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_fxc, &
50 : xc_f03_gga_vxc, &
51 : xc_f03_gga_vxc_fxc, &
52 : !
53 : xc_f03_func_get_info, &
54 : xc_f03_func_info_get_family, &
55 : xc_f03_func_info_get_kind, &
56 : xc_f03_func_info_get_name, &
57 : xc_f03_func_info_get_references, &
58 : xc_f03_func_info_get_flags, &
59 : xc_f03_func_info_get_n_ext_params, &
60 : xc_f03_func_info_get_ext_params_name, &
61 : xc_f03_func_info_get_ext_params_default_value, &
62 : xc_f03_func_info_get_ext_params_description, &
63 : !
64 : xc_f03_func_reference_get_ref, &
65 : xc_f03_func_reference_get_doi, &
66 : !
67 : xc_f03_lda => xc_f03_lda_exc_vxc_fxc_kxc, &
68 : xc_f03_lda_exc, &
69 : xc_f03_lda_exc_vxc, &
70 : xc_f03_lda_exc_vxc_fxc, &
71 : xc_f03_lda_fxc, &
72 : xc_f03_lda_kxc, &
73 : xc_f03_lda_vxc, &
74 : !
75 : xc_f03_mgga => xc_f03_mgga_exc_vxc_fxc, &
76 : xc_f03_mgga_exc, &
77 : xc_f03_mgga_exc_vxc, &
78 : xc_f03_mgga_fxc, &
79 : xc_f03_mgga_vxc, &
80 : xc_f03_mgga_vxc_fxc, &
81 : !
82 : xc_f03_func_t, &
83 : xc_f03_func_info_t, &
84 : xc_f03_func_reference_t, &
85 : !
86 : XC_FAMILY_LDA, &
87 : XC_FAMILY_GGA, &
88 : XC_FAMILY_MGGA, &
89 : XC_FAMILY_HYB_LDA, &
90 : XC_FAMILY_HYB_GGA, &
91 : XC_FAMILY_HYB_MGGA, &
92 : !
93 : XC_UNPOLARIZED, &
94 : XC_POLARIZED, &
95 : !
96 : XC_EXCHANGE, &
97 : XC_CORRELATION, &
98 : XC_EXCHANGE_CORRELATION, &
99 : XC_KINETIC, &
100 : !
101 : XC_FLAGS_NEEDS_LAPLACIAN, &
102 : XC_FLAGS_HAVE_EXC, &
103 : XC_FLAGS_DEVELOPMENT
104 :
105 : #include "../base/base_uses.f90"
106 : #endif
107 : IMPLICIT NONE
108 : PRIVATE
109 : #if defined (__LIBXC)
110 :
111 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_libxc_wrap'
112 :
113 : CHARACTER(LEN=*), PARAMETER, PUBLIC :: libxc_version = XC_VERSION
114 :
115 : PUBLIC :: xc_f03_func_t, xc_f03_func_info_t
116 : PUBLIC :: xc_f03_func_init, xc_f03_func_end, xc_f03_func_set_ext_params
117 : PUBLIC :: xc_f03_functional_get_name, xc_f03_available_functional_numbers, xc_f03_maximum_name_length, &
118 : xc_f03_number_of_functionals, xc_f03_available_functional_names
119 : PUBLIC :: xc_f03_func_get_info, xc_f03_func_info_get_family, xc_f03_func_info_get_kind, &
120 : xc_f03_func_info_get_name, xc_f03_func_info_get_ext_params_name, &
121 : xc_f03_func_info_get_ext_params_description, xc_f03_func_info_get_ext_params_default_value, &
122 : xc_f03_func_info_get_n_ext_params
123 : PUBLIC :: xc_f03_gga_exc, xc_f03_gga_exc_vxc, xc_f03_gga_exc_vxc_fxc, xc_f03_gga_fxc, &
124 : xc_f03_gga_vxc, xc_f03_gga_vxc_fxc
125 : PUBLIC :: xc_f03_lda, &
126 : xc_f03_lda_exc, xc_f03_lda_exc_vxc, xc_f03_lda_exc_vxc_fxc, &
127 : xc_f03_lda_fxc, xc_f03_lda_kxc, xc_f03_lda_vxc
128 : PUBLIC :: xc_f03_mgga, xc_f03_mgga_exc, xc_f03_mgga_exc_vxc, xc_f03_mgga_fxc, &
129 : xc_f03_mgga_vxc, xc_f03_mgga_vxc_fxc
130 :
131 : PUBLIC :: XC_FAMILY_LDA, XC_FAMILY_GGA, XC_FAMILY_MGGA, &
132 : XC_FAMILY_HYB_LDA, XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA
133 :
134 : PUBLIC :: XC_UNPOLARIZED, XC_POLARIZED
135 :
136 : PUBLIC :: XC_EXCHANGE, XC_CORRELATION, XC_EXCHANGE_CORRELATION, XC_KINETIC
137 :
138 : ! wrappers for routines
139 : PUBLIC :: xc_libxc_wrap_info_refs, &
140 : xc_libxc_wrap_version, &
141 : xc_libxc_wrap_library_reference, &
142 : xc_libxc_wrap_info_needs_laplace, &
143 : xc_libxc_wrap_info_no_exc, &
144 : xc_libxc_wrap_set_thresholds, &
145 : xc_libxc_wrap_functional_get_number, &
146 : xc_libxc_wrap_is_under_development, &
147 : xc_libxc_get_reference_length, &
148 : xc_libxc_check_functional
149 :
150 : CONTAINS
151 :
152 : ! **************************************************************************************************
153 : !> \brief Provides the reference(s) for this functional.
