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spglib_f08.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 Interface for SPGLIB symmetry routines
10!> \par History
11!> \author jgh
12! **************************************************************************************************
13#ifdef __SPGLIB
14MODULE spglib_f08
15
16 USE iso_c_binding, ONLY: c_char,&
17 c_double,&
18 c_int
19
20 IMPLICIT NONE
21
22 PRIVATE
23
24 INTERFACE
25
26 FUNCTION spg_get_symmetry(rotation, translation, max_size, lattice, &
27 position, types, num_atom, symprec) bind(c)
28 import c_int, c_double
29 INTEGER(c_int), INTENT(inout) :: rotation(3, 3, *)
30 REAL(c_double), INTENT(inout) :: translation(3, *)
31 INTEGER(c_int), INTENT(in), value :: max_size
32 REAL(c_double), INTENT(in) :: lattice(3, 3), position(3, *)
33 INTEGER(c_int), INTENT(in) :: types(*)
34 INTEGER(c_int), INTENT(in), value :: num_atom
35 REAL(c_double), INTENT(in), value :: symprec
36 INTEGER(c_int) :: spg_get_symmetry
37 END FUNCTION spg_get_symmetry
38
39 FUNCTION spg_get_multiplicity(lattice, position, types, num_atom, symprec) bind(c)
40 import c_int, c_double
41 REAL(c_double), INTENT(in) :: lattice(3, 3), position(3, *)
42 INTEGER(c_int), INTENT(in) :: types(*)
43 INTEGER(c_int), INTENT(in), value :: num_atom
44 REAL(c_double), INTENT(in), value :: symprec
45 INTEGER(c_int) :: spg_get_multiplicity
46 END FUNCTION spg_get_multiplicity
47
48 FUNCTION spg_get_international(symbol, lattice, position, types, num_atom, symprec) bind(c)
49 import c_char, c_int, c_double
50 CHARACTER(kind=c_char), INTENT(out) :: symbol(11)
51 REAL(c_double), INTENT(in) :: lattice(3, 3), position(3, *)
52 INTEGER(c_int), INTENT(in) :: types(*)
53 INTEGER(c_int), INTENT(in), value :: num_atom
54 REAL(c_double), INTENT(in), value :: symprec
55 INTEGER(c_int) :: spg_get_international ! the number corresponding to 'symbol'. 0 on failure
56 END FUNCTION spg_get_international
57
58 FUNCTION spg_get_schoenflies(symbol, lattice, position, types, num_atom, symprec) bind(c)
59 import c_char, c_int, c_double
60 CHARACTER(kind=c_char), INTENT(out) :: symbol(7)
61 REAL(c_double), INTENT(in) :: lattice(3, 3), position(3, *)
62 INTEGER(c_int), INTENT(in) :: types(*)
63 INTEGER(c_int), INTENT(in), value :: num_atom
64 REAL(c_double), INTENT(in), value :: symprec
65 INTEGER(c_int) :: spg_get_schoenflies ! the number corresponding to 'symbol'. 0 on failure
66 END FUNCTION spg_get_schoenflies
67
68 FUNCTION spg_get_pointgroup(symbol, trans_mat, rotations, num_rotations) bind(c)
69 import c_char, c_int, c_double
70 CHARACTER(kind=c_char) :: symbol(6)
71 INTEGER(c_int), INTENT(inout) :: trans_mat(3, 3)
72 INTEGER(c_int), INTENT(in) :: rotations(3, 3, *)
73 INTEGER(c_int), INTENT(in), value :: num_rotations
74 INTEGER(c_int) :: spg_get_pointgroup
75 END FUNCTION spg_get_pointgroup
76
77 FUNCTION spg_get_ir_reciprocal_mesh(grid_point, map, mesh, &
78 is_shift, is_time_reversal, lattice, position, types, num_atom, symprec) bind(c)
79 import c_int, c_double
80! Beware the map refers to positions starting at 0
81 INTEGER(c_int), INTENT(out) :: grid_point(3, *), map(*) ! size is product(mesh)
82 INTEGER(c_int), INTENT(in) :: mesh(3), is_shift(3)
83 INTEGER(c_int), INTENT(in), value :: is_time_reversal
84 REAL(c_double), INTENT(in) :: lattice(3, 3), position(3, *)
85 INTEGER(c_int), INTENT(in) :: types(*)
86 INTEGER(c_int), INTENT(in), value :: num_atom
87 REAL(c_double), INTENT(in), value :: symprec
88 INTEGER(c_int) :: spg_get_ir_reciprocal_mesh ! the number of points in the reduced mesh
89 END FUNCTION spg_get_ir_reciprocal_mesh
90
91 FUNCTION spg_get_major_version() bind(c)
92 import c_int
93 INTEGER(c_int) :: spg_get_major_version
94 END FUNCTION spg_get_major_version
95
96 FUNCTION spg_get_minor_version() bind(c)
97 import c_int
98 INTEGER(c_int) :: spg_get_minor_version
99 END FUNCTION spg_get_minor_version
100
101 FUNCTION spg_get_micro_version() bind(c)
102 import c_int
103 INTEGER(c_int) :: spg_get_micro_version
104 END FUNCTION spg_get_micro_version
105
106 END INTERFACE
107
108 PUBLIC :: spg_get_symmetry, spg_get_multiplicity, spg_get_international, spg_get_schoenflies, &
109 spg_get_pointgroup, spg_get_ir_reciprocal_mesh, &
110 spg_get_major_version, spg_get_minor_version, spg_get_micro_version
111
112END MODULE spglib_f08
113#else
114! **************************************************************************************************
115!> \brief This is a stub for the Interface for SPGLIB symmetry routines
116!> \par History
117!> \author jgh
118! **************************************************************************************************
119MODULE spglib_f08
120
121 USE kinds, ONLY: dp
122
123#include "./base/base_uses.f90"
124
125 IMPLICIT NONE
126 PRIVATE
127 PUBLIC :: spg_get_symmetry, spg_get_multiplicity, spg_get_international, spg_get_schoenflies, &
128 spg_get_pointgroup, spg_get_ir_reciprocal_mesh, &
129 spg_get_major_version, spg_get_minor_version, spg_get_micro_version
130
131CONTAINS
132
133! **************************************************************************************************
134!> \brief ...
