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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 2000-2024 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
109 IMPLICIT NONE
110 PRIVATE
111
112 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_libxc_wrap'
113
114 CHARACTER(LEN=*), PARAMETER, PUBLIC :: libxc_version = xc_version
115
116 PUBLIC :: xc_f03_func_t, xc_f03_func_info_t
117 PUBLIC :: xc_f03_func_init, xc_f03_func_end
118 PUBLIC :: xc_f03_functional_get_name, xc_f03_available_functional_numbers, xc_f03_maximum_name_length, &
119 xc_f03_number_of_functionals, xc_f03_available_functional_names
120 PUBLIC :: xc_f03_func_get_info, xc_f03_func_info_get_family, xc_f03_func_info_get_kind, &
121 xc_f03_func_info_get_name, xc_f03_func_info_get_ext_params_name, &
122 xc_f03_func_info_get_ext_params_description, xc_f03_func_info_get_ext_params_default_value, &
123 xc_f03_func_info_get_n_ext_params
124 PUBLIC :: xc_f03_gga_exc, xc_f03_gga_exc_vxc, xc_f03_gga_exc_vxc_fxc, xc_f03_gga_fxc, &
125 xc_f03_gga_vxc, xc_f03_gga_vxc_fxc
126 PUBLIC :: xc_f03_lda, &
127 xc_f03_lda_exc, xc_f03_lda_exc_vxc, xc_f03_lda_exc_vxc_fxc, &
128 xc_f03_lda_fxc, xc_f03_lda_kxc, xc_f03_lda_vxc
129 PUBLIC :: xc_f03_mgga, xc_f03_mgga_exc, xc_f03_mgga_exc_vxc, xc_f03_mgga_fxc, &
130 xc_f03_mgga_vxc, xc_f03_mgga_vxc_fxc
131
132 PUBLIC :: xc_family_lda, xc_family_gga, xc_family_mgga, &
133 xc_family_hyb_lda, xc_family_hyb_gga, xc_family_hyb_mgga
134
135 PUBLIC :: xc_unpolarized, xc_polarized
136
137 PUBLIC :: xc_exchange, xc_correlation, xc_exchange_correlation, xc_kinetic
138
139! wrappers for routines
140 PUBLIC :: xc_libxc_wrap_info_refs, &
141 xc_libxc_wrap_version, &
142 xc_libxc_wrap_functional_get_number, &
143 xc_libxc_wrap_needs_laplace, &
144 xc_libxc_wrap_functional_set_params, &
145 xc_libxc_wrap_is_under_development, &
146 xc_libxc_get_reference_length, &
147 xc_libxc_check_functional
148
149CONTAINS
150
151! **************************************************************************************************
152!> \brief Provides the reference(s) for this functional.
153!> \param xc_info func_info object of the functional
154!> \return upper bound for the length of the reference string
155!> \author F. Stein
156! **************************************************************************************************
157 FUNCTION xc_libxc_get_reference_length(xc_info) RESULT(length)
158
159 TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
160 INTEGER :: length
161
162 CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_get_reference_length'
163 INTEGER, PARAMETER :: maxlen = 67
164
165 CHARACTER(LEN=128) :: descr_string
166 CHARACTER(LEN=1024) :: doi_string, ref_string
167 INTEGER :: i, i_ref, i_ref_old, n_params, handle
168 TYPE(xc_f03_func_reference_t) :: xc_ref
169
170 CALL timeset(routinen, handle)
171
172 ! We are counting the number of necessary lines by carrying out a dry run of xc_libxc_wrap_info_refs
173 i_ref = 0
174 i_ref_old = -1
175 length = 0
176 DO WHILE (i_ref >= 0 .AND. i_ref /= i_ref_old)
177 ! information about functional references
178 xc_ref = xc_f03_func_info_get_references(xc_info, i_ref)
179 ref_string = xc_f03_func_reference_get_ref(xc_ref)
180 doi_string = xc_f03_func_reference_get_doi(xc_ref)
181 length = length + len_trim(ref_string) + len_trim(doi_string) + 11
182 IF (mod(length, maxlen) /= 0) length = length + maxlen - mod(length, maxlen)
183 ! information about (optional) external parameters
184 n_params = xc_f03_func_info_get_n_ext_params(xc_info)
185 IF (n_params > 0) THEN
186 length = length + maxlen
187 END IF
188 DO i = 1, n_params
189 descr_string = xc_f03_func_info_get_ext_params_description(xc_info, i - 1)
190 length = length + len_trim(descr_string) + 3
191 IF (mod(length, maxlen) /= 0) length = length + maxlen - mod(length, maxlen)
192 END DO
193 i_ref_old = i_ref
194 END DO
195 ! two additional lines for spin polarization, scaling factor and buffer
196 length = length + 2*maxlen
197
198 CALL timestop(handle)
199
200 END FUNCTION xc_libxc_get_reference_length
201
202! **************************************************************************************************
203!> \brief Provides the reference(s) for this functional.
