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xc_libxc_wrap.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief 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! **************************************************************************************************
22MODULE 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 ! Functionals which require parameters
31 USE cp_log_handling, ONLY: cp_to_string
32 USE kinds, ONLY: dp
33 USE xc_f03_lib_m, ONLY: xc_f03_func_end, &
34 xc_f03_func_init, &
35 xc_f03_functional_get_name, &
36 xc_f03_func_set_ext_params, &
37 xc_f03_functional_get_number, &
38 xc_f03_available_functional_numbers, &
39 xc_f03_available_functional_names, &
40 xc_f03_maximum_name_length, &
41 xc_f03_number_of_functionals, &
42 !
43 xc_f03_gga_exc, &
44 xc_f03_gga_exc_vxc, &
45 xc_f03_gga_exc_vxc_fxc, &
46 xc_f03_gga_fxc, &
47 xc_f03_gga_vxc, &
48 xc_f03_gga_vxc_fxc, &
49 !
50 xc_f03_func_get_info, &
51 xc_f03_func_info_get_family, &
52 xc_f03_func_info_get_kind, &
53 xc_f03_func_info_get_name, &
54 xc_f03_func_info_get_references, &
55 xc_f03_func_info_get_flags, &
56 xc_f03_func_info_get_n_ext_params, &
57 xc_f03_func_info_get_ext_params_name, &
58 xc_f03_func_info_get_ext_params_default_value, &
59 xc_f03_func_info_get_ext_params_description, &
60 !
61 xc_f03_func_reference_get_ref, &
62 xc_f03_func_reference_get_doi, &
63 !
64 xc_f03_lda => xc_f03_lda_exc_vxc_fxc_kxc, &
65 xc_f03_lda_exc, &
66 xc_f03_lda_exc_vxc, &
67 xc_f03_lda_exc_vxc_fxc, &
68 xc_f03_lda_fxc, &
69 xc_f03_lda_kxc, &
70 xc_f03_lda_vxc, &
71 !
72 xc_f03_mgga => xc_f03_mgga_exc_vxc_fxc, &
73 xc_f03_mgga_exc, &
74 xc_f03_mgga_exc_vxc, &
75 xc_f03_mgga_fxc, &
76 xc_f03_mgga_vxc, &
77 xc_f03_mgga_vxc_fxc, &
78 !
79 xc_f03_func_t, &
80 xc_f03_func_info_t, &
81 xc_f03_func_reference_t, &
82 !
83 xc_family_lda, &
84 xc_family_gga, &
85 xc_family_mgga, &
86 xc_family_hyb_lda, &
87 xc_family_hyb_gga, &
88 xc_family_hyb_mgga, &
89 !
90 xc_unpolarized, &
91 xc_polarized, &
92 !
93 xc_exchange, &
94 xc_correlation, &
95 xc_exchange_correlation, &
96 xc_kinetic, &
97 !
98 xc_flags_needs_laplacian, &
99 xc_flags_have_exc, &
100 xc_flags_development
101
102 USE input_section_types, ONLY: section_add_keyword, &
103 section_add_subsection, &
104 section_create, &
105 section_release, &
106 section_type, section_vals_type, section_vals_val_get
107#include "../base/base_uses.f90"
108#endif
109 IMPLICIT NONE
110 PRIVATE
111#if defined (__LIBXC)
112
113 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_libxc_wrap'
114
115 CHARACTER(LEN=*), PARAMETER, PUBLIC :: libxc_version = xc_version
116
117 PUBLIC :: xc_f03_func_t, xc_f03_func_info_t
118 PUBLIC :: xc_f03_func_init, xc_f03_func_end
119 PUBLIC :: xc_f03_functional_get_name, xc_f03_available_functional_numbers, xc_f03_maximum_name_length, &
120 xc_f03_number_of_functionals, xc_f03_available_functional_names
121 PUBLIC :: xc_f03_func_get_info, xc_f03_func_info_get_family, xc_f03_func_info_get_kind, &
122 xc_f03_func_info_get_name, xc_f03_func_info_get_ext_params_name, &
123 xc_f03_func_info_get_ext_params_description, xc_f03_func_info_get_ext_params_default_value, &
124 xc_f03_func_info_get_n_ext_params
125 PUBLIC :: xc_f03_gga_exc, xc_f03_gga_exc_vxc, xc_f03_gga_exc_vxc_fxc, xc_f03_gga_fxc, &
126 xc_f03_gga_vxc, xc_f03_gga_vxc_fxc
127 PUBLIC :: xc_f03_lda, &
128 xc_f03_lda_exc, xc_f03_lda_exc_vxc, xc_f03_lda_exc_vxc_fxc, &
129 xc_f03_lda_fxc, xc_f03_lda_kxc, xc_f03_lda_vxc
130 PUBLIC :: xc_f03_mgga, xc_f03_mgga_exc, xc_f03_mgga_exc_vxc, xc_f03_mgga_fxc, &
131 xc_f03_mgga_vxc, xc_f03_mgga_vxc_fxc
132
133 PUBLIC :: xc_family_lda, xc_family_gga, xc_family_mgga, &
