Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Includes all necessary routines, functions and parameters from
10 : !> libxc. Provides CP2K routines/functions where the LibXC calling list
11 : !> is version dependent (>=4.0.3). The naming convention for such
12 : !> routines/functions is xc_f03_XXX --> 'xc_libxc_wrap_XXX'. All version
13 : !> independent routines/functions are just bypassed to higher level
14 : !> module file 'xc_libxc'.
15 : !>
16 : !> \par History
17 : !> 08.2015 created [A. Gloess (agloess)]
18 : !> 01.2018 refactoring [A. Gloess (agloess)]
19 : !> 10.2018/04.2019 added hyb_mgga [S. Simko, included by F. Stein]
20 : !> \author A. Gloess (agloess)
21 : ! **************************************************************************************************
22 : MODULE xc_libxc_wrap
23 : #if defined (__LIBXC)
24 : #include <xc_version.h>
25 : ! check for LibXC version
26 : #if (XC_MAJOR_VERSION < 5 || (XC_MAJOR_VERSION == 5 && XC_MINOR_VERSION < 1))
27 : This version of CP2K ONLY works with libxc versions 5.1.0 and above.
28 : Furthermore, -I${LIBXC_DIR}/include needs to be added to FCFLAGS.
29 : #else
30 : USE kinds, ONLY: dp
31 : USE xc_f03_lib_m, ONLY: xc_f03_func_end, &
32 : xc_f03_func_init, &
33 : xc_f03_functional_get_name, &
34 : xc_f03_func_set_ext_params, &
35 : xc_f03_func_set_dens_threshold, &
36 : xc_f03_func_set_tau_threshold, &
37 : xc_f03_version_string, &
38 : xc_f03_reference, &
39 : xc_f03_reference_doi, &
40 : xc_f03_functional_get_number, &
41 : xc_f03_available_functional_numbers, &
42 : xc_f03_available_functional_names, &
43 : xc_f03_maximum_name_length, &
44 : xc_f03_number_of_functionals, &
45 : !
46 : xc_f03_gga_exc, &
47 : xc_f03_gga_exc_vxc, &
48 : xc_f03_gga_exc_vxc_fxc, &
49 : xc_f03_gga_exc_vxc_fxc_kxc, &
50 : xc_f03_mgga_exc_vxc_fxc_kxc, &
51 : xc_f03_mgga_vxc_fxc_kxc, &
52 : xc_f03_gga_fxc, &
53 : xc_f03_gga_vxc, &
54 : xc_f03_gga_vxc_fxc, &
55 : xc_f03_gga_vxc_fxc_kxc, &
56 : !
57 : xc_f03_func_get_info, &
58 : xc_f03_func_info_get_family, &
59 : xc_f03_func_info_get_kind, &
60 : xc_f03_func_info_get_name, &
61 : xc_f03_func_info_get_references, &
62 : xc_f03_func_info_get_flags, &
63 : xc_f03_func_info_get_n_ext_params, &
64 : xc_f03_func_info_get_ext_params_name, &
65 : xc_f03_func_info_get_ext_params_default_value, &
66 : xc_f03_func_info_get_ext_params_description, &
67 : !
68 : xc_f03_func_reference_get_ref, &
69 : xc_f03_func_reference_get_doi, &
70 : !
71 : xc_f03_lda => xc_f03_lda_exc_vxc_fxc_kxc, &
72 : xc_f03_lda_exc, &
73 : xc_f03_lda_exc_vxc, &
74 : xc_f03_lda_exc_vxc_fxc, &
75 : xc_f03_lda_fxc, &
76 : xc_f03_lda_kxc, &
77 : xc_f03_lda_vxc, &
78 : !
79 : xc_f03_mgga => xc_f03_mgga_exc_vxc_fxc, &
80 : xc_f03_mgga_exc, &
81 : xc_f03_mgga_exc_vxc, &
82 : xc_f03_mgga_fxc, &
83 : xc_f03_mgga_vxc, &
84 : xc_f03_mgga_vxc_fxc, &
85 : !
86 : xc_f03_func_t, &
87 : xc_f03_func_info_t, &
88 : xc_f03_func_reference_t, &
89 : !
