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Update spglib to 1.8

This commit is contained in:
Atsushi Togo 2015-06-25 22:04:21 +09:00
parent 6f36bbfa11
commit d9727125ff
36 changed files with 1597 additions and 315 deletions
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33
c/spglib/cell.c
View File

@ -1,5 +1,36 @@
/* cell.c */
/* Copyright (C) 2008 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#include <stdlib.h>
#include <stdio.h>

33
c/spglib/debug.c
View File

@ -1,5 +1,36 @@
/* debug.c */
/* Copyright (C) 2008 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifdef SPGDEBUG
#include <stdio.h>

33
c/spglib/hall_symbol.c
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@ -1,5 +1,36 @@
/* hall_symbol.c */
/* Copyright (C) 2010 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#include <stdio.h>
#include "lattice.h"

33
c/spglib/kpoint.c
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@ -1,5 +1,36 @@
/* kpoint.c */
/* Copyright (C) 2008 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#include <stdio.h>
#include <stdlib.h>

35
c/spglib/lattice.c
View File

@ -1,5 +1,36 @@
/* lattice.c */
/* Copyright (C) 2010 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#include <stdio.h>
#include <stdlib.h>
@ -121,7 +152,7 @@ static Centering get_centering(double correction_mat[3][3],
}
}
if (det == 3) {
/* hR (a=b) but not hP (a=b=c) */
/* hP (a=b) but not hR (a=b=c) */
centering = R_CENTER;
mat_multiply_matrix_id3(trans_corr_mat, transform_mat, rhombo_obverse);
if (mat_is_int_matrix(trans_corr_mat, INT_PREC)) {

33
c/spglib/mathfunc.c
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@ -1,5 +1,36 @@
/* mathfunc.c */
/* Copyright (C) 2008 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#include <stdio.h>
#include <stdlib.h>

34
c/spglib/niggli.c
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@ -1,4 +1,36 @@
/* niggli.c */
/* Copyright (C) 2015 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#include <stdio.h>
#include <math.h>

33
c/spglib/pointgroup.c
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@ -1,5 +1,36 @@
/* pointgroup.c */
/* Copyright (C) 2008 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#include <string.h>
#include <stdio.h>

