd_eval,&
117 xpbe_hole_t_c_lr_lsd_info
118 USE xc_xwpbe, ONLY: xwpbe_lda_eval,&
119 xwpbe_lda_info,&
120 xwpbe_lsd_eval,&
121 xwpbe_lsd_info
122#include "../base/base_uses.f90"
123
124 IMPLICIT NONE
125
126 PRIVATE
127
128 LOGICAL, PARAMETER :: debug_this_module = .false.
129 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_derivatives'
130
131 PUBLIC :: xc_functional_get_info, xc_functionals_eval, xc_functionals_get_needs
132
133CONTAINS
134
135! **************************************************************************************************
136!> \brief get the information about the given functional
137!> \param functional the functional you want info about
138!> \param lsd if you are using lsd or lda
139!> \param reference the reference to the acticle where the functional is
140!> explained
141!> \param shortform the short definition of the functional
142!> \param needs the flags corresponding to the inputs needed by this
143!> functional are set to true (the flags not needed aren't touched)
144!> \param max_deriv the maximal derivative available
145!> \param print_warn whether to print warnings (mainly relevant for libxc)
146!> \author fawzi
147! **************************************************************************************************
148 SUBROUTINE xc_functional_get_info(functional, lsd, reference, shortform, &
149 needs, max_deriv, print_warn)
150 TYPE(section_vals_type), POINTER :: functional
151 LOGICAL, INTENT(in) :: lsd
152 CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
153 TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
154 INTEGER, INTENT(out), OPTIONAL :: max_deriv
155 LOGICAL, INTENT(IN), OPTIONAL :: print_warn
156
157 INTEGER :: i_param
158 REAL(kind=dp) :: r_param
159
160 cpassert(ASSOCIATED(functional))
161 SELECT CASE (functional%section%name)
162 CASE ("BECKE97")
163 IF (lsd) THEN
164 CALL b97_lsd_info(reference=reference, shortform=shortform, &
165 needs=needs, max_deriv=max_deriv, b97_params=functional)
166 ELSE
167 CALL b97_lda_info(reference=reference, shortform=shortform, &
168 needs=needs, max_deriv=max_deriv, b97_params=functional)
169 END IF
170 CASE ("BECKE88_LR_ADIABATIC")
171 IF (lsd) THEN
172 CALL xb88_lr_adiabatic_lsd_info(reference=reference, shortform=shortform, &
173 needs=needs, max_deriv=max_deriv)
174 ELSE
175 CALL xb88_lr_adiabatic_lda_info(reference=reference, shortform=shortform, &
176 needs=needs, max_deriv=max_deriv)
177 END IF
178 CASE ("LYP_ADIABATIC")
179 IF (lsd) THEN
180 CALL lyp_adiabatic_lsd_info(reference=reference, shortform=shortform, &
181 needs=needs, max_deriv=max_deriv)
182 ELSE
183 CALL lyp_adiabatic_lda_info(reference=reference, shortform=shortform, &
184 needs=needs, max_deriv=max_deriv)
185 END IF
186 CASE ("BEEF")
187 IF (lsd) THEN
188 CALL xbeef_lsd_info(reference=reference, shortform=shortform, &
189 needs=needs, max_deriv=max_deriv)
190 ELSE
191 CALL xbeef_lda_info(reference=reference, shortform=shortform, &
192 needs=needs, max_deriv=max_deriv)
193 END IF
194 CASE ("BECKE88")
195 IF (lsd) THEN
196 CALL xb88_lsd_info(reference=reference, shortform=shortform, &
197 needs=needs, max_deriv=max_deriv)
198 ELSE
199 CALL xb88_lda_info(reference=reference, shortform=shortform, &
200 needs=needs, max_deriv=max_deriv)
201 END IF
202 CASE ("BECKE88_LR")
203 IF (lsd) THEN
204 CALL xb88_lr_lsd_info(reference=reference, shortform=shortform, &
205 needs=needs, max_deriv=max_deriv)
206 ELSE
207 CALL xb88_lr_lda_info(reference=reference, shortform=shortform, &