90 : XC_FAMILY_LDA, &
91 : XC_FAMILY_GGA, &
92 : XC_FAMILY_MGGA, &
93 : XC_FAMILY_HYB_LDA, &
94 : XC_FAMILY_HYB_GGA, &
95 : XC_FAMILY_HYB_MGGA, &
96 : !
97 : XC_UNPOLARIZED, &
98 : XC_POLARIZED, &
99 : !
100 : XC_EXCHANGE, &
101 : XC_CORRELATION, &
102 : XC_EXCHANGE_CORRELATION, &
103 : XC_KINETIC, &
104 : !
105 : XC_FLAGS_NEEDS_LAPLACIAN, &
106 : XC_FLAGS_HAVE_EXC, &
107 : XC_FLAGS_DEVELOPMENT
108 :
109 : #include "../base/base_uses.f90"
110 : #endif
111 : IMPLICIT NONE
112 : PRIVATE
113 : #if defined (__LIBXC)
114 :
115 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_libxc_wrap'
116 :
117 : CHARACTER(LEN=*), PARAMETER, PUBLIC :: libxc_version = XC_VERSION
118 :
119 : PUBLIC :: xc_f03_func_t, xc_f03_func_info_t
120 : PUBLIC :: xc_f03_func_init, xc_f03_func_end, xc_f03_func_set_ext_params
121 : PUBLIC :: xc_f03_functional_get_name, xc_f03_available_functional_numbers, xc_f03_maximum_name_length, &
122 : xc_f03_number_of_functionals, xc_f03_available_functional_names
123 : PUBLIC :: xc_f03_func_get_info, xc_f03_func_info_get_family, xc_f03_func_info_get_kind, &
124 : xc_f03_func_info_get_name, xc_f03_func_info_get_ext_params_name, &
125 : xc_f03_func_info_get_ext_params_description, xc_f03_func_info_get_ext_params_default_value, &
126 : xc_f03_func_info_get_n_ext_params
127 : PUBLIC :: xc_f03_gga_exc, xc_f03_gga_exc_vxc, xc_f03_gga_exc_vxc_fxc, xc_f03_gga_fxc, &
128 : xc_f03_gga_vxc, xc_f03_gga_vxc_fxc, &
129 : xc_f03_gga_exc_vxc_fxc_kxc, xc_f03_gga_vxc_fxc_kxc
130 : PUBLIC :: xc_f03_mgga_exc_vxc_fxc_kxc, xc_f03_mgga_vxc_fxc_kxc
131 : PUBLIC :: xc_f03_lda, &
132 : xc_f03_lda_exc, xc_f03_lda_exc_vxc, xc_f03_lda_exc_vxc_fxc, &
133 : xc_f03_lda_fxc, xc_f03_lda_kxc, xc_f03_lda_vxc
134 : PUBLIC :: xc_f03_mgga, xc_f03_mgga_exc, xc_f03_mgga_exc_vxc, xc_f03_mgga_fxc, &
135 : xc_f03_mgga_vxc, xc_f03_mgga_vxc_fxc
136 :
137 : PUBLIC :: XC_FAMILY_LDA, XC_FAMILY_GGA, XC_FAMILY_MGGA, &
138 : XC_FAMILY_HYB_LDA, XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA
139 :
140 : PUBLIC :: XC_UNPOLARIZED, XC_POLARIZED
141 :
142 : PUBLIC :: XC_EXCHANGE, XC_CORRELATION, XC_EXCHANGE_CORRELATION, XC_KINETIC
143 :
144 : ! wrappers for routines
145 : PUBLIC :: xc_libxc_wrap_info_refs, &
146 : xc_libxc_wrap_version, &
147 : xc_libxc_wrap_library_reference, &
148 : xc_libxc_wrap_info_needs_laplace, &
149 : xc_libxc_wrap_info_no_exc, &
150 : xc_libxc_wrap_set_thresholds, &
151 : xc_libxc_wrap_functional_get_number, &
152 : xc_libxc_wrap_is_under_development, &
153 : xc_libxc_get_reference_length, &
154 : xc_libxc_check_functional
155 :
156 : CONTAINS
157 :
158 : ! **************************************************************************************************
159 : !> \brief Provides the reference(s) for this functional.