154 : !> \param xc_info func_info object of the functional
155 : !> \return upper bound for the length of the reference string
156 : !> \author F. Stein
157 : ! **************************************************************************************************
158 98 : FUNCTION xc_libxc_get_reference_length(xc_info) RESULT(length)
159 :
160 : TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
161 : INTEGER :: length
162 :
163 : CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_get_reference_length'
164 : INTEGER, PARAMETER :: maxlen = 67
165 :
166 : CHARACTER(LEN=128) :: descr_string
167 : CHARACTER(LEN=1024) :: doi_string, ref_string
168 : INTEGER :: i, i_ref, i_ref_old, n_params, handle
169 : TYPE(xc_f03_func_reference_t) :: xc_ref
170 :
171 98 : CALL timeset(routineN, handle)
172 :
173 : ! We are counting the number of necessary lines by carrying out a dry run of xc_libxc_wrap_info_refs
174 98 : i_ref = 0
175 98 : i_ref_old = -1
176 98 : length = 0
177 196 : DO WHILE (i_ref >= 0 .AND. i_ref /= i_ref_old)
178 : ! information about functional references
179 98 : xc_ref = xc_f03_func_info_get_references(xc_info, i_ref)
180 98 : ref_string = xc_f03_func_reference_get_ref(xc_ref)
181 98 : doi_string = xc_f03_func_reference_get_doi(xc_ref)
182 98 : length = length + LEN_TRIM(ref_string) + LEN_TRIM(doi_string) + 11
183 98 : IF (MOD(length, maxlen) /= 0) length = length + maxlen - MOD(length, maxlen)
184 : ! information about (optional) external parameters
185 98 : n_params = xc_f03_func_info_get_n_ext_params(xc_info)
186 98 : IF (n_params > 0) THEN
187 75 : length = length + maxlen
188 : END IF
189 503 : DO i = 1, n_params
190 405 : descr_string = xc_f03_func_info_get_ext_params_description(xc_info, i - 1)
191 405 : length = length + LEN_TRIM(descr_string) + 3
192 503 : IF (MOD(length, maxlen) /= 0) length = length + maxlen - MOD(length, maxlen)
193 : END DO
194 98 : i_ref_old = i_ref
195 : END DO
196 : ! two additional lines for spin polarization, scaling factor and buffer
197 98 : length = length + 2*maxlen
198 :
199 98 : CALL timestop(handle)
200 :
201 98 : END FUNCTION xc_libxc_get_reference_length
202 :
203 : ! **************************************************************************************************
204 : !> \brief Provides the reference(s) for this functional.
205 : !> \param xc_info ...
206 : !> \param polarized ...
207 : !> \param sc ...
208 : !> \param reference ...