208 needs=needs, max_deriv=max_deriv)
209 END IF
210 CASE ("LYP")
211 IF (lsd) THEN
212 CALL lyp_lsd_info(reference=reference, shortform=shortform, &
213 needs=needs, max_deriv=max_deriv)
214 ELSE
215 CALL lyp_lda_info(reference=reference, shortform=shortform, &
216 needs=needs, max_deriv=max_deriv)
217 END IF
218 CASE ("PADE")
219 CALL pade_info(reference, shortform, lsd=lsd, needs=needs)
220 CASE ("HCTH")
221 CALL section_vals_val_get(functional, "PARAMETER_SET", i_val=i_param)
222 cpassert(.NOT. lsd)
223 CALL hcth_lda_info(i_param, reference, shortform, needs, max_deriv)
224 CASE ("OPTX")
225 IF (lsd) THEN
226 CALL optx_lsd_info(reference, shortform, needs, max_deriv)
227 ELSE
228 CALL optx_lda_info(reference, shortform, needs, max_deriv)
229 END IF
230 CASE ("CS1")
231 IF (lsd) THEN
232 CALL cs1_lsd_info(reference, shortform, needs, max_deriv)
233 ELSE
234 CALL cs1_lda_info(reference, shortform, needs=needs, max_deriv=max_deriv)
235 END IF
236 CASE ("XGGA")
237 CALL section_vals_val_get(functional, "FUNCTIONAL", i_val=i_param)
238 CALL xgga_info(i_param, lsd, reference, shortform, needs, max_deriv)
239 CASE ("KE_GGA")
240 CALL section_vals_val_get(functional, "FUNCTIONAL", i_val=i_param)
241 CALL ke_gga_info(i_param, lsd, reference, shortform, needs, max_deriv)
242 CASE ("P86C")
243 IF (lsd) THEN
244 cpabort("BP functional not implemented with LSD")
245 END IF
246 CALL p86_lda_info(reference, shortform, needs, max_deriv)
247 CASE ("PW92")
248 CALL section_vals_val_get(functional, "PARAMETRIZATION", i_val=i_param)
249 CALL section_vals_val_get(functional, "SCALE", r_val=r_param)
250 CALL perdew_wang_info(i_param, lsd, reference, shortform, needs, max_deriv, &
251 r_param)
252 CASE ("PZ81")
253 CALL section_vals_val_get(functional, "PARAMETRIZATION", i_val=i_param)
254 CALL pz_info(i_param, lsd, reference, shortform, needs, max_deriv)
255 CASE ("TFW")
256 IF (lsd) THEN
257 CALL tfw_lsd_info(reference, shortform, needs, max_deriv)
258 ELSE
259 CALL tfw_lda_info(reference, shortform, needs, max_deriv)
260 END IF
261 CASE ("TF")
262 CALL thomas_fermi_info(lsd, reference, shortform, needs, max_deriv)
263 CASE ("VWN")
264 IF (lsd) THEN
265 CALL vwn_lsd_info(reference, shortform, needs, max_deriv)
266 ELSE
267 CALL vwn_lda_info(reference, shortform, needs, max_deriv)
268 END IF
269 CASE ("XALPHA")
270 CALL section_vals_val_get(functional, "XA", r_val=r_param)
271 CALL xalpha_info(lsd, reference, shortform, needs, max_deriv, &
272 xa_parameter=r_param)
273 CASE ("TPSS")
274 IF (lsd) THEN
275 cpabort("TPSS functional not implemented with LSD. Use the LIBXC version instead.")
276 ELSE
277 CALL tpss_lda_info(functional, reference, shortform, needs, max_deriv)
278 END IF
279 CASE ("PBE")
280 IF (lsd) THEN
281 CALL pbe_lsd_info(functional, reference, shortform, needs, max_deriv)
282 ELSE
283 CALL pbe_lda_info(functional, reference, shortform, needs, max_deriv)
284 END IF
285 CASE ("GAUXC")
286 IF (gauxc_model_none_selected(functional)) THEN
287 CALL gauxc_model_none_xc_info(functional, lsd, reference, shortform, &
288 needs, max_deriv, print_warn)
289 ELSE
290 CALL skala_info(functional, lsd, reference, shortform, needs, max_deriv)
291 ! Note: SKALA functional routes through apply_gauxc in qs_ks_methods.F
292 ! when USE_GAUXC = .TRUE. (requires dft_control%use_gauxc to be set)
293 END IF
294 CASE ("XWPBE")
295 IF (lsd) THEN
296 CALL xwpbe_lsd_info(reference, shortform, needs, max_deriv)
297 ELSE
298 CALL xwpbe_lda_info(reference, shortform, needs, max_deriv)
299 END IF