482
c/spglib/primitive.c
View File

@ -1,5 +1,36 @@
/* primitive.c */
/* Copyright (C) 2008 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#include <stdio.h>
#include <stdlib.h>
@ -11,26 +42,40 @@
#include "debug.h"
#include <assert.h>
#define INCREASE_RATE 2.0
#define REDUCE_RATE 0.95
static double A_mat[3][3] = {{ 1, 0, 0},
{ 0, 1./2,-1./2},
{ 0, 1./2, 1./2}};
static double C_mat[3][3] = {{ 1./2, 1./2, 0},
{-1./2, 1./2, 0},
{ 0, 0, 1}};
static double R_mat[3][3] = {{ 2./3,-1./3,-1./3 },
{ 1./3, 1./3,-2./3 },
{ 1./3, 1./3, 1./3 }};
static double I_mat[3][3] = {{-1./2, 1./2, 1./2 },
{ 1./2,-1./2, 1./2 },
{ 1./2, 1./2,-1./2 }};
static double F_mat[3][3] = {{ 0, 1./2, 1./2 },
{ 1./2, 0, 1./2 },
{ 1./2, 1./2, 0 }};
static Primitive * get_primitive(SPGCONST Cell * cell, const double symprec);
static int set_primitive_positions(Cell * primitive_cell,
const VecDBL * position,
const Cell * cell,
int * const * table);
static VecDBL * get_positions_primitive(SPGCONST Cell * cell,
SPGCONST double prim_lat[3][3]);
static int get_overlap_table(int ** table,
SPGCONST Cell *primitive_cell,
const VecDBL * position,
const int *types,
const double symprec);
static int check_overlap_table(SPGCONST int **overlap_table,
const int cell_size,
const int ratio);
static void free_overlap_table(int ** table, const int size);
static int ** allocate_overlap_table(const int size);
static void set_primitive_positions(Cell * primitive_cell,
const VecDBL * position,
const Cell * cell,
const int * mapping_table,
const int * overlap_table);
static VecDBL *
translate_atoms_in_primitive_lattice(SPGCONST Cell * cell,
SPGCONST double prim_lat[3][3]);
static int * get_overlap_table(SPGCONST Cell *primitive_cell,
const VecDBL * position,
const int *types,
const double symprec);
static Cell * get_cell_with_smallest_lattice(SPGCONST Cell * cell,
const double symprec);
static Cell * get_primitive_cell(int * mapping_table,
@ -103,10 +148,69 @@ Primitive * prm_get_primitive(SPGCONST Cell * cell, const double symprec)
return get_primitive(cell, symprec);
}
/* Return NULL if failed */
Primitive * prm_transform_to_primitive(SPGCONST Cell * cell,
SPGCONST double trans_mat_Bravais[3][3],
const Centering centering,
const double symprec)
{
int multi;
double tmat[3][3];
Primitive * primitive;
if ((primitive = prm_alloc_primitive(cell->size)) == NULL) {
return NULL;
}
switch (centering) {
case NO_CENTER:
mat_copy_matrix_d3(tmat, trans_mat_Bravais);
break;
case A_FACE:
mat_multiply_matrix_d3(tmat, trans_mat_Bravais, A_mat);
break;
case C_FACE:
mat_multiply_matrix_d3(tmat, trans_mat_Bravais, C_mat);
break;
case FACE:
mat_multiply_matrix_d3(tmat, trans_mat_Bravais, F_mat);
break;
case BODY:
mat_multiply_matrix_d3(tmat, trans_mat_Bravais, I_mat);
break;
case R_CENTER:
mat_multiply_matrix_d3(tmat, trans_mat_Bravais, R_mat);
break;
default:
goto err;
}
multi = mat_Nint(1.0 / mat_get_determinant_d3(tmat));
if ((primitive->cell = cel_alloc_cell(cell->size / multi)) == NULL) {
goto err;
}
mat_multiply_matrix_d3(primitive->cell->lattice,
cell->lattice,
tmat);
if (trim_cell(primitive->cell,
primitive->mapping_table,
cell,
symprec)) {
return primitive;
}
err:
prm_free_primitive(primitive);
primitive = NULL;
return NULL;
}
/* Return NULL if failed */
static Primitive * get_primitive(SPGCONST Cell * cell, const double symprec)
{
int i, attempt, is_found = 0;
int i, attempt;
double tolerance;
Primitive *primitive;
VecDBL * pure_trans;
@ -123,32 +227,27 @@ static Primitive * get_primitive(SPGCONST Cell * cell, const double symprec)
tolerance = symprec;
for (attempt = 0; attempt < 100; attempt++) {
if ((pure_trans = sym_get_pure_translation(cell, tolerance)) == NULL) {
printf("***** hoge ******\n");
goto cont;
}
if (pure_trans->size == 1) {
if ((primitive->cell = get_cell_with_smallest_lattice(cell, tolerance))
== NULL) {
mat_free_VecDBL(pure_trans);
goto cont;
}
for (i = 0; i < cell->size; i++) {
primitive->mapping_table[i] = i;
!= NULL) {
for (i = 0; i < cell->size; i++) {
primitive->mapping_table[i] = i;
}
goto found;
}
} else {
if ((primitive->cell = get_primitive_cell(primitive->mapping_table,
cell,
pure_trans,
tolerance)) == NULL) {
mat_free_VecDBL(pure_trans);
goto cont;
tolerance)) != NULL) {
goto found;
}
}
is_found = 1;
break;
mat_free_VecDBL(pure_trans);
cont:
tolerance *= REDUCE_RATE;
@ -156,14 +255,12 @@ static Primitive * get_primitive(SPGCONST Cell * cell, const double symprec)
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
}
prm_free_primitive(primitive);
return NULL;
found:
primitive->tolerance = tolerance;
mat_free_VecDBL(pure_trans);
if (is_found) {
primitive->tolerance = tolerance;
} else {
prm_free_primitive(primitive);
}
return primitive;
}
@ -269,141 +366,99 @@ static int trim_cell(Cell * primitive_cell,
{
int i, index_prim_atom;
VecDBL * position;
int **overlap_table;
int *overlap_table;
position = NULL;
overlap_table = NULL;
if ((overlap_table = allocate_overlap_table(cell->size)) == NULL) {
goto err;
}
if ((position = get_positions_primitive(cell, primitive_cell->lattice))
if ((position =
translate_atoms_in_primitive_lattice(cell, primitive_cell->lattice))
== NULL) {
free_overlap_table(overlap_table, cell->size);
goto err;
}
if (! get_overlap_table(overlap_table,
primitive_cell,
position,
cell->types,
symprec)) {goto err_with_free;}
if ((overlap_table = get_overlap_table(primitive_cell,
position,
cell->types,
symprec)) == NULL) {
mat_free_VecDBL(position);
goto err;
}
index_prim_atom = 0;
for (i = 0; i < cell->size; i++) {
if (overlap_table[i][0] == i) {
if (overlap_table[i] == i) {
mapping_table[i] = index_prim_atom;
primitive_cell->types[index_prim_atom] = cell->types[i];
index_prim_atom++;
} else {
mapping_table[i] = mapping_table[overlap_table[i][0]];
mapping_table[i] = mapping_table[overlap_table[i]];
}
}
if (! set_primitive_positions(primitive_cell,
position,
cell,
overlap_table)) {goto err_with_free;}
set_primitive_positions(primitive_cell,
position,
cell,
mapping_table,
overlap_table);
mat_free_VecDBL(position);
free_overlap_table(overlap_table, cell->size);
/* free_overlap_table(overlap_table, cell->size); */
free(overlap_table);
return 1;
err_with_free:
mat_free_VecDBL(position);
free_overlap_table(overlap_table, cell->size);
err:
return 0;
}
/* Return 0 if failed */
static int set_primitive_positions(Cell * primitive_cell,
const VecDBL * position,
const Cell * cell,
int * const * table)
static void set_primitive_positions(Cell * primitive_cell,
const VecDBL * position,
const Cell * cell,
const int * mapping_table,
const int * overlap_table)
{
int i, j, k, ratio, index_prim_atom;
int *is_equivalent;
int i, j, k, l, multi;
is_equivalent = NULL;
if ((is_equivalent = (int*) malloc(cell->size * sizeof(int))) == NULL) {
warning_print("spglib: Memory could not be allocated ");
goto err;
}
for (i = 0; i < cell->size; i++) {
is_equivalent[i] = 0;
}
ratio = cell->size / primitive_cell->size;
/* Copy positions. Positions of overlapped atoms are averaged. */
index_prim_atom = 0;
for (i = 0; i < cell->size; i++) {
if (! is_equivalent[i]) {
primitive_cell->types[index_prim_atom] = cell->types[i];
for (j = 0; j < 3; j++) {
primitive_cell->position[index_prim_atom][j] = 0;
}
for (j = 0; j < ratio; j++) { /* Loop for averaging positions */
is_equivalent[table[i][j]] = 1;
for (k = 0; k < 3; k++) {
/* boundary treatment */
/* One is at right and one is at left or vice versa. */
if (mat_Dabs(position->vec[table[i][0]][k] -
position->vec[table[i][j]][k]) > 0.5) {
if (position->vec[table[i][j]][k] < 0) {
primitive_cell->position[index_prim_atom][k] =
primitive_cell->position[index_prim_atom][k] +
position->vec[table[i][j]][k] + 1;
} else {
primitive_cell->position[index_prim_atom][k] =
primitive_cell->position[index_prim_atom][k] +
position->vec[table[i][j]][k] - 1;
}
} else {
primitive_cell->position[index_prim_atom][k] =
primitive_cell->position[index_prim_atom][k] +
position->vec[table[i][j]][k];
}
}
}
for (j = 0; j < 3; j++) { /* take average and reduce */
primitive_cell->position[index_prim_atom][j] =
primitive_cell->position[index_prim_atom][j] / ratio;
primitive_cell->position[index_prim_atom][j] =
primitive_cell->position[index_prim_atom][j] -
mat_Nint(primitive_cell->position[index_prim_atom][j]);
}
index_prim_atom++;
for (i = 0; i < primitive_cell->size; i++) {
for (j = 0; j < 3; j++) {
primitive_cell->position[i][j] = 0;
}
}
free(is_equivalent);
is_equivalent = NULL;
if (! (index_prim_atom == primitive_cell->size)) {
warning_print("spglib: Atomic positions of primitive cell could not be determined ");
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
goto err;
/* Positions of overlapped atoms are averaged. */
for (i = 0; i < cell->size; i++) {
j = mapping_table[i];
k = overlap_table[i];
for (l = 0; l < 3; l++) {
/* boundary treatment */
/* One is at right and one is at left or vice versa. */
if (mat_Dabs(position->vec[k][l] - position->vec[i][l]) > 0.5) {
if (position->vec[i][l] < 0) {
primitive_cell->position[j][l] += position->vec[i][l] + 1;
} else {
primitive_cell->position[j][l] += position->vec[i][l] - 1;