134 xc_family_hyb_lda, xc_family_hyb_gga, xc_family_hyb_mgga
135
136 PUBLIC :: xc_unpolarized, xc_polarized
137
138 PUBLIC :: xc_exchange, xc_correlation, xc_exchange_correlation, xc_kinetic
139
140! wrappers for routines
141 PUBLIC :: xc_libxc_wrap_info_refs, &
142 xc_libxc_wrap_version, &
143 xc_libxc_wrap_functional_get_number, &
144 xc_libxc_wrap_needs_laplace, &
145 xc_libxc_wrap_functional_set_params, &
146 xc_libxc_wrap_is_under_development, &
147 xc_libxc_get_reference_length, &
148 xc_libxc_check_functional
149
150CONTAINS
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 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 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 i_ref = 0
175 i_ref_old = -1
176 length = 0
177 DO WHILE (i_ref >= 0 .AND. i_ref /= i_ref_old)
178 ! information about functional references
179 xc_ref = xc_f03_func_info_get_references(xc_info, i_ref)
180 ref_string = xc_f03_func_reference_get_ref(xc_ref)
181 doi_string = xc_f03_func_reference_get_doi(xc_ref)
182 length = length + len_trim(ref_string) + len_trim(doi_string) + 11
183 IF (mod(length, maxlen) /= 0) length = length + maxlen - mod(length, maxlen)
184 ! information about (optional) external parameters
185 n_params = xc_f03_func_info_get_n_ext_params(xc_info)
186 IF (n_params > 0) THEN
187 length = length + maxlen
188 END IF
189 DO i = 1, n_params
190 descr_string = xc_f03_func_info_get_ext_params_description(xc_info, i - 1)
191 length = length + len_trim(descr_string) + 3
192 IF (mod(length, maxlen) /= 0) length = length + maxlen - mod(length, maxlen)
193 END DO
194 i_ref_old = i_ref
195 END DO
196 ! two additional lines for spin polarization, scaling factor and buffer
197 length = length + 2*maxlen
198
199 CALL timestop(handle)
200
201 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 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 CALL timeset(routinen, handle)
230
231 i_ref = 0
232 i_ref_old = -1
233 idx = 1
234 first = 1
235 DO WHILE (i_ref >= 0 .AND. i_ref /= i_ref_old)
236 ! information about functional references
237 xc_ref = xc_f03_func_info_get_references(xc_info, i_ref)
238 ref_string = xc_f03_func_reference_get_ref(xc_ref)
239 doi_string = xc_f03_func_reference_get_doi(xc_ref)
240 WRITE (tmp_string, '(a1,i1,a2,a,a7,a)') '[', idx, '] ', &
241 trim(ref_string), ', doi: ', trim(doi_string)
242 last = first + len_trim(tmp_string) - 1
243 reference(first:last) = trim(tmp_string)
244 first = last + 1
245 empty = last + (maxlen - 1) - mod(last - 1, maxlen)
246 ! fill up line with 'spaces'
247 IF (empty /= last) THEN
248 reference(first:empty) = ' '
249 first = empty + 1
250 END IF
251 ! information about (optional) external parameters
252 n_params = xc_f03_func_info_get_n_ext_params(xc_info)
253 IF (n_params > 0) THEN
254 reference(first:first + maxlen - 1) = 'Optional external parameters:'//repeat(' ', maxlen - 28)
255 first = first + maxlen
256 END IF
257 DO i = 1, n_params
258 descr_string = xc_f03_func_info_get_ext_params_description(xc_info, i - 1)
259 last = first + len_trim(descr_string) - 1 + 3
260 reference(first:last) = ' * '//trim(descr_string)
261 first = last + 1
262 empty = last + (maxlen - 1) - mod(last - 1, maxlen)
263 ! fill up line with 'spaces'
264
265 IF (empty /= last) THEN
266 reference(first:empty) = ' '
267 first = empty + 1
268 END IF
269 END DO
270 idx = idx + 1
271 i_ref_old = i_ref
272 END DO
273 SELECT CASE (polarized)
274 CASE (xc_unpolarized)
275 WRITE (tmp_string, "('{scale=',f5.3,', spin-unpolarized}')") sc
276 CASE (xc_polarized)
277 WRITE (tmp_string, "('{scale=',f5.3,', spin-polarized}')") sc
278 CASE default
279 cpabort("Unsupported value for variable 'polarized'.")