300 CASE ("BECKE_ROUSSEL")
301 IF (lsd) THEN
302 CALL xbecke_roussel_lsd_info(reference, shortform, needs, max_deriv)
303 ELSE
304 CALL xbecke_roussel_lda_info(reference, shortform, needs, max_deriv)
305 END IF
306 CASE ("LDA_HOLE_T_C_LR")
307 IF (lsd) THEN
308 CALL xlda_hole_t_c_lr_lsd_info(reference, shortform, needs, max_deriv)
309 ELSE
310 CALL xlda_hole_t_c_lr_lda_info(reference, shortform, needs, max_deriv)
311 END IF
312 CASE ("PBE_HOLE_T_C_LR")
313 IF (lsd) THEN
314 CALL xpbe_hole_t_c_lr_lsd_info(reference, shortform, needs, max_deriv)
315 ELSE
316 CALL xpbe_hole_t_c_lr_lda_info(reference, shortform, needs, max_deriv)
317 END IF
318 CASE ("GV09")
319 IF (lsd) THEN
320 CALL xbr_pbe_lda_hole_tc_lr_lsd_info(reference, shortform, needs, max_deriv)
321 ELSE
322 CALL xbr_pbe_lda_hole_tc_lr_lda_info(reference, shortform, needs, max_deriv)
323 END IF
324 CASE default
325 ! If the functional has not been implemented internally, it's from LibXC
326 IF (lsd) THEN
327 CALL libxc_spin_polarized_info(functional, reference, shortform, needs, max_deriv, print_warn)
328 ELSE
329 CALL libxc_spin_unpolarized_info(functional, reference, shortform, needs, max_deriv, print_warn)
330 END IF
331 END SELECT
332 END SUBROUTINE xc_functional_get_info
333
334! **************************************************************************************************
335!> \brief evaluate a functional (and its derivatives)
336!> \param functional a section that describes the functional to be added
337!> \param lsd if a local spin desnity is performed
338!> \param rho_set a rho set where all the arguments needed by this functional
339!> should be valid (which argument are needed can be found with
340!> xc_functional_get_info)
341!> \param deriv_set place where to store the functional derivatives (they are
342!> added to the derivatives)
343!> \param deriv_order degree of the derivative that should be evaluated,
344!> if positive all the derivatives up to the given degree are evaluated,
345!> if negative only the given degree is requested (but to simplify
346!> the code all the derivatives might be calculated, you should ignore
347!> them when adding derivatives of various functionals they might contain
348!> the derivative of just one functional)
349!> \par History
350!> 11.2003 created [fawzi]
351!> \author fawzi
352! **************************************************************************************************
353 SUBROUTINE xc_functional_eval(functional, lsd, rho_set, deriv_set, deriv_order)
354
355 TYPE(section_vals_type), POINTER :: functional
356 LOGICAL, INTENT(in) :: lsd
357 TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
358 TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
359 INTEGER, INTENT(IN) :: deriv_order
360
361 CHARACTER(len=*), PARAMETER :: abort_message_skala = &
362 "GauXC functionals are evaluated only through the QS GauXC path. "// &
363 "Higher XC derivatives for response and kernel properties are not implemented.", &
364 routinen = 'xc_functional_eval'
365
366 INTEGER :: handle, i_param
367 LOGICAL :: fun_active
368 REAL(kind=dp) :: density_cut, gradient_cut, r_param
369
370 CALL timeset(routinen, handle)
371
372 CALL xc_rho_set_get(rho_set, rho_cutoff=density_cut, &
373 drho_cutoff=gradient_cut)
374 CALL section_vals_val_get(functional, "_SECTION_PARAMETERS_", &
375 l_val=fun_active)
376 IF (.NOT. fun_active) THEN
377 CALL timestop(handle)
378 RETURN
379 END IF
380
381 IF (deriv_order < 0) THEN
382 cpabort("Negative orders of derivative not allowed!")