209 : !>
210 : !> \author A. Gloess (agloess)
211 : ! **************************************************************************************************
212 98 : SUBROUTINE xc_libxc_wrap_info_refs(xc_info, polarized, sc, reference)
213 : TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
214 : INTEGER, INTENT(IN) :: polarized
215 : REAL(KIND=dp), INTENT(IN) :: sc
216 : CHARACTER(LEN=*), INTENT(OUT) :: reference
217 :
218 : CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_info_refs'
219 : INTEGER, PARAMETER :: maxlen = 67
220 :
221 : CHARACTER(LEN=128) :: descr_string
222 : CHARACTER(LEN=1028) :: doi_string, ref_string
223 : ! conservative estimate of the necessary length: 2*1028+11=2067
224 : CHARACTER(LEN=2067) :: tmp_string
225 : INTEGER :: empty, first, handle, i, i_ref, i_ref_old, idx, &
226 : last, n_params
227 : TYPE(xc_f03_func_reference_t) :: xc_ref
228 :
229 98 : CALL timeset(routineN, handle)
230 :
231 98 : i_ref = 0
232 98 : i_ref_old = -1
233 98 : idx = 1
234 98 : first = 1
235 196 : DO WHILE (i_ref >= 0 .AND. i_ref /= i_ref_old)
236 : ! information about functional references
237 98 : xc_ref = xc_f03_func_info_get_references(xc_info, i_ref)
238 98 : ref_string = xc_f03_func_reference_get_ref(xc_ref)
239 98 : doi_string = xc_f03_func_reference_get_doi(xc_ref)
240 98 : WRITE (tmp_string, '(a1,i1,a2,a,a7,a)') '[', idx, '] ', &
241 196 : TRIM(ref_string), ', doi: ', TRIM(doi_string)
242 98 : last = first + LEN_TRIM(tmp_string) - 1
243 98 : reference(first:last) = TRIM(tmp_string)
244 98 : first = last + 1
245 98 : empty = last + (maxlen - 1) - MOD(last - 1, maxlen)
246 : ! fill up line with 'spaces'
247 98 : IF (empty /= last) THEN
248 98 : reference(first:empty) = ' '
249 98 : first = empty + 1
250 : END IF
251 : ! information about (optional) external parameters
252 98 : n_params = xc_f03_func_info_get_n_ext_params(xc_info)
253 98 : IF (n_params > 0) THEN
254 75 : reference(first:first + maxlen - 1) = 'Optional external parameters:'//REPEAT(' ', maxlen - 28)
255 75 : first = first + maxlen
256 : END IF
257 503 : DO i = 1, n_params
258 405 : descr_string = xc_f03_func_info_get_ext_params_description(xc_info, i - 1)
259 405 : last = first + LEN_TRIM(descr_string) - 1 + 3
260 405 : reference(first:last) = ' * '//TRIM(descr_string)
261 405 : first = last + 1
262 405 : empty = last + (maxlen - 1) - MOD(last - 1, maxlen)
263 : ! fill up line with 'spaces'
264 :
265 503 : IF (empty /= last) THEN
266 405 : reference(first:empty) = ' '
267 405 : first = empty + 1
268 : END IF
269 : END DO
270 98 : idx = idx + 1
271 98 : i_ref_old = i_ref
272 : END DO
273 150 : SELECT CASE (polarized)
274 : CASE (XC_UNPOLARIZED)
275 52 : WRITE (tmp_string, "('{scale=',f5.3,', spin-unpolarized}')") sc
276 : CASE (XC_POLARIZED)
277 46 : WRITE (tmp_string, "('{scale=',f5.3,', spin-polarized}')") sc
278 : CASE default
279 98 : CPABORT("Unsupported value for variable 'polarized'.")
280 : END SELECT
281 98 : last = first + LEN_TRIM(tmp_string) - 1
282 98 : reference(first:last) = TRIM(tmp_string)
283 98 : first = last + 1
284 : ! fill with 'spaces'
285 98 : reference(first:LEN(reference)) = ' '
286 :
287 98 : IF (last > LEN(reference)) &
288 0 : CPABORT("Faulty reference length.")
289 :
290 98 : CALL timestop(handle)
291 :
292 98 : END SUBROUTINE xc_libxc_wrap_info_refs
293 :
294 : ! **************************************************************************************************
295 : !> \brief Provides the version of the LibXC library CP2K is running against.
296 : !> \param version version string reported by the library at run time
297 : !> \param compiled_version version of the headers CP2K was compiled against
298 : !> \author A. Gloess (agloess)
299 : !> \note The run-time and compile-time versions differ whenever CP2K is executed
300 : !> against a shared LibXC other than the one it was built with. Reporting
301 : !> the run-time version is what actually describes the numbers produced.
302 : !>
303 : ! **************************************************************************************************
304 63 : SUBROUTINE xc_libxc_wrap_version(version, compiled_version)
305 : CHARACTER(LEN=*), INTENT(OUT) :: version
306 : CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: compiled_version
307 :
308 : CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_version'
309 :
310 : INTEGER :: handle
311 :
312 63 : CALL timeset(routineN, handle)
313 :
314 63 : CALL xc_f03_version_string(version)
315 63 : IF (PRESENT(compiled_version)) compiled_version = TRIM(libxc_version)
316 :
317 63 : CALL timestop(handle)
318 :
319 63 : END SUBROUTINE xc_libxc_wrap_version
320 :
321 : ! **************************************************************************************************
322 : !> \brief Provides the citation LibXC asks to be given for the library itself.