280 END SELECT
281 last = first + len_trim(tmp_string) - 1
282 reference(first:last) = trim(tmp_string)
283 first = last + 1
284 ! fill with 'spaces'
285 reference(first:len(reference)) = ' '
286
287 IF (last > len(reference)) &
288 cpabort("Faulty reference length.")
289
290 CALL timestop(handle)
291
292 END SUBROUTINE xc_libxc_wrap_info_refs
293
294! **************************************************************************************************
295!> \brief Provides a version string.
296!> \param version ...
297!> \author A. Gloess (agloess)
298!>
299! **************************************************************************************************
300 SUBROUTINE xc_libxc_wrap_version(version)
301 CHARACTER(LEN=*), INTENT(OUT) :: version
302
303 CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_version'
304
305 INTEGER :: handle
306
307 CALL timeset(routinen, handle)
308
309 version = trim(libxc_version)
310
311 CALL timestop(handle)
312
313 END SUBROUTINE xc_libxc_wrap_version
314
315! **************************************************************************************************
316!> \brief Checks existence of functional in LibXC
317!> \param func_string ...
318!> \return ...
319!> \author F. Stein
320!> \note Remove prefix to keep compatibility, functionals can be specified (in
321!> LIBXC section) as:
322!> GGA_X_... or XC_GGA_X_...
323!> Starting from version 2.2.0 both name conventions are allowed, before
324!> the 'XC_' prefix was necessary.
325!>
326! **************************************************************************************************
327 LOGICAL FUNCTION xc_libxc_check_functional(func_string) RESULT(exists)
328 CHARACTER(LEN=*), INTENT(IN) :: func_string
329
330 CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_check_functional'
331
332 INTEGER :: func_id, handle
333
334 CALL timeset(routinen, handle)
335
336 IF (func_string(1:3) == "XC_") THEN
337 func_id = xc_f03_functional_get_number(func_string(4:len_trim(func_string)))
338 ELSE
339 func_id = xc_f03_functional_get_number(func_string(1:len_trim(func_string)))
340 END IF
341
342 exists = .true.
343 IF (func_id == -1) exists = .false.
344
345 CALL timestop(handle)
346
347 END FUNCTION xc_libxc_check_functional
348
349! **************************************************************************************************
350!> \brief Provides the functional ID.
351!> \param func_string ...
352!> \return ...
353!> \author A. Gloess (agloess)
354!> \note Remove prefix to keep compatibility, functionals can be specified (in
355!> LIBXC section) as:
356!> GGA_X_... or XC_GGA_X_...
357!> Starting from version 2.2.0 both name conventions are allowed, before
358!> the 'XC_' prefix was necessary.
359!>
360! **************************************************************************************************
361 INTEGER FUNCTION xc_libxc_wrap_functional_get_number(func_string) RESULT(func_id)
362 CHARACTER(LEN=*), INTENT(IN) :: func_string
363
364 CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_functional_get_number'
365
366 INTEGER :: handle
367
368 CALL timeset(routinen, handle)
369
370 IF (func_string(1:3) == "XC_") THEN
371 func_id = xc_f03_functional_get_number(func_string(4:len_trim(func_string)))
372 ELSE
373 func_id = xc_f03_functional_get_number(func_string(1:len_trim(func_string)))
374 END IF
375 IF (func_id == -1) THEN
376 cpabort(trim(func_string)//": wrong functional name")
377 END IF
378
379 CALL timestop(handle)
380
381 END FUNCTION xc_libxc_wrap_functional_get_number
382
383! **************************************************************************************************
384!> \brief Wrapper to test wether functional is considered under development in Libxc
385!> \param xc_info ...
386!>
387!> \return ...