383 END IF
384
385 SELECT CASE (functional%section%name)
386 CASE ("BECKE97")
387 IF (lsd) THEN
388 CALL b97_lsd_eval(rho_set, deriv_set, deriv_order, functional)
389 ELSE
390 CALL b97_lda_eval(rho_set, deriv_set, deriv_order, functional)
391 END IF
392 CASE ("BECKE88_LR_ADIABATIC")
393 IF (lsd) THEN
394 CALL xb88_lr_adiabatic_lsd_eval(rho_set, deriv_set, deriv_order, functional)
395 ELSE
396 CALL xb88_lr_adiabatic_lda_eval(rho_set, deriv_set, deriv_order, functional)
397 END IF
398 CASE ("LYP_ADIABATIC")
399 IF (lsd) THEN
400 CALL lyp_adiabatic_lsd_eval(rho_set, deriv_set, deriv_order, functional)
401 ELSE
402 CALL lyp_adiabatic_lda_eval(rho_set, deriv_set, deriv_order, functional)
403 END IF
404 CASE ("BECKE88")
405 IF (lsd) THEN
406 CALL xb88_lsd_eval(rho_set, deriv_set, deriv_order, functional)
407 ELSE
408 CALL xb88_lda_eval(rho_set, deriv_set, deriv_order, functional)
409 END IF
410 CASE ("BEEF")
411 IF (lsd) THEN
412 CALL xbeef_lsd_eval(rho_set, deriv_set, deriv_order, functional)
413 ELSE
414 CALL xbeef_lda_eval(rho_set, deriv_set, deriv_order, functional)
415 END IF
416 CASE ("BECKE88_LR")
417 IF (lsd) THEN
418 CALL xb88_lr_lsd_eval(rho_set, deriv_set, deriv_order, functional)
419 ELSE
420 CALL xb88_lr_lda_eval(rho_set, deriv_set, deriv_order, functional)
421 END IF
422 CASE ("LYP")
423 IF (lsd) THEN
424 CALL lyp_lsd_eval(rho_set, deriv_set, deriv_order, functional)
425 ELSE
426 CALL lyp_lda_eval(rho_set, deriv_set, deriv_order, functional)
427 END IF
428 CASE ("PADE")
429 CALL pade_init(density_cut)
430 IF (lsd) THEN
431 CALL pade_lsd_pw_eval(deriv_set, rho_set, deriv_order)
432 ELSE
433 CALL pade_lda_pw_eval(deriv_set, rho_set, deriv_order)
434 END IF
435 CASE ("HCTH")
436 cpassert(.NOT. lsd)
437 CALL section_vals_val_get(functional, "PARAMETER_SET", i_val=i_param)
438 CALL hcth_lda_eval(i_param, rho_set, deriv_set, deriv_order)
439 CASE ("OPTX")
440 IF (lsd) THEN
441 CALL optx_lsd_eval(rho_set, deriv_set, deriv_order, functional)
442 ELSE
443 CALL optx_lda_eval(rho_set, deriv_set, deriv_order, functional)
444 END IF
445 CASE ("CS1")
446 IF (lsd) THEN
447 CALL cs1_lsd_eval(rho_set, deriv_set, deriv_order)
448 ELSE
449 CALL cs1_lda_eval(rho_set, deriv_set, deriv_order)
450 END IF
451 CASE ("XGGA")
452 CALL section_vals_val_get(functional, "FUNCTIONAL", i_val=i_param)
453 CALL xgga_eval(i_param, lsd, rho_set, deriv_set, deriv_order)
454 CASE ("KE_GGA")
455 CALL section_vals_val_get(functional, "FUNCTIONAL", i_val=i_param)
456 IF (lsd) THEN
457 CALL ke_gga_lsd_eval(i_param, rho_set, deriv_set, deriv_order)
458 ELSE
459 CALL ke_gga_lda_eval(i_param, rho_set, deriv_set, deriv_order)
460 END IF
461 CASE ("P86C")
462 cpassert(.NOT. lsd)
463 CALL p86_lda_eval(rho_set, deriv_set, deriv_order, functional)
464 CASE ("PW92")
465 CALL section_vals_val_get(functional, "PARAMETRIZATION", i_val=i_param)
466 CALL section_vals_val_get(functional, "SCALE", r_val=r_param)
467 IF (lsd) THEN
468 CALL perdew_wang_lsd_eval(i_param, rho_set, deriv_set, deriv_order, &
469 r_param)
470 ELSE
471 CALL perdew_wang_lda_eval(i_param, rho_set, deriv_set, deriv_order, &
472 r_param)
473 END IF
474 CASE ("PZ81")
475 CALL section_vals_val_get(functional, "PARAMETRIZATION", i_val=i_param)
476 IF (lsd) THEN
477 CALL pz_lsd_eval(i_param, rho_set, deriv_set, deriv_order, functional)
478 ELSE
479 CALL pz_lda_eval(i_param, rho_set, deriv_set, deriv_order, functional)
480 END IF
481 CASE ("TFW")
482 IF (lsd) THEN
483 CALL tfw_lsd_eval(rho_set, deriv_set, deriv_order)
484 ELSE
485 CALL tfw_lda_eval(rho_set, deriv_set, deriv_order)
486 END IF
487 CASE ("TF")
488 IF (lsd) THEN
489 CALL thomas_fermi_lsd_eval(rho_set, deriv_set, deriv_order)
490 ELSE
491 CALL thomas_fermi_lda_eval(rho_set, deriv_set, deriv_order)
492 END IF
493 CASE ("VWN")
494 IF (lsd) THEN
495 CALL vwn_lsd_eval(rho_set, deriv_set, deriv_order, functional)
496 ELSE
497 CALL vwn_lda_eval(rho_set, deriv_set, deriv_order, functional)
498 END IF
499 CASE ("XALPHA")
500 CALL section_vals_val_get(functional, "XA", r_val=r_param)
501 IF (lsd) THEN
502 CALL xalpha_lsd_eval(rho_set, deriv_set, deriv_order, &
503 xa_parameter=r_param, xa_params=functional)
504 ELSE
505 CALL xalpha_lda_eval(rho_set, deriv_set, deriv_order, &
506 xa_parameter=r_param, xa_params=functional)
507 END IF
508 CASE ("TPSS")
509 IF (lsd) THEN
510 cpabort("TPSS functional not implemented with LSD. Use the LIBXC version instead.")