135!> \param rotation ...
136!> \param translation ...
137!> \param max_size ...
138!> \param lattice ...
139!> \param position ...
140!> \param types ...
141!> \param num_atom ...
142!> \param symprec ...
143!> \return ...
144! **************************************************************************************************
145 FUNCTION spg_get_symmetry(rotation, translation, max_size, lattice, &
146 position, types, num_atom, symprec)
147 INTEGER, INTENT(inout) :: rotation(:, :, :)
148 REAL(kind=dp), INTENT(inout) :: translation(:, :)
149 INTEGER, INTENT(in) :: max_size
150 REAL(kind=dp), INTENT(in) :: lattice(:, :), position(:, :)
151 INTEGER, INTENT(in) :: types(:), num_atom
152 REAL(kind=dp), INTENT(in) :: symprec
153 INTEGER :: spg_get_symmetry
154
155 mark_used(rotation)
156 mark_used(translation)
157 mark_used(max_size)
158 mark_used(lattice)
159 mark_used(position)
160 mark_used(types)
161 mark_used(num_atom)
162 mark_used(symprec)
163 spg_get_symmetry = 0
164 cpabort("Requires linking to the SPGLIB library.")
165 END FUNCTION spg_get_symmetry
166
167! **************************************************************************************************
168!> \brief ...
169!> \param lattice ...
170!> \param position ...
171!> \param types ...
172!> \param num_atom ...
173!> \param symprec ...
174!> \return ...
175! **************************************************************************************************
176 FUNCTION spg_get_multiplicity(lattice, position, types, num_atom, symprec)
177 REAL(kind=dp), INTENT(in) :: lattice(:, :), position(:, :)
178 INTEGER, INTENT(in) :: types(:), num_atom
179 REAL(kind=dp), INTENT(in) :: symprec
180 INTEGER :: spg_get_multiplicity
181
182 mark_used(lattice)
183 mark_used(position)
184 mark_used(types)
185 mark_used(num_atom)
186 mark_used(symprec)
187 spg_get_multiplicity = 0
188 cpabort("Requires linking to the SPGLIB library.")
189 END FUNCTION spg_get_multiplicity
190
191! **************************************************************************************************
192!> \brief ...
193!> \param symbol ...
194!> \param lattice ...
195!> \param position ...
196!> \param types ...
197!> \param num_atom ...
198!> \param symprec ...
199!> \return ...
200! **************************************************************************************************
201 FUNCTION spg_get_international(symbol, lattice, position, types, num_atom, symprec)
202 CHARACTER, INTENT(out) :: symbol(11)
203 REAL(kind=dp), INTENT(in) :: lattice(:, :), position(:, :)
204 INTEGER, INTENT(in) :: types(:), num_atom
205 REAL(kind=dp), INTENT(in) :: symprec
206 INTEGER :: spg_get_international
207
208! the number corresponding to 'symbol'. 0 on failure
209 mark_used(lattice)
210 mark_used(position)
211 mark_used(types)
212 mark_used(num_atom)
213 mark_used(symprec)
214 spg_get_international = 0
215 symbol = " "
216 cpabort("Requires linking to the SPGLIB library.")
217 END FUNCTION spg_get_international
218
219! **************************************************************************************************
220!> \brief ...
221!> \param symbol ...
222!> \param lattice ...
223!> \param position ...
224!> \param types ...
225!> \param num_atom ...
226!> \param symprec ...
227!> \return ...