}
} else {
primitive_cell->position[j][l] += position->vec[i][l];
}
}
}
return 1;
err:
return 0;
multi = cell->size / primitive_cell->size;
for (i = 0; i < primitive_cell->size; i++) {
for (j = 0; j < 3; j++) {
primitive_cell->position[i][j] /= multi;
primitive_cell->position[i][j] -= mat_Nint(primitive_cell->position[i][j]);
}
}
}
/* Return NULL if failed */
static VecDBL * get_positions_primitive(SPGCONST Cell * cell,
SPGCONST double prim_lat[3][3])
static VecDBL *
translate_atoms_in_primitive_lattice(SPGCONST Cell * cell,
SPGCONST double prim_lat[3][3])
{
int i, j;
double tmp_matrix[3][3], axis_inv[3][3];
@ -434,29 +489,27 @@ static VecDBL * get_positions_primitive(SPGCONST Cell * cell,
/* If overlap_table is correctly obtained, */
/* shape of overlap_table will be (cell->size, cell->size / primitive->size). */
/* Return 0 if failed */
static int get_overlap_table(int **overlap_table,
SPGCONST Cell *primitive_cell,
const VecDBL * position,
const int *types,
const double symprec)
/* Return NULL if failed */
static int * get_overlap_table(SPGCONST Cell *primitive_cell,
const VecDBL * position,
const int *types,
const double symprec)
{
int i, j, attempt, num_overlap, ratio, cell_size;
int i, j, attempt, num_overlap, ratio, cell_size, count;
double trim_tolerance;
int *overlap_table;
cell_size = position->size;
ratio = cell_size / primitive_cell->size;
trim_tolerance = symprec;
if ((overlap_table = (int*)malloc(sizeof(int) * cell_size)) == NULL) {
return NULL;
}
for (attempt = 0; attempt < 100; attempt++) {
/* Each value of -1 has to be overwritten by 0 or positive numbers. */
for (i = 0; i < cell_size; i++) {
for (j = 0; j < cell_size; j++) {
overlap_table[i][j] = -1;
}
}
for (i = 0; i < cell_size; i++) {
overlap_table[i] = -1;
num_overlap = 0;
for (j = 0; j < cell_size; j++) {
if (types[i] == types[j]) {
@ -464,106 +517,57 @@ static int get_overlap_table(int **overlap_table,
position->vec[j],
primitive_cell->lattice,
trim_tolerance)) {
overlap_table[i][num_overlap] = j;
num_overlap++;
if (overlap_table[i] == -1) {
overlap_table[i] = j;
assert(j <= i);
}
}
}
}
if (num_overlap == ratio) {
continue;
}
if (num_overlap < ratio) {
trim_tolerance *= INCREASE_RATE;
warning_print("spglib: Increase tolerance to %f ", trim_tolerance);
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
goto cont;
}
if (num_overlap > ratio) {
trim_tolerance *= REDUCE_RATE;
warning_print("spglib: Reduce tolerance to %f ", trim_tolerance);
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
goto cont;
}
}
if (check_overlap_table(overlap_table, cell_size, ratio)) {
goto found;
for (i = 0; i < cell_size; i++) {
if (overlap_table[i] != i) {
continue;
}
count = 0;
for (j = 0; j < cell_size; j++) {
if (i == overlap_table[j]) {
count++;
}
}
assert(count == ratio);
}
if (num_overlap < ratio) {
trim_tolerance *= INCREASE_RATE;
warning_print("spglib: Increase tolerance to %f ", trim_tolerance);
} else {
trim_tolerance *= REDUCE_RATE;
warning_print("spglib: Reduce tolerance to %f ", trim_tolerance);
}
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
goto found;
cont:
;
}
warning_print("spglib: Could not trim cell into primitive ");
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
return 0;
return NULL;
found:
return 1;
}
/* Retrun 0 if failed */
static int check_overlap_table(SPGCONST int **overlap_table,
const int cell_size,
const int ratio) {
int i, j, index_compared, all_ok;
all_ok = 1;
for (i = 0; i < cell_size; i++) {
index_compared = overlap_table[i][0];
for (j = 0; j < cell_size; j++) {
if (! (overlap_table[i][j] == overlap_table[index_compared][j])) {
all_ok = 0;
break;
}
if (j < ratio) {
if (overlap_table[i][j] == -1) {
all_ok = 0;
break;
}
} else {
if (overlap_table[i][j] > -1) {
all_ok = 0;
break;
}
}
}
if (! all_ok) {
break;
}
}
return all_ok;
}
static void free_overlap_table(int **table, const int size)
{
int i;
for (i = 0; i < size; i++) {
free(table[i]);
table[i] = NULL;
}
free(table);
table = NULL;
}
static int ** allocate_overlap_table(const int size)
{
int i, j;
int **table;
table = NULL;
if ((table = (int**)malloc(size * sizeof(int*))) == NULL) {
warning_print("spglib: Memory could not be allocated ");
return NULL;
}
for (i = 0; i < size; i++) {
if ((table[i] = (int*)malloc(size * sizeof(int))) == NULL) {
warning_print("spglib: Memory could not be allocated ");
for (j = 0; j < i; j++) {
free(table[j]);
table[j] = NULL;
}
free(table);
table = NULL;
return NULL;
}
}
return table;
found:
return overlap_table;
}
/* Return 0 if failed */