511 ELSE
512 CALL tpss_lda_eval(rho_set, deriv_set, deriv_order, functional)
513 END IF
514 CASE ("PBE")
515 IF (lsd) THEN
516 CALL pbe_lsd_eval(rho_set, deriv_set, deriv_order, functional)
517 ELSE
518 CALL pbe_lda_eval(rho_set, deriv_set, deriv_order, functional)
519 END IF
520 CASE ("GAUXC")
521 IF (gauxc_model_none_selected(functional)) THEN
522 CALL gauxc_model_none_xc_eval(functional, lsd, rho_set, deriv_set, deriv_order)
523 ELSE
524 cpabort(abort_message_skala)
525 END IF
526 CASE ("XWPBE")
527 IF (lsd) THEN
528 CALL xwpbe_lsd_eval(rho_set, deriv_set, deriv_order, functional)
529 ELSE
530 CALL xwpbe_lda_eval(rho_set, deriv_set, deriv_order, functional)
531 END IF
532 CASE ("BECKE_ROUSSEL")
533 IF (lsd) THEN
534 CALL xbecke_roussel_lsd_eval(rho_set, deriv_set, deriv_order, functional)
535 ELSE
536 CALL xbecke_roussel_lda_eval(rho_set, deriv_set, deriv_order, functional)
537 END IF
538 CASE ("LDA_HOLE_T_C_LR")
539 IF (lsd) THEN
540 CALL xlda_hole_t_c_lr_lsd_eval(rho_set, deriv_set, deriv_order, functional)
541 ELSE
542 CALL xlda_hole_t_c_lr_lda_eval(rho_set, deriv_set, deriv_order, functional)
543 END IF
544 CASE ("PBE_HOLE_T_C_LR")
545 IF (lsd) THEN
546 CALL xpbe_hole_t_c_lr_lsd_eval(rho_set, deriv_set, deriv_order, functional)
547 ELSE
548 CALL xpbe_hole_t_c_lr_lda_eval(rho_set, deriv_set, deriv_order, functional)
549 END IF
550 CASE ("GV09")
551 IF (lsd) THEN
552 CALL xbr_pbe_lda_hole_tc_lr_lsd_eval(rho_set, deriv_set, deriv_order, &
553 functional)
554 ELSE
555 CALL xbr_pbe_lda_hole_tc_lr_lda_eval(rho_set, deriv_set, deriv_order, &
556 functional)
557 END IF
558 CASE default
559 ! If functional not natively supported, ask LibXC
560 IF (lsd) THEN
561 CALL libxc_spin_polarized_eval(rho_set, deriv_set, deriv_order, functional)
562 ELSE
563 CALL libxc_spin_unpolarized_eval(rho_set, deriv_set, deriv_order, functional)
564 END IF
565 END SELECT
566
567 CALL timestop(handle)
568 END SUBROUTINE xc_functional_eval
569
570! **************************************************************************************************
571!> \brief true for GAUXC sections that wrap a conventional LibXC functional
572!> \param functional the GAUXC section
573!> \return whether MODEL NONE is active
574! **************************************************************************************************
575 FUNCTION gauxc_model_none_selected(functional)
576 TYPE(section_vals_type), POINTER :: functional
577 LOGICAL :: gauxc_model_none_selected
578
579 CHARACTER(LEN=default_string_length) :: model_key, model_name, xc_fun_name, &
580 xc_key
581
582 CALL section_vals_val_get(functional, "MODEL", c_val=model_name)
583 CALL section_vals_val_get(functional, "FUNCTIONAL", c_val=xc_fun_name)
584 model_key = adjustl(model_name)
585 xc_key = adjustl(xc_fun_name)
586 CALL uppercase(model_key)
587 CALL uppercase(xc_key)
588 gauxc_model_none_selected = (trim(model_key) == "" .OR. trim(model_key) == "NONE" .OR. &
589 trim(model_key) == trim(xc_key))
590 END FUNCTION gauxc_model_none_selected
591
592! **************************************************************************************************
593!> \brief map GAUXC MODEL NONE shorthand names to LibXC exchange/correlation components
594!> \param functional the GAUXC section
595!> \param xc_fun_name the GAUXC FUNCTIONAL value
596!> \param libxc_names LibXC section names to evaluate and add
597!> \param nfunc number of LibXC components
598! **************************************************************************************************
599 SUBROUTINE gauxc_model_none_libxc_names(functional, xc_fun_name, libxc_names, nfunc)
600 TYPE(section_vals_type), POINTER :: functional
601 CHARACTER(LEN=*), INTENT(OUT) :: xc_fun_name
602 CHARACTER(LEN=*), DIMENSION(:), INTENT(OUT) :: libxc_names