204!> \param xc_info ...
205!> \param polarized ...
206!> \param sc ...
207!> \param reference ...
208!>
209!> \author A. Gloess (agloess)
210! **************************************************************************************************
211 SUBROUTINE xc_libxc_wrap_info_refs(xc_info, polarized, sc, reference)
212 TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
213 INTEGER, INTENT(IN) :: polarized
214 REAL(KIND=dp), INTENT(IN) :: sc
215 CHARACTER(LEN=*), INTENT(OUT) :: reference
216
217 CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_info_refs'
218 INTEGER, PARAMETER :: maxlen = 67
219
220 CHARACTER(LEN=128) :: descr_string
221 CHARACTER(LEN=1028) :: doi_string, ref_string
222 ! conservative estimate of the necessary length: 2*1028+11=2067
223 CHARACTER(LEN=2067) :: tmp_string
224 INTEGER :: empty, first, handle, i, i_ref, i_ref_old, idx, &
225 last, n_params
226 TYPE(xc_f03_func_reference_t) :: xc_ref
227
228 CALL timeset(routinen, handle)
229
230 i_ref = 0
231 i_ref_old = -1
232 idx = 1
233 first = 1
234 DO WHILE (i_ref >= 0 .AND. i_ref /= i_ref_old)
235 ! information about functional references
236 xc_ref = xc_f03_func_info_get_references(xc_info, i_ref)
237 ref_string = xc_f03_func_reference_get_ref(xc_ref)
238 doi_string = xc_f03_func_reference_get_doi(xc_ref)
239 WRITE (tmp_string, '(a1,i1,a2,a,a7,a)') '[', idx, '] ', &
240 trim(ref_string), ', doi: ', trim(doi_string)
241 last = first + len_trim(tmp_string) - 1
242 reference(first:last) = trim(tmp_string)
243 first = last + 1
244 empty = last + (maxlen - 1) - mod(last - 1, maxlen)
245 ! fill up line with 'spaces'
246 IF (empty /= last) THEN
247 reference(first:empty) = ' '
248 first = empty + 1
249 END IF
250 ! information about (optional) external parameters
251 n_params = xc_f03_func_info_get_n_ext_params(xc_info)
252 IF (n_params > 0) THEN
253 reference(first:first + maxlen - 1) = 'Optional external parameters:'//repeat(' ', maxlen - 28)
254 first = first + maxlen
255 END IF
256 DO i = 1, n_params
257 descr_string = xc_f03_func_info_get_ext_params_description(xc_info, i - 1)
258 last = first + len_trim(descr_string) - 1 + 3
259 reference(first:last) = ' * '//trim(descr_string)
260 first = last + 1
261 empty = last + (maxlen - 1) - mod(last - 1, maxlen)
262 ! fill up line with 'spaces'
263
264 IF (empty /= last) THEN
265 reference(first:empty) = ' '
266 first = empty + 1
267 END IF
268 END DO
269 idx = idx + 1
270 i_ref_old = i_ref
271 END DO
272 SELECT CASE (polarized)
273 CASE (xc_unpolarized)
274 WRITE (tmp_string, "('{scale=',f5.3,', spin-unpolarized}')") sc
275 CASE (xc_polarized)
276 WRITE (tmp_string, "('{scale=',f5.3,', spin-polarized}')") sc
277 CASE default
278 cpabort("Unsupported value for variable 'polarized'.")