33
c/spglib/refinement.c
View File

@ -1,3 +1,36 @@
/* Copyright (C) 2011 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
/* refinement.c */
/* Copyright (C) 2011 Atsushi Togo */

33
c/spglib/site_symmetry.c
View File

@ -1,5 +1,36 @@
/* site_symmetry.c */
/* Copyright (C) 2011 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#include <stdio.h>
#include <stdlib.h>

35
c/spglib/sitesym_database.c
View File

@ -1,5 +1,36 @@
/* sitesym_database.c */
/* Copyright (C) 2008 Atsushi Togo */
/* Copyright (C) 2011 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
static const int position_wyckoff[] =
{ 0, /* The first element is dummy. */

33
c/spglib/spacegroup.c
View File

@ -1,5 +1,36 @@
/* spacegroup.c */
/* Copyright (C) 2010 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#include <stdio.h>
#include <stdlib.h>

33
c/spglib/spg_database.c
View File

@ -1,5 +1,36 @@
/* spg_database.c */
/* Copyright (C) 2010 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#include <stdlib.h>
#include "spg_database.h"

251
c/spglib/spglib.c
View File

@ -1,5 +1,36 @@
/* spglib.c */
/* Copyright (C) 2008 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#include <stdio.h>
#include <stdlib.h>
@ -64,6 +95,15 @@ static int find_primitive(double lattice[3][3],
int types[],
const int num_atom,
const double symprec);
static int find_standardized_primitive(double lattice[3][3],
double position[][3],
int types[],
const int num_atom,
const double symprec);
static void set_primitive(double lattice[3][3],
double position[][3],
int types[],
Primitive * primitive);
static int get_international(char symbol[11],
SPGCONST double lattice[3][3],
SPGCONST double position[][3],
@ -393,6 +433,39 @@ int spgat_find_primitive(double lattice[3][3],
symprec);
}
/* Return 0 if failed */
int spg_find_standardized_primitive(double lattice[3][3],
double position[][3],
int types[],
const int num_atom,
const double symprec)
{
sym_set_angle_tolerance(-1.0);
return find_standardized_primitive(lattice,
position,
types,
num_atom,
symprec);
}
/* Return 0 if failed */
int spgat_find_standardized_primitive(double lattice[3][3],
double position[][3],
int types[],
const int num_atom,
const double symprec,
const double angle_tolerance)
{
sym_set_angle_tolerance(angle_tolerance);
return find_standardized_primitive(lattice,
position,
types,
num_atom,
symprec);
}
/* Return 0 if failed */
int spg_get_international(char symbol[11],
SPGCONST double lattice[3][3],
@ -628,17 +701,22 @@ int spg_get_stabilized_reciprocal_mesh(int grid_address[][3],
qpoints);
}
void spg_get_grid_points_by_rotations(int rot_grid_points[],
const int address_orig[3],
const int num_rot,
SPGCONST int rot_reciprocal[][3][3],
const int mesh[3],
const int is_shift[3])
int spg_get_grid_points_by_rotations(int rot_grid_points[],
const int address_orig[3],
const int num_rot,
SPGCONST int rot_reciprocal[][3][3],
const int mesh[3],
const int is_shift[3])
{
int i;
MatINT *rot;
rot = mat_alloc_MatINT(num_rot);
rot = NULL;
if ((rot = mat_alloc_MatINT(num_rot)) == NULL) {
return 0;
}
for (i = 0; i < num_rot; i++) {
mat_copy_matrix_i3(rot->mat[i], rot_reciprocal[i]);
}
@ -648,20 +726,27 @@ void spg_get_grid_points_by_rotations(int rot_grid_points[],
mesh,
is_shift);
mat_free_MatINT(rot);
return 1;
}
void spg_get_BZ_grid_points_by_rotations(int rot_grid_points[],
const int address_orig[3],
const int num_rot,
SPGCONST int rot_reciprocal[][3][3],
const int mesh[3],
const int is_shift[3],
const int bz_map[])
int spg_get_BZ_grid_points_by_rotations(int rot_grid_points[],
const int address_orig[3],
const int num_rot,
SPGCONST int rot_reciprocal[][3][3],
const int mesh[3],
const int is_shift[3],
const int bz_map[])
{
int i;
MatINT *rot;
rot = mat_alloc_MatINT(num_rot);
rot = NULL;
if ((rot = mat_alloc_MatINT(num_rot)) == NULL) {
return 0;
}
for (i = 0; i < num_rot; i++) {
mat_copy_matrix_i3(rot->mat[i], rot_reciprocal[i]);
}
@ -672,6 +757,8 @@ void spg_get_BZ_grid_points_by_rotations(int rot_grid_points[],
is_shift,
bz_map);