228! **************************************************************************************************
229 FUNCTION spg_get_schoenflies(symbol, lattice, position, types, num_atom, symprec)
230 CHARACTER, INTENT(out) :: symbol(7)
231 REAL(kind=dp), INTENT(in) :: lattice(:, :), position(:, :)
232 INTEGER, INTENT(in) :: types(:), num_atom
233 REAL(kind=dp), INTENT(in) :: symprec
234 INTEGER :: spg_get_schoenflies
235
236! the number corresponding to 'symbol'. 0 on failure
237 mark_used(lattice)
238 mark_used(position)
239 mark_used(types)
240 mark_used(num_atom)
241 mark_used(symprec)
242 spg_get_schoenflies = 0
243 symbol = " "
244 cpabort("Requires linking to the SPGLIB library.")
245 END FUNCTION spg_get_schoenflies
246
247! **************************************************************************************************
248!> \brief ...
249!> \param symbol ...
250!> \param trans_mat ...
251!> \param rotations ...
252!> \param num_rotations ...
253!> \return ...
254! **************************************************************************************************
255 FUNCTION spg_get_pointgroup(symbol, trans_mat, rotations, num_rotations)
256 CHARACTER :: symbol(6)
257 INTEGER, INTENT(inout) :: trans_mat(:, :)
258 INTEGER, INTENT(in) :: rotations(:, :, :), num_rotations
259 INTEGER :: spg_get_pointgroup
260
261 mark_used(trans_mat)
262 mark_used(rotations)
263 mark_used(num_rotations)
264 spg_get_pointgroup = 0
265 symbol = " "
266 cpabort("Requires linking to the SPGLIB library.")
267 END FUNCTION spg_get_pointgroup
268
269! **************************************************************************************************
270!> \brief ...
271!> \param grid_point ...
272!> \param map ...
273!> \param mesh ...
274!> \param is_shift ...
275!> \param is_time_reversal ...
276!> \param lattice ...
277!> \param position ...
278!> \param types ...
279!> \param num_atom ...
280!> \param symprec ...
281!> \return ...
282! **************************************************************************************************
283 FUNCTION spg_get_ir_reciprocal_mesh(grid_point, map, mesh, &
284 is_shift, is_time_reversal, lattice, position, types, num_atom, symprec)
285 INTEGER, INTENT(out) :: grid_point(:, :), map(:)
286 INTEGER, INTENT(in) :: mesh(:), is_shift(:), is_time_reversal
287 REAL(kind=dp), INTENT(in) :: lattice(:, :), position(:, :)
288 INTEGER, INTENT(in) :: types(:), num_atom
289 REAL(kind=dp), INTENT(in) :: symprec
290 INTEGER :: spg_get_ir_reciprocal_mesh
291
292! size is product(mesh)
293
294! the number of points in the reduced mesh
295 mark_used(grid_point)
296 mark_used(map)
297 mark_used(mesh)
298 mark_used(is_shift)
299 mark_used(is_time_reversal)
300 mark_used(lattice)
301 mark_used(position)
302 mark_used(types)
303 mark_used(num_atom)
304 mark_used(symprec)
305 spg_get_ir_reciprocal_mesh = 0
306 cpabort("Requires linking to the SPGLIB library.")
307 END FUNCTION spg_get_ir_reciprocal_mesh
308
309! **************************************************************************************************
310!> \brief ...
311!> \return ...
312! **************************************************************************************************
317 END FUNCTION spg_get_major_version
318
319! **************************************************************************************************
320!> \brief ...
321!> \return ...
322! **************************************************************************************************
327 END FUNCTION spg_get_minor_version
328
329! **************************************************************************************************
330!> \brief ...
331!> \return ...
332! **************************************************************************************************
337 END FUNCTION spg_get_micro_version
338
339END MODULE spglib_f08
340
341#endif
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
spglib_f08
Interface for SPGLIB symmetry routines.
Definition spglib_f08.F:119
spglib_f08::spg_get_international
integer function, public spg_get_international(symbol, lattice, position, types, num_atom, symprec)
...
Definition spglib_f08.F:202
spglib_f08::spg_get_multiplicity
integer function, public spg_get_multiplicity(lattice, position, types, num_atom, symprec)
...
Definition spglib_f08.F:177
spglib_f08::spg_get_micro_version
integer function, public spg_get_micro_version()
...
Definition spglib_f08.F:334
spglib_f08::spg_get_minor_version
integer function, public spg_get_minor_version()
...
Definition spglib_f08.F:324
spglib_f08::spg_get_ir_reciprocal_mesh
integer function, public spg_get_ir_reciprocal_mesh(grid_point, map, mesh, is_shift, is_time_reversal, lattice, position, types, num_atom, symprec)
...
Definition spglib_f08.F:285
spglib_f08::spg_get_major_version
integer function, public spg_get_major_version()
...
Definition spglib_f08.F:314
spglib_f08::spg_get_pointgroup
integer function, public spg_get_pointgroup(symbol, trans_mat, rotations, num_rotations)
...
Definition spglib_f08.F:256
spglib_f08::spg_get_symmetry
integer function, public spg_get_symmetry(rotation, translation, max_size, lattice, position, types, num_atom, symprec)
...
Definition spglib_f08.F:147
spglib_f08::spg_get_schoenflies
integer function, public spg_get_schoenflies(symbol, lattice, position, types, num_atom, symprec)
...
Definition spglib_f08.F:230