160 : !> \param xc_info func_info object of the functional
161 : !> \return upper bound for the length of the reference string
162 : !> \author F. Stein
163 : ! **************************************************************************************************
164 124 : FUNCTION xc_libxc_get_reference_length(xc_info) RESULT(length)
165 :
166 : TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
167 : INTEGER :: length
168 :
169 : CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_get_reference_length'
170 : INTEGER, PARAMETER :: maxlen = 67
171 :
172 : CHARACTER(LEN=128) :: descr_string
173 : CHARACTER(LEN=1024) :: doi_string, ref_string
174 : INTEGER :: i, i_ref, i_ref_old, n_params, handle
175 : TYPE(xc_f03_func_reference_t) :: xc_ref
176 :
177 124 : CALL timeset(routineN, handle)
178 :
179 : ! We are counting the number of necessary lines by carrying out a dry run of xc_libxc_wrap_info_refs
180 124 : i_ref = 0
181 124 : i_ref_old = -1
182 124 : length = 0
183 248 : DO WHILE (i_ref >= 0 .AND. i_ref /= i_ref_old)
184 : ! information about functional references
185 124 : xc_ref = xc_f03_func_info_get_references(xc_info, i_ref)
186 124 : ref_string = xc_f03_func_reference_get_ref(xc_ref)
187 124 : doi_string = xc_f03_func_reference_get_doi(xc_ref)
188 124 : length = length + LEN_TRIM(ref_string) + LEN_TRIM(doi_string) + 11
189 124 : IF (MOD(length, maxlen) /= 0) length = length + maxlen - MOD(length, maxlen)
190 : ! information about (optional) external parameters
191 124 : n_params = xc_f03_func_info_get_n_ext_params(xc_info)
192 124 : IF (n_params > 0) THEN
193 97 : length = length + maxlen
194 : END IF
195 684 : DO i = 1, n_params
196 560 : descr_string = xc_f03_func_info_get_ext_params_description(xc_info, i - 1)
197 560 : length = length + LEN_TRIM(descr_string) + 3
198 684 : IF (MOD(length, maxlen) /= 0) length = length + maxlen - MOD(length, maxlen)
199 : END DO
200 124 : i_ref_old = i_ref
201 : END DO
202 : ! two additional lines for spin polarization, scaling factor and buffer
203 124 : length = length + 2*maxlen
204 :
205 124 : CALL timestop(handle)
206 :
207 124 : END FUNCTION xc_libxc_get_reference_length
208 :
209 : ! **************************************************************************************************
210 : !> \brief Provides the reference(s) for this functional.
211 : !> \param xc_info ...
212 : !> \param polarized ...
213 : !> \param sc ...
214 : !> \param reference ...
215 : !>
216 : !> \author A. Gloess (agloess)
217 : ! **************************************************************************************************
218 124 : SUBROUTINE xc_libxc_wrap_info_refs(xc_info, polarized, sc, reference)
219 : TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
220 : INTEGER, INTENT(IN) :: polarized
221 : REAL(KIND=dp), INTENT(IN) :: sc
222 : CHARACTER(LEN=*), INTENT(OUT) :: reference
223 :
224 : CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_info_refs'
225 : INTEGER, PARAMETER :: maxlen = 67
226 :
227 : CHARACTER(LEN=128) :: descr_string
228 : CHARACTER(LEN=1028) :: doi_string, ref_string
229 : ! conservative estimate of the necessary length: 2*1028+11=2067
230 : CHARACTER(LEN=2067) :: tmp_string
231 : INTEGER :: empty, first, handle, i, i_ref, i_ref_old, idx, &
232 : last, n_params
233 : TYPE(xc_f03_func_reference_t) :: xc_ref
234 :
235 124 : CALL timeset(routineN, handle)
236 :
237 124 : i_ref = 0
238 124 : i_ref_old = -1
239 124 : idx = 1
240 124 : first = 1
241 248 : DO WHILE (i_ref >= 0 .AND. i_ref /= i_ref_old)
242 : ! information about functional references
243 124 : xc_ref = xc_f03_func_info_get_references(xc_info, i_ref)
244 124 : ref_string = xc_f03_func_reference_get_ref(xc_ref)
245 124 : doi_string = xc_f03_func_reference_get_doi(xc_ref)
246 124 : WRITE (tmp_string, '(a1,i1,a2,a,a7,a)') '[', idx, '] ', &