279 END SELECT
280 last = first + len_trim(tmp_string) - 1
281 reference(first:last) = trim(tmp_string)
282 first = last + 1
283 ! fill with 'spaces'
284 reference(first:len(reference)) = ' '
285
286 IF (last > len(reference)) &
287 cpabort("Faulty reference length.")
288
289 CALL timestop(handle)
290
291 END SUBROUTINE xc_libxc_wrap_info_refs
292
293! **************************************************************************************************
294!> \brief Provides a version string.
295!> \param version ...
296!> \author A. Gloess (agloess)
297!>
298! **************************************************************************************************
299 SUBROUTINE xc_libxc_wrap_version(version)
300 CHARACTER(LEN=*), INTENT(OUT) :: version
301
302 CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_version'
303
304 INTEGER :: handle
305
306 CALL timeset(routinen, handle)
307
308 version = trim(libxc_version)
309
310 CALL timestop(handle)
311
312 END SUBROUTINE xc_libxc_wrap_version
313
314! **************************************************************************************************
315!> \brief Checks existence of functional in LibXC
316!> \param func_string ...
317!> \return ...
318!> \author F. Stein
319!> \note Remove prefix to keep compatibility, functionals can be specified (in
320!> LIBXC section) as:
321!> GGA_X_... or XC_GGA_X_...
322!> Starting from version 2.2.0 both name conventions are allowed, before
323!> the 'XC_' prefix was necessary.
324!>
325! **************************************************************************************************
326 LOGICAL FUNCTION xc_libxc_check_functional(func_string) RESULT(exists)
327 CHARACTER(LEN=*), INTENT(IN) :: func_string
328
329 CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_check_functional'
330
331 INTEGER :: func_id, handle
332
333 CALL timeset(routinen, handle)
334
335 IF (func_string(1:3) == "XC_") THEN
336 func_id = xc_f03_functional_get_number(func_string(4:len_trim(func_string)))
337 ELSE
338 func_id = xc_f03_functional_get_number(func_string(1:len_trim(func_string)))
339 END IF
340
341 exists = .true.
342 IF (func_id == -1) exists = .false.
343
344 CALL timestop(handle)
345
346 END FUNCTION xc_libxc_check_functional
347
348! **************************************************************************************************
349!> \brief Provides the functional ID.
350!> \param func_string ...
351!> \return ...
352!> \author A. Gloess (agloess)
353!> \note Remove prefix to keep compatibility, functionals can be specified (in
354!> LIBXC section) as:
355!> GGA_X_... or XC_GGA_X_...
356!> Starting from version 2.2.0 both name conventions are allowed, before
357!> the 'XC_' prefix was necessary.
358!>
359! **************************************************************************************************
360 INTEGER FUNCTION xc_libxc_wrap_functional_get_number(func_string) RESULT(func_id)
361 CHARACTER(LEN=*), INTENT(IN) :: func_string
362
363 CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_functional_get_number'
364
365 INTEGER :: handle
366
367 CALL timeset(routinen, handle)
368
369 IF (func_string(1:3) == "XC_") THEN
370 func_id = xc_f03_functional_get_number(func_string(4:len_trim(func_string)))
371 ELSE
372 func_id = xc_f03_functional_get_number(func_string(1:len_trim(func_string)))
373 END IF
374 IF (func_id == -1) THEN
375 cpabort(trim(func_string)//": wrong functional name")
376 END IF
377
378 CALL timestop(handle)
379
380 END FUNCTION xc_libxc_wrap_functional_get_number
381
382! **************************************************************************************************
383!> \brief Wrapper to test wether functional is considered under development in Libxc
384!> \param xc_info ...
385!>
386!> \return ...
387!> \author F. Stein (fstein93)
388! **************************************************************************************************
389 LOGICAL FUNCTION xc_libxc_wrap_is_under_development(xc_info)
390 TYPE(xc_f03_func_info_t) :: xc_info
391
392 IF (iand(xc_f03_func_info_get_flags(xc_info), xc_flags_development) == xc_flags_development) THEN
393 xc_libxc_wrap_is_under_development = .true.