323 : !> \param reference bibliographic reference
324 : !> \param doi digital object identifier of that reference
325 : !> \author S. Lehtola
326 : !> \note Taken from the library at run time rather than hard-coded, so that the
327 : !> citation stays correct when LibXC updates its own self-citation.
328 : !>
329 : ! **************************************************************************************************
330 63 : SUBROUTINE xc_libxc_wrap_library_reference(reference, doi)
331 : CHARACTER(LEN=*), INTENT(OUT) :: reference, doi
332 :
333 : CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_library_reference'
334 :
335 : INTEGER :: handle
336 :
337 63 : CALL timeset(routineN, handle)
338 :
339 63 : CALL xc_f03_reference(reference)
340 63 : CALL xc_f03_reference_doi(doi)
341 :
342 63 : CALL timestop(handle)
343 :
344 63 : END SUBROUTINE xc_libxc_wrap_library_reference
345 :
346 : ! **************************************************************************************************
347 : !> \brief Applies the CP2K screening cutoffs to a LibXC functional object.
348 : !> \param xc_func LibXC functional object
349 : !> \param xc_info info object belonging to xc_func
350 : !> \param epsilon_rho density cutoff (XC%DENSITY_CUTOFF)
351 : !> \param epsilon_tau kinetic energy density cutoff (XC%TAU_CUTOFF)
352 : !> \author S. Lehtola
353 : !> \note LibXC screens every point against the density threshold internally, which
354 : !> is what allows CP2K to hand it whole blocks of points instead of filtering
355 : !> point by point. The sigma threshold is deliberately left at LibXC's own
356 : !> default: CP2K has no cutoff of its own on the gradient here, and raising
357 : !> it in step with the density cutoff would floor sigma for points with a
358 : !> small gradient that used to be evaluated as given.
359 : !>
360 : ! **************************************************************************************************
361 470 : SUBROUTINE xc_libxc_wrap_set_thresholds(xc_func, xc_info, epsilon_rho, epsilon_tau)
362 : TYPE(xc_f03_func_t), INTENT(INOUT) :: xc_func
363 : TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
364 : REAL(KIND=dp), INTENT(IN) :: epsilon_rho, epsilon_tau
365 :
366 : CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_set_thresholds'
367 :
368 : INTEGER :: handle
369 :
370 470 : CALL timeset(routineN, handle)
371 :
372 470 : CALL xc_f03_func_set_dens_threshold(xc_func, epsilon_rho)
373 :
374 126 : SELECT CASE (xc_f03_func_info_get_family(xc_info))
375 : CASE (XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA)
376 470 : CALL xc_f03_func_set_tau_threshold(xc_func, epsilon_tau)
377 : END SELECT
378 :
379 470 : CALL timestop(handle)
380 :
381 470 : END SUBROUTINE xc_libxc_wrap_set_thresholds
382 :
383 : ! **************************************************************************************************
384 : !> \brief Checks existence of functional in LibXC
385 : !> \param func_string ...
386 : !> \return ...
387 : !> \author F. Stein
388 : !> \note Remove prefix to keep compatibility, functionals can be specified (in
389 : !> LIBXC section) as:
390 : !> GGA_X_... or XC_GGA_X_...
391 : !> Starting from version 2.2.0 both name conventions are allowed, before
392 : !> the 'XC_' prefix was necessary.
393 : !>
394 : ! **************************************************************************************************
395 4266 : LOGICAL FUNCTION xc_libxc_check_functional(func_string) RESULT(exists)
396 : CHARACTER(LEN=*), INTENT(IN) :: func_string
397 :
398 : CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_check_functional'
399 :
400 : INTEGER :: func_id, handle
401 :
402 4266 : CALL timeset(routineN, handle)
403 :
404 4266 : IF (func_string(1:3) == "XC_") THEN
405 0 : func_id = xc_f03_functional_get_number(func_string(4:LEN_TRIM(func_string)))
406 : ELSE
407 4266 : func_id = xc_f03_functional_get_number(func_string(1:LEN_TRIM(func_string)))
408 : END IF
409 :
410 4266 : exists = .TRUE.
411 4266 : IF (func_id == -1) exists = .FALSE.
412 :
413 4266 : CALL timestop(handle)
414 :
415 4266 : END FUNCTION xc_libxc_check_functional
416 :
417 : ! **************************************************************************************************
418 : !> \brief Provides the functional ID.
419 : !> \param func_string ...