247 248 : TRIM(ref_string), ', doi: ', TRIM(doi_string)
248 124 : last = first + LEN_TRIM(tmp_string) - 1
249 124 : reference(first:last) = TRIM(tmp_string)
250 124 : first = last + 1
251 124 : empty = last + (maxlen - 1) - MOD(last - 1, maxlen)
252 : ! fill up line with 'spaces'
253 124 : IF (empty /= last) THEN
254 124 : reference(first:empty) = ' '
255 124 : first = empty + 1
256 : END IF
257 : ! information about (optional) external parameters
258 124 : n_params = xc_f03_func_info_get_n_ext_params(xc_info)
259 124 : IF (n_params > 0) THEN
260 97 : reference(first:first + maxlen - 1) = 'Optional external parameters:'//REPEAT(' ', maxlen - 28)
261 97 : first = first + maxlen
262 : END IF
263 684 : DO i = 1, n_params
264 560 : descr_string = xc_f03_func_info_get_ext_params_description(xc_info, i - 1)
265 560 : last = first + LEN_TRIM(descr_string) - 1 + 3
266 560 : reference(first:last) = ' * '//TRIM(descr_string)
267 560 : first = last + 1
268 560 : empty = last + (maxlen - 1) - MOD(last - 1, maxlen)
269 : ! fill up line with 'spaces'
270 :
271 684 : IF (empty /= last) THEN
272 560 : reference(first:empty) = ' '
273 560 : first = empty + 1
274 : END IF
275 : END DO
276 124 : idx = idx + 1
277 124 : i_ref_old = i_ref
278 : END DO
279 188 : SELECT CASE (polarized)
280 : CASE (XC_UNPOLARIZED)
281 64 : WRITE (tmp_string, "('{scale=',f5.3,', spin-unpolarized}')") sc
282 : CASE (XC_POLARIZED)
283 60 : WRITE (tmp_string, "('{scale=',f5.3,', spin-polarized}')") sc
284 : CASE default
285 124 : CPABORT("Unsupported value for variable 'polarized'.")
286 : END SELECT
287 124 : last = first + LEN_TRIM(tmp_string) - 1
288 124 : reference(first:last) = TRIM(tmp_string)
289 124 : first = last + 1
290 : ! fill with 'spaces'
291 124 : reference(first:LEN(reference)) = ' '
292 :
293 124 : IF (last > LEN(reference)) &
294 0 : CPABORT("Faulty reference length.")
295 :
296 124 : CALL timestop(handle)
297 :
298 124 : END SUBROUTINE xc_libxc_wrap_info_refs
299 :
300 : ! **************************************************************************************************
301 : !> \brief Provides the version of the LibXC library CP2K is running against.
302 : !> \param version version string reported by the library at run time
303 : !> \param compiled_version version of the headers CP2K was compiled against
304 : !> \author A. Gloess (agloess)
305 : !> \note The run-time and compile-time versions differ whenever CP2K is executed
306 : !> against a shared LibXC other than the one it was built with. Reporting
307 : !> the run-time version is what actually describes the numbers produced.
308 : !>
309 : ! **************************************************************************************************
310 78 : SUBROUTINE xc_libxc_wrap_version(version, compiled_version)
311 : CHARACTER(LEN=*), INTENT(OUT) :: version
312 : CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: compiled_version
313 :
314 : CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_version'
315 :
316 : INTEGER :: handle
317 :
318 78 : CALL timeset(routineN, handle)
319 :
320 78 : CALL xc_f03_version_string(version)
321 78 : IF (PRESENT(compiled_version)) compiled_version = TRIM(libxc_version)
322 :
323 78 : CALL timestop(handle)
324 :
325 78 : END SUBROUTINE xc_libxc_wrap_version
326 :
327 : ! **************************************************************************************************
328 : !> \brief Provides the citation LibXC asks to be given for the library itself.
329 : !> \param reference bibliographic reference
330 : !> \param doi digital object identifier of that reference
331 : !> \author S. Lehtola
332 : !> \note Taken from the library at run time rather than hard-coded, so that the
333 : !> citation stays correct when LibXC updates its own self-citation.