603 INTEGER, INTENT(OUT) :: nfunc
604
605 CHARACTER(LEN=default_string_length) :: xc_key
606
607 CALL section_vals_val_get(functional, "FUNCTIONAL", c_val=xc_fun_name)
608 xc_key = adjustl(xc_fun_name)
609 CALL uppercase(xc_key)
610 libxc_names(:) = ""
611 SELECT CASE (trim(xc_key))
612 CASE ("LDA", "PADE")
613 nfunc = 2
614 libxc_names(1) = "LDA_X"
615 libxc_names(2) = "LDA_C_PW"
616 CASE ("VWN")
617 nfunc = 2
618 libxc_names(1) = "LDA_X"
619 libxc_names(2) = "LDA_C_VWN"
620 CASE ("PBE")
621 nfunc = 2
622 libxc_names(1) = "GGA_X_PBE"
623 libxc_names(2) = "GGA_C_PBE"
624 CASE ("BLYP")
625 nfunc = 2
626 libxc_names(1) = "GGA_X_B88"
627 libxc_names(2) = "GGA_C_LYP"
628 CASE ("BP")
629 nfunc = 2
630 libxc_names(1) = "GGA_X_B88"
631 libxc_names(2) = "GGA_C_P86"
632 CASE ("TPSS")
633 nfunc = 2
634 libxc_names(1) = "MGGA_X_TPSS"
635 libxc_names(2) = "MGGA_C_TPSS"
636 CASE ("R2SCAN")
637 nfunc = 2
638 libxc_names(1) = "MGGA_X_R2SCAN"
639 libxc_names(2) = "MGGA_C_R2SCAN"
640 CASE DEFAULT
641 nfunc = 1
642 libxc_names(1) = trim(xc_key)
643 END SELECT
644 END SUBROUTINE gauxc_model_none_libxc_names
645
646! **************************************************************************************************
647!> \brief needs information for GAUXC MODEL NONE one-center GAPW corrections
648!> \param functional the GAUXC section
649!> \param lsd whether spin-polarized derivatives are needed
650!> \param reference reference string for the wrapped functional
651!> \param shortform short name for printout
652!> \param needs density ingredients needed by the wrapped functional
653!> \param max_deriv maximum implemented derivative order
654!> \param print_warn whether LibXC should print development warnings
655! **************************************************************************************************
656 SUBROUTINE gauxc_model_none_xc_info(functional, lsd, reference, shortform, &
657 needs, max_deriv, print_warn)
658 TYPE(section_vals_type), POINTER :: functional
659 LOGICAL, INTENT(in) :: lsd
660 CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
661 TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
662 INTEGER, INTENT(out), OPTIONAL :: max_deriv
663 LOGICAL, INTENT(IN), OPTIONAL :: print_warn
664
665 CHARACTER(LEN=default_string_length) :: libxc_names(2), xc_fun_name
666 INTEGER :: ifunc, max_deriv_i, max_deriv_min, nfunc
667
668 CALL gauxc_model_none_libxc_names(functional, xc_fun_name, libxc_names, nfunc)
669 max_deriv_min = huge(max_deriv_min)
670 DO ifunc = 1, nfunc
671 IF (lsd) THEN
672 CALL libxc_spin_polarized_info(functional, needs=needs, max_deriv=max_deriv_i, &
673 print_warn=print_warn, &
674 func_name_override=trim(libxc_names(ifunc)))
675 ELSE
676 CALL libxc_spin_unpolarized_info(functional, needs=needs, max_deriv=max_deriv_i, &
677 print_warn=print_warn, &
678 func_name_override=trim(libxc_names(ifunc)))
679 END IF
680 max_deriv_min = min(max_deriv_min, max_deriv_i)
681 END DO
682 IF (PRESENT(max_deriv)) max_deriv = max_deriv_min
683 IF (PRESENT(reference)) THEN
684 reference = "Functional computed by GauXC (underlying: "//trim(xc_fun_name)//")"
685 END IF
686 IF (PRESENT(shortform)) shortform = "GAUXC ("//trim(xc_fun_name)//")"
687 END SUBROUTINE gauxc_model_none_xc_info
688
689! **************************************************************************************************
690!> \brief one-center GAPW correction evaluation for GAUXC MODEL NONE
691!> \param functional the GAUXC section
692!> \param lsd whether spin-polarized derivatives are evaluated
693!> \param rho_set density ingredients
694!> \param deriv_set derivative accumulator
695!> \param deriv_order derivative order to evaluate
696! **************************************************************************************************