mat_free_MatINT(rot);
return 1;
}
int spg_relocate_BZ_grid_address(int bz_grid_address[][3],
@ -1154,7 +1241,7 @@ static int find_primitive(double lattice[3][3],
const int num_atom,
const double symprec)
{
int i, num_prim_atom;
int num_prim_atom;
Cell *cell;
Primitive *primitive;
@ -1175,12 +1262,8 @@ static int find_primitive(double lattice[3][3],
}
num_prim_atom = primitive->cell->size;
if (num_prim_atom < num_atom && num_prim_atom > 0 ) {
mat_copy_matrix_d3(lattice, primitive->cell->lattice);
for (i = 0; i < primitive->cell->size; i++) {
types[i] = primitive->cell->types[i];
mat_copy_vector_d3(position[i], primitive->cell->position[i]);
}
if (num_prim_atom < num_atom) {
set_primitive(lattice, position, types, primitive);
}
prm_free_primitive(primitive);
@ -1189,6 +1272,104 @@ static int find_primitive(double lattice[3][3],
return num_prim_atom;
}
static int find_standardized_primitive(double lattice[3][3],
double position[][3],
int types[],
const int num_atom,
const double symprec)
{
int num_prim_atom;
Centering centering;
SpglibDataset *dataset;
SpacegroupType spgtype;
Primitive *primitive;
Cell *cell;
num_prim_atom = 0;
dataset = NULL;
primitive = NULL;
cell = NULL;
if ((cell = cel_alloc_cell(num_atom)) == NULL) {
return 0;
}
cel_set_cell(cell, lattice, position, types);
if ((dataset = get_dataset(lattice,
position,
types,
num_atom,
0,
symprec)) == NULL) {
cel_free_cell(cell);
return 0;
}
spgtype = spgdb_get_spacegroup_type(dataset->hall_number);
switch (spgtype.international_full[0]) {
case 'P':
centering = NO_CENTER;
break;
case 'A':
centering = A_FACE;
break;
case 'C':
centering = C_FACE;
break;
case 'F':
centering = FACE;
break;
case 'I':
centering = BODY;
break;
case 'R':
if (spgtype.setting[0] == 'H') {
centering = R_CENTER;
} else {
centering = NO_CENTER;
}
break;
default:
spg_free_dataset(dataset);
cel_free_cell(cell);
return 0;
}
if ((primitive = prm_transform_to_primitive(cell,
dataset->transformation_matrix,
centering,
symprec)) == NULL) {
spg_free_dataset(dataset);
cel_free_cell(cell);
return 0;
}
set_primitive(lattice, position, types, primitive);
num_prim_atom = primitive->cell->size;
prm_free_primitive(primitive);
spg_free_dataset(dataset);
cel_free_cell(cell);
return num_prim_atom;
}
static void set_primitive(double lattice[3][3],
double position[][3],
int types[],
Primitive * primitive)
{
int i;
mat_copy_matrix_d3(lattice, primitive->cell->lattice);
for (i = 0; i < primitive->cell->size; i++) {
types[i] = primitive->cell->types[i];
mat_copy_vector_d3(position[i], primitive->cell->position[i]);
}
}
static int get_international(char symbol[11],
SPGCONST double lattice[3][3],
SPGCONST double position[][3],
@ -1204,7 +1385,10 @@ static int get_international(char symbol[11],
primitive = NULL;
spacegroup.number = 0;
cell = cel_alloc_cell(num_atom);
if ((cell = cel_alloc_cell(num_atom)) == NULL) {
return 0;
}
cel_set_cell(cell, lattice, position, types);
if ((primitive = spa_get_spacegroup(&spacegroup, cell, symprec)) != NULL) {
@ -1234,7 +1418,10 @@ static int get_schoenflies(char symbol[10],
primitive = NULL;
spacegroup.number = 0;
cell = cel_alloc_cell(num_atom);
if ((cell = cel_alloc_cell(num_atom)) == NULL) {
return 0;
}
cel_set_cell(cell, lattice, position, types);
if ((primitive = spa_get_spacegroup(&spacegroup, cell, symprec)) != NULL) {
@ -1308,7 +1495,12 @@ static int get_ir_reciprocal_mesh(int grid_address[][3],
num_atom,
0,
symprec);
rotations = mat_alloc_MatINT(dataset->n_operations);
if ((rotations = mat_alloc_MatINT(dataset->n_operations)) == NULL) {
spg_free_dataset(dataset);
return 0;
}
for (i = 0; i < dataset->n_operations; i++) {
mat_copy_matrix_i3(rotations->mat[i], dataset->rotations[i]);
}
@ -1337,7 +1529,12 @@ static int get_stabilized_reciprocal_mesh(int grid_address[][3],
MatINT *rot_real;
int i, num_ir;
rot_real = mat_alloc_MatINT(num_rot);
rot_real = NULL;
if ((rot_real = mat_alloc_MatINT(num_rot)) == NULL) {
return 0;
}
for (i = 0; i < num_rot; i++) {
mat_copy_matrix_i3(rot_real->mat[i], rotations[i]);
}