334 : !>
335 : ! **************************************************************************************************
336 78 : SUBROUTINE xc_libxc_wrap_library_reference(reference, doi)
337 : CHARACTER(LEN=*), INTENT(OUT) :: reference, doi
338 :
339 : CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_library_reference'
340 :
341 : INTEGER :: handle
342 :
343 78 : CALL timeset(routineN, handle)
344 :
345 78 : CALL xc_f03_reference(reference)
346 78 : CALL xc_f03_reference_doi(doi)
347 :
348 78 : CALL timestop(handle)
349 :
350 78 : END SUBROUTINE xc_libxc_wrap_library_reference
351 :
352 : ! **************************************************************************************************
353 : !> \brief Applies the CP2K screening cutoffs to a LibXC functional object.
354 : !> \param xc_func LibXC functional object
355 : !> \param xc_info info object belonging to xc_func
356 : !> \param epsilon_rho density cutoff (XC%DENSITY_CUTOFF)
357 : !> \param epsilon_tau kinetic energy density cutoff (XC%TAU_CUTOFF)
358 : !> \author S. Lehtola
359 : !> \note LibXC screens every point against the density threshold internally, which
360 : !> is what allows CP2K to hand it whole blocks of points instead of filtering
361 : !> point by point. The sigma threshold is deliberately left at LibXC's own
362 : !> default: CP2K has no cutoff of its own on the gradient here, and raising
363 : !> it in step with the density cutoff would floor sigma for points with a
364 : !> small gradient that used to be evaluated as given.
365 : !>
366 : ! **************************************************************************************************
367 498 : SUBROUTINE xc_libxc_wrap_set_thresholds(xc_func, xc_info, epsilon_rho, epsilon_tau)
368 : TYPE(xc_f03_func_t), INTENT(INOUT) :: xc_func
369 : TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
370 : REAL(KIND=dp), INTENT(IN) :: epsilon_rho, epsilon_tau
371 :
372 : CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_set_thresholds'
373 :
374 : INTEGER :: handle
375 :
376 498 : CALL timeset(routineN, handle)
377 :
378 498 : CALL xc_f03_func_set_dens_threshold(xc_func, epsilon_rho)
379 :
380 138 : SELECT CASE (xc_f03_func_info_get_family(xc_info))
381 : CASE (XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA)
382 498 : CALL xc_f03_func_set_tau_threshold(xc_func, epsilon_tau)
383 : END SELECT
384 :
385 498 : CALL timestop(handle)
386 :
387 498 : END SUBROUTINE xc_libxc_wrap_set_thresholds
388 :
389 : ! **************************************************************************************************
390 : !> \brief Checks existence of functional in LibXC
391 : !> \param func_string ...
392 : !> \return ...
393 : !> \author F. Stein
394 : !> \note Remove prefix to keep compatibility, functionals can be specified (in
395 : !> LIBXC section) as:
396 : !> GGA_X_... or XC_GGA_X_...
397 : !> Starting from version 2.2.0 both name conventions are allowed, before
398 : !> the 'XC_' prefix was necessary.
399 : !>
400 : ! **************************************************************************************************
401 4324 : LOGICAL FUNCTION xc_libxc_check_functional(func_string) RESULT(exists)
402 : CHARACTER(LEN=*), INTENT(IN) :: func_string
403 :
404 : CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_check_functional'
405 :
406 : INTEGER :: func_id, handle
407 :
408 4324 : CALL timeset(routineN, handle)
409 :
410 4324 : IF (func_string(1:3) == "XC_") THEN
411 0 : func_id = xc_f03_functional_get_number(func_string(4:LEN_TRIM(func_string)))
412 : ELSE
413 4324 : func_id = xc_f03_functional_get_number(func_string(1:LEN_TRIM(func_string)))
414 : END IF
415 :
416 4324 : exists = .TRUE.
417 4324 : IF (func_id == -1) exists = .FALSE.
418 :
419 4324 : CALL timestop(handle)
420 :
421 4324 : END FUNCTION xc_libxc_check_functional
422 :
423 : ! **************************************************************************************************
424 : !> \brief Provides the functional ID.
425 : !> \param func_string ...
426 : !> \return ...
427 : !> \author A. Gloess (agloess)
428 : !> \note Remove prefix to keep compatibility, functionals can be specified (in
429 : !> LIBXC section) as:
430 : !> GGA_X_... or XC_GGA_X_...