697 SUBROUTINE gauxc_model_none_xc_eval(functional, lsd, rho_set, deriv_set, deriv_order)
698 TYPE(section_vals_type), POINTER :: functional
699 LOGICAL, INTENT(in) :: lsd
700 TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
701 TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
702 INTEGER, INTENT(IN) :: deriv_order
703
704 CHARACTER(LEN=default_string_length) :: libxc_names(2), xc_fun_name
705 INTEGER :: ifunc, nfunc
706
707 CALL gauxc_model_none_libxc_names(functional, xc_fun_name, libxc_names, nfunc)
708 DO ifunc = 1, nfunc
709 IF (lsd) THEN
710 CALL libxc_spin_polarized_eval(rho_set, deriv_set, deriv_order, functional, &
711 func_name_override=trim(libxc_names(ifunc)))
712 ELSE
713 CALL libxc_spin_unpolarized_eval(rho_set, deriv_set, deriv_order, functional, &
714 func_name_override=trim(libxc_names(ifunc)))
715 END IF
716 END DO
717 END SUBROUTINE gauxc_model_none_xc_eval
718
719! **************************************************************************************************
720!> \brief ...
721!> \param functionals a section containing the functional combination to be
722!> applied
723!> \param lsd if a local spin desnity is performed
724!> \param rho_set a rho set where all the arguments needed by this functional
725!> should be valid (which argument are needed can be found with
726!> xc_functional_get_info)
727!> \param deriv_set place where to store the functional derivatives (they are
728!> added to the derivatives)
729!> \param deriv_order degree of the derivative that should be evaluated,
730!> if positive all the derivatives up to the given degree are evaluated,
731!> if negative only the given degree is requested (but to simplify
732!> the code all the derivatives might be calculated, you should ignore
733!> them when adding derivatives of various functionals they might contain
734!> the derivative of just one functional)
735!> \author fawzi
736! **************************************************************************************************
737 SUBROUTINE xc_functionals_eval(functionals, lsd, rho_set, deriv_set, &
738 deriv_order)
739 TYPE(section_vals_type), POINTER :: functionals
740 LOGICAL, INTENT(in) :: lsd
741 TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
742 TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
743 INTEGER, INTENT(in) :: deriv_order
744
745 INTEGER :: ifun
746 TYPE(section_vals_type), POINTER :: xc_fun
747
748 cpassert(ASSOCIATED(functionals))
749 ifun = 0
750 DO
751 ifun = ifun + 1
752 xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
753 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
754 CALL xc_functional_eval(xc_fun, &
755 lsd=lsd, &
756 rho_set=rho_set, &
757 deriv_set=deriv_set, &
758 deriv_order=deriv_order)
759 END DO
760 END SUBROUTINE xc_functionals_eval
761
762! **************************************************************************************************
763!> \brief ...
764!> \param functionals a section containing the functional combination to be
765!> applied
766!> \param lsd if a local spin desnity is performed
767!> \param calc_potential set, if potential calculation will be carried out later.
768!> helps to save memory and flops. defaults to false.
769!> \return ...
770!> \author fawzi
771! **************************************************************************************************
772 FUNCTION xc_functionals_get_needs(functionals, lsd, calc_potential) &
773 result(needs)
774 TYPE(section_vals_type), POINTER :: functionals
775 LOGICAL, INTENT(in) :: lsd
776 LOGICAL, INTENT(in), OPTIONAL :: calc_potential
777 TYPE(xc_rho_cflags_type) :: needs
778
779 INTEGER :: ifun
780 LOGICAL :: my_calc_potential
781 TYPE(section_vals_type), POINTER :: xc_fun
782
783 my_calc_potential = .false.