388!> \author F. Stein (fstein93)
389! **************************************************************************************************
390 LOGICAL FUNCTION xc_libxc_wrap_is_under_development(xc_info)
391 TYPE(xc_f03_func_info_t) :: xc_info
392
393 IF (iand(xc_f03_func_info_get_flags(xc_info), xc_flags_development) == xc_flags_development) THEN
394 xc_libxc_wrap_is_under_development = .true.
395 ELSE
396 xc_libxc_wrap_is_under_development = .false.
397 END IF
398
399 END FUNCTION xc_libxc_wrap_is_under_development
400
401! **************************************************************************************************
402!> \brief Wrapper for functionals that need the Laplacian, all others can use
403!> a dummy array.
404!> \param func_id ...
405!>
406!> \return ...
407!> \author A. Gloess (agloess)
408! **************************************************************************************************
409 LOGICAL FUNCTION xc_libxc_wrap_needs_laplace(func_id)
410 ! Only some MGGA functionals needs the laplacian
411 INTEGER, INTENT(IN) :: func_id
412
413 CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_needs_laplace'
414
415 INTEGER :: handle
416 TYPE(xc_f03_func_info_t) :: xc_info
417 TYPE(xc_f03_func_t) :: xc_func
418
419 CALL timeset(routinen, handle)
420
421 ! Some MGGa need the laplace explicit and some just need an arbitrary array
422 ! of the correct size.
423 !
424 ! Assumption (.true. in v2.1.0 - v4.0.x):
425 ! if
426 ! functional is Laplace-dependent for XC_UNPOLARIZED
427 ! then
428 ! functional will be Laplace-dependent for XC_POLARIZED too.
429 !
430!$OMP CRITICAL(libxc_init)
431 CALL xc_f03_func_init(xc_func, func_id, xc_unpolarized)
432 xc_info = xc_f03_func_get_info(xc_func)
433!$OMP END CRITICAL(libxc_init)
434!$OMP BARRIER
435 IF (iand(xc_f03_func_info_get_flags(xc_info), xc_flags_needs_laplacian) == xc_flags_needs_laplacian) THEN
436 xc_libxc_wrap_needs_laplace = .true.
437 ELSE
438 xc_libxc_wrap_needs_laplace = .false.
439 END IF
440
441 CALL xc_f03_func_end(xc_func)
442
443 CALL timestop(handle)
444
445 END FUNCTION xc_libxc_wrap_needs_laplace
446
447! **************************************************************************************************
448!> \brief Wrapper for functionals that need special parameters.
449!> \param xc_func ...
450!> \param xc_info ...
451!> \param libxc_params ...
452!> \param no_exc ...
453!>
454!> \author A. Gloess (agloess)
455! **************************************************************************************************
456 SUBROUTINE xc_libxc_wrap_functional_set_params(xc_func, xc_info, libxc_params, no_exc)
457 TYPE(xc_f03_func_t), INTENT(INOUT) :: xc_func
458 TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
459 TYPE(section_vals_type), POINTER, INTENT(IN) :: libxc_params
460 LOGICAL, INTENT(INOUT) :: no_exc
461
462 CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_functional_set_params'
463
464 INTEGER :: handle, i, n_params
465 REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: params
466 CHARACTER(LEN=128) :: param_name
467
468 CALL timeset(routinen, handle)
469
470 n_params = xc_f03_func_info_get_n_ext_params(xc_info)
471 IF (n_params > 0) THEN
472 ALLOCATE (params(n_params))
473 DO i = 1, n_params
474 param_name = xc_f03_func_info_get_ext_params_name(xc_info, i - 1)
475
476 CALL section_vals_val_get(libxc_params, trim(param_name), r_val=params(i))
477 END DO
478
479 CALL xc_f03_func_set_ext_params(xc_func, params)
480 END IF
481
482 IF (iand(xc_f03_func_info_get_flags(xc_info), xc_flags_have_exc) == xc_flags_have_exc) THEN
483 no_exc = .false.
484 ELSE
485 no_exc = .true.
486 END IF
487
488 CALL timestop(handle)
489
490 END SUBROUTINE xc_libxc_wrap_functional_set_params
491
492#endif
493#endif
494END MODULE xc_libxc_wrap
cp2k
program cp2k
Main program of CP2K.
Definition cp2k.F:42
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
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_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:514
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:570
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
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
xc_libxc_wrap
Includes all necessary routines, functions and parameters from libxc. Provides CP2K routines/function...
Definition xc_libxc_wrap.F:22
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127