394 ELSE
395 xc_libxc_wrap_is_under_development = .false.
396 END IF
397
398 END FUNCTION xc_libxc_wrap_is_under_development
399
400! **************************************************************************************************
401!> \brief Wrapper for functionals that need the Laplacian, all others can use
402!> a dummy array.
403!> \param func_id ...
404!>
405!> \return ...
406!> \author A. Gloess (agloess)
407! **************************************************************************************************
408 LOGICAL FUNCTION xc_libxc_wrap_needs_laplace(func_id)
409 ! Only some MGGA functionals needs the laplacian
410 INTEGER, INTENT(IN) :: func_id
411
412 CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_needs_laplace'
413
414 INTEGER :: handle
415 TYPE(xc_f03_func_info_t) :: xc_info
416 TYPE(xc_f03_func_t) :: xc_func
417
418 CALL timeset(routinen, handle)
419
420 ! Some MGGa need the laplace explicit and some just need an arbitrary array
421 ! of the correct size.
422 !
423 ! Assumption (.true. in v2.1.0 - v4.0.x):
424 ! if
425 ! functional is Laplace-dependent for XC_UNPOLARIZED
426 ! then
427 ! functional will be Laplace-dependent for XC_POLARIZED too.
428 !
429!$OMP CRITICAL(libxc_init)
430 CALL xc_f03_func_init(xc_func, func_id, xc_unpolarized)
431 xc_info = xc_f03_func_get_info(xc_func)
432!$OMP END CRITICAL(libxc_init)
433!$OMP BARRIER
434 IF (iand(xc_f03_func_info_get_flags(xc_info), xc_flags_needs_laplacian) == xc_flags_needs_laplacian) THEN
435 xc_libxc_wrap_needs_laplace = .true.
436 ELSE
437 xc_libxc_wrap_needs_laplace = .false.
438 END IF
439
440 CALL xc_f03_func_end(xc_func)
441
442 CALL timestop(handle)
443
444 END FUNCTION xc_libxc_wrap_needs_laplace
445
446! **************************************************************************************************
447!> \brief Wrapper for functionals that need special parameters.
448!> \param xc_func ...
449!> \param xc_info ...
450!> \param libxc_params ...
451!> \param no_exc ...
452!>
453!> \author A. Gloess (agloess)
454! **************************************************************************************************
455 SUBROUTINE xc_libxc_wrap_functional_set_params(xc_func, xc_info, libxc_params, no_exc)
456 TYPE(xc_f03_func_t), INTENT(INOUT) :: xc_func
457 TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
458 TYPE(section_vals_type), POINTER, INTENT(IN) :: libxc_params
459 LOGICAL, INTENT(INOUT) :: no_exc
460
461 CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_functional_set_params'
462
463 INTEGER :: handle, i, n_params
464 REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: params
465 CHARACTER(LEN=128) :: param_name
466
467 CALL timeset(routinen, handle)
468
469 n_params = xc_f03_func_info_get_n_ext_params(xc_info)
470 IF (n_params > 0) THEN
471 ALLOCATE (params(n_params))
472 DO i = 1, n_params
473 param_name = xc_f03_func_info_get_ext_params_name(xc_info, i - 1)
474
475 CALL section_vals_val_get(libxc_params, trim(param_name), r_val=params(i))
476 END DO
477
478 CALL xc_f03_func_set_ext_params(xc_func, params)
479 END IF
480
481 IF (iand(xc_f03_func_info_get_flags(xc_info), xc_flags_have_exc) == xc_flags_have_exc) THEN
482 no_exc = .false.
483 ELSE
484 no_exc = .true.
485 END IF
486
487 CALL timestop(handle)
488
489 END SUBROUTINE xc_libxc_wrap_functional_set_params
490
491#endif
492#endif
493END 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)
creates a list of keywords
Definition input_section_types.F:156
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:504
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:560
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:231
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
xc_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:126