784 IF (PRESENT(calc_potential)) my_calc_potential = calc_potential
785
786 cpassert(ASSOCIATED(functionals))
787 CALL xc_rho_cflags_setall(needs, .false.)
788
789 ifun = 0
790 DO
791 ifun = ifun + 1
792 xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
793 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
794 CALL xc_functional_get_info(xc_fun, lsd=lsd, needs=needs)
795 END DO
796
797 IF (my_calc_potential) THEN
798 IF (lsd) THEN
799 needs%rho_spin = .true.
800 needs%tau_spin = needs%tau_spin .OR. needs%tau
801 ELSE
802 needs%rho = .true.
803 END IF
804 IF (needs%norm_drho .OR. needs%norm_drho_spin) THEN
805 IF (lsd) THEN
806 needs%drho_spin = .true.
807 ELSE
808 needs%drho = .true.
809 END IF
810 END IF
811 END IF
812 END FUNCTION xc_functionals_get_needs
813
814END 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:791
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
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition string_utilities.F:3362
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:250
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:360
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:235
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:774
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:150
xc_derivatives::xc_functionals_eval
subroutine, public xc_functionals_eval(functionals, lsd, rho_set, deriv_set, deriv_order)
...
Definition xc_derivatives.F:739
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_gauxc_functional
Definition xc_gauxc_functional.F:12
xc_gauxc_functional::skala_info
subroutine, public skala_info(functional, lsd, reference, shortform, needs, max_deriv)
Return information about the Skala functional.
Definition xc_gauxc_functional.F:955
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:116
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:310
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:29
xc_libxc::libxc_spin_unpolarized_info
subroutine, public libxc_spin_unpolarized_info(libxc_params, reference, shortform, needs, max_deriv, print_warn, func_name_override)
info about the functional from libxc
Definition xc_libxc.F:373
xc_libxc::libxc_spin_unpolarized_eval
subroutine, public libxc_spin_unpolarized_eval(rho_set, deriv_set, grad_deriv, libxc_params, func_name_override)
evaluates the functional from libxc
Definition xc_libxc.F:887
xc_libxc::libxc_spin_polarized_info
subroutine, public libxc_spin_polarized_info(libxc_params, reference, shortform, needs, max_deriv, print_warn, func_name_override)
info about the functional from libxc
Definition xc_libxc.F:487
xc_libxc::libxc_spin_polarized_eval
subroutine, public libxc_spin_polarized_eval(rho_set, deriv_set, grad_deriv, libxc_params, func_name_override)
evaluates the functional from libxc
Definition xc_libxc.F:1444
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:323
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:541
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:122
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:165
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:108
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:142
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:278
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:1309
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:92
xc_perdew86::p86_lda_eval
subroutine, public p86_lda_eval(rho_set, deriv_set, order, p86_params)
...
Definition xc_perdew86.F:118
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:207
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:330
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:135
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:261
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:80
xc_tfw::tfw_lda_eval
subroutine, public tfw_lda_eval(rho_set, deriv_set, order)
...
Definition xc_tfw.F:133
xc_tfw::tfw_lsd_info
subroutine, public tfw_lsd_info(reference, shortform, needs, max_deriv)
...
Definition xc_tfw.F:107
xc_tfw::tfw_lsd_eval
subroutine, public tfw_lsd_eval(rho_set, deriv_set, order)
...
Definition xc_tfw.F:241
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:181
xc_thomas_fermi::thomas_fermi_lda_eval
subroutine, public thomas_fermi_lda_eval(rho_set, deriv_set, order)
...
Definition xc_thomas_fermi.F:121
xc_thomas_fermi::thomas_fermi_info
subroutine, public thomas_fermi_info(lsd, reference, shortform, needs, max_deriv)
...
Definition xc_thomas_fermi.F:80
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:107
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:468
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: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
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:121
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:832
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:128
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:2844
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:122
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:527
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:353
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:162
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:135
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:300
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:429
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:178
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:125
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:300
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:152
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:298
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:146
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:3002
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:112
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:2969
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
xc_derivative_set_types::xc_derivative_set_type
A derivative set contains the different derivatives of a xc-functional in form of a linked list.
Definition xc_derivative_set_types.F:48
xc_rho_cflags_types::xc_rho_cflags_type
contains a flag for each component of xc_rho_set, so that you can use it to tell which components you...
Definition xc_rho_cflags_types.F:48
xc_rho_set_types::xc_rho_set_type
represent a density, with all the representation and data needed to perform a functional evaluation
Definition xc_rho_set_types.F:78