420 : !> \return ...
421 : !> \author A. Gloess (agloess)
422 : !> \note Remove prefix to keep compatibility, functionals can be specified (in
423 : !> LIBXC section) as:
424 : !> GGA_X_... or XC_GGA_X_...
425 : !> Starting from version 2.2.0 both name conventions are allowed, before
426 : !> the 'XC_' prefix was necessary.
427 : !>
428 : ! **************************************************************************************************
429 36414 : INTEGER FUNCTION xc_libxc_wrap_functional_get_number(func_string) RESULT(func_id)
430 : CHARACTER(LEN=*), INTENT(IN) :: func_string
431 :
432 : CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_functional_get_number'
433 :
434 : INTEGER :: handle
435 :
436 36414 : CALL timeset(routineN, handle)
437 :
438 36414 : IF (func_string(1:3) == "XC_") THEN
439 0 : func_id = xc_f03_functional_get_number(func_string(4:LEN_TRIM(func_string)))
440 : ELSE
441 36414 : func_id = xc_f03_functional_get_number(func_string(1:LEN_TRIM(func_string)))
442 : END IF
443 36414 : IF (func_id == -1) THEN
444 0 : CPABORT(TRIM(func_string)//": wrong functional name")
445 : END IF
446 :
447 36414 : CALL timestop(handle)
448 :
449 36414 : END FUNCTION xc_libxc_wrap_functional_get_number
450 :
451 : ! **************************************************************************************************
452 : !> \brief Wrapper to test wether functional is considered under development in Libxc
453 : !> \param xc_info ...
454 : !>
455 : !> \return ...
456 : !> \author F. Stein (fstein93)
457 : ! **************************************************************************************************
458 0 : LOGICAL FUNCTION xc_libxc_wrap_is_under_development(xc_info)
459 : TYPE(xc_f03_func_info_t) :: xc_info
460 :
461 0 : IF (IAND(xc_f03_func_info_get_flags(xc_info), XC_FLAGS_DEVELOPMENT) == XC_FLAGS_DEVELOPMENT) THEN
462 : xc_libxc_wrap_is_under_development = .TRUE.
463 : ELSE
464 0 : xc_libxc_wrap_is_under_development = .FALSE.
465 : END IF
466 :
467 0 : END FUNCTION xc_libxc_wrap_is_under_development
468 :
469 : ! **************************************************************************************************
470 : !> \brief Wrapper for functionals that need the Laplacian, all others can use
471 : !> a dummy array.
472 : !> \param xc_info info object of an already initialized functional
473 : !>
474 : !> \return ...
475 : !> \author A. Gloess (agloess)
476 : !> \note Reads the flag off an info object the caller already holds. Creating a
477 : !> throw-away functional object just to look at one flag used to cost an
478 : !> extra xc_f03_func_init/xc_f03_func_end pair per evaluated batch.
479 : ! **************************************************************************************************
480 4568 : LOGICAL FUNCTION xc_libxc_wrap_info_needs_laplace(xc_info)
481 : ! Only some MGGA functionals needs the laplacian
482 : TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
483 :
484 4568 : IF (IAND(xc_f03_func_info_get_flags(xc_info), XC_FLAGS_NEEDS_LAPLACIAN) == XC_FLAGS_NEEDS_LAPLACIAN) THEN
485 : xc_libxc_wrap_info_needs_laplace = .TRUE.
486 : ELSE
487 3582 : xc_libxc_wrap_info_needs_laplace = .FALSE.
488 : END IF
489 :
490 4568 : END FUNCTION xc_libxc_wrap_info_needs_laplace
491 :
492 : ! **************************************************************************************************
493 : !> \brief Whether the functional does not provide the energy density.
494 : !> \param xc_info info object of an already initialized functional
495 : !>
496 : !> \return .TRUE. when LibXC cannot supply Exc for this functional
497 : !> \author S. Lehtola
498 : ! **************************************************************************************************
499 470 : LOGICAL FUNCTION xc_libxc_wrap_info_no_exc(xc_info)
500 : TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
501 :
502 470 : IF (IAND(xc_f03_func_info_get_flags(xc_info), XC_FLAGS_HAVE_EXC) == XC_FLAGS_HAVE_EXC) THEN
503 : xc_libxc_wrap_info_no_exc = .FALSE.
504 : ELSE
505 0 : xc_libxc_wrap_info_no_exc = .TRUE.
506 : END IF
507 :
508 470 : END FUNCTION xc_libxc_wrap_info_no_exc
509 :
510 : #endif
511 : #endif
512 : END MODULE xc_libxc_wrap
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