33
c/spglib/spin.c
View File

@ -1,5 +1,36 @@
/* spin.c */
/* Copyright (C) 2012 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#include <stdio.h>
#include <stdlib.h>

33
c/spglib/symmetry.c
View File

@ -1,5 +1,36 @@
/* symmetry.c */
/* Copyright (C) 2008 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#include <math.h>
#include <stdio.h>

33
c/spglib/tetrahedron_method.c
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@ -1,3 +1,36 @@
/* Copyright (C) 2014 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
/* tetrahedron_method.c */
/* Copyright (C) 2014 Atsushi Togo */

33
c/spglib_h/cell.h
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@ -1,5 +1,36 @@
/* cell.h */
/* Copyright (C) 2008 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __cell_H__
#define __cell_H__

33
c/spglib_h/debug.h
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@ -1,5 +1,36 @@
/* debug.h */
/* Copyright (C) 2008 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __debug_H__
#define __debug_H__

33
c/spglib_h/hall_symbol.h
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@ -1,5 +1,36 @@
/* hall_symbol.h */
/* Copyright (C) 2010 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __hall_symbol_H__
#define __hall_symbol_H__

33
c/spglib_h/kpoint.h
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@ -1,5 +1,36 @@
/* kpoint.h */
/* Copyright (C) 2008 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __kpoint_H__
#define __kpoint_H__

35
c/spglib_h/lattice.h
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@ -1,5 +1,36 @@
/* lattice.h */
/* Copyright (C) 2008 Atsushi Togo */
/* Copyright (C) 2010 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __lattice_H__
#define __lattice_H__

33
c/spglib_h/mathfunc.h
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@ -1,5 +1,36 @@
/* mathfunc.h */
/* Copyright (C) 2008 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __mathfunc_H__
#define __mathfunc_H__

35
c/spglib_h/niggli.h
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@ -1,4 +1,37 @@
/* niggli.h */
/* Copyright (C) 2015 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __NIGGLI_H__
#define __NIGGLI_H__

33
c/spglib_h/pointgroup.h
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@ -1,5 +1,36 @@
/* pointgroup.h */
/* Copyright (C) 2