431 : !> Starting from version 2.2.0 both name conventions are allowed, before
432 : !> the 'XC_' prefix was necessary.
433 : !>
434 : ! **************************************************************************************************
435 40354 : INTEGER FUNCTION xc_libxc_wrap_functional_get_number(func_string) RESULT(func_id)
436 : CHARACTER(LEN=*), INTENT(IN) :: func_string
437 :
438 : CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_functional_get_number'
439 :
440 : INTEGER :: handle
441 :
442 40354 : CALL timeset(routineN, handle)
443 :
444 40354 : IF (func_string(1:3) == "XC_") THEN
445 0 : func_id = xc_f03_functional_get_number(func_string(4:LEN_TRIM(func_string)))
446 : ELSE
447 40354 : func_id = xc_f03_functional_get_number(func_string(1:LEN_TRIM(func_string)))
448 : END IF
449 40354 : IF (func_id == -1) THEN
450 0 : CPABORT(TRIM(func_string)//": wrong functional name")
451 : END IF
452 :
453 40354 : CALL timestop(handle)
454 :
455 40354 : END FUNCTION xc_libxc_wrap_functional_get_number
456 :
457 : ! **************************************************************************************************
458 : !> \brief Wrapper to test wether functional is considered under development in Libxc
459 : !> \param xc_info ...
460 : !>
461 : !> \return ...
462 : !> \author F. Stein (fstein93)
463 : ! **************************************************************************************************
464 0 : LOGICAL FUNCTION xc_libxc_wrap_is_under_development(xc_info)
465 : TYPE(xc_f03_func_info_t) :: xc_info
466 :
467 0 : IF (IAND(xc_f03_func_info_get_flags(xc_info), XC_FLAGS_DEVELOPMENT) == XC_FLAGS_DEVELOPMENT) THEN
468 : xc_libxc_wrap_is_under_development = .TRUE.
469 : ELSE
470 0 : xc_libxc_wrap_is_under_development = .FALSE.
471 : END IF
472 :
473 0 : END FUNCTION xc_libxc_wrap_is_under_development
474 :
475 : ! **************************************************************************************************
476 : !> \brief Wrapper for functionals that need the Laplacian, all others can use
477 : !> a dummy array.
478 : !> \param xc_info info object of an already initialized functional
479 : !>
480 : !> \return ...
481 : !> \author A. Gloess (agloess)
482 : !> \note Reads the flag off an info object the caller already holds. Creating a
483 : !> throw-away functional object just to look at one flag used to cost an
484 : !> extra xc_f03_func_init/xc_f03_func_end pair per evaluated batch.
485 : ! **************************************************************************************************
486 5632 : LOGICAL FUNCTION xc_libxc_wrap_info_needs_laplace(xc_info)
487 : ! Only some MGGA functionals needs the laplacian
488 : TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
489 :
490 5632 : IF (IAND(xc_f03_func_info_get_flags(xc_info), XC_FLAGS_NEEDS_LAPLACIAN) == XC_FLAGS_NEEDS_LAPLACIAN) THEN
491 : xc_libxc_wrap_info_needs_laplace = .TRUE.
492 : ELSE
493 4222 : xc_libxc_wrap_info_needs_laplace = .FALSE.
494 : END IF
495 :
496 5632 : END FUNCTION xc_libxc_wrap_info_needs_laplace
497 :
498 : ! **************************************************************************************************
499 : !> \brief Whether the functional does not provide the energy density.
500 : !> \param xc_info info object of an already initialized functional
501 : !>
502 : !> \return .TRUE. when LibXC cannot supply Exc for this functional
503 : !> \author S. Lehtola
504 : ! **************************************************************************************************
505 498 : LOGICAL FUNCTION xc_libxc_wrap_info_no_exc(xc_info)
506 : TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
507 :
508 498 : IF (IAND(xc_f03_func_info_get_flags(xc_info), XC_FLAGS_HAVE_EXC) == XC_FLAGS_HAVE_EXC) THEN
509 : xc_libxc_wrap_info_no_exc = .FALSE.
510 : ELSE
511 0 : xc_libxc_wrap_info_no_exc = .TRUE.
512 : END IF
513 :
514 498 : END FUNCTION xc_libxc_wrap_info_no_exc
515 :
516 : #endif
517 : #endif
518 : END MODULE xc_libxc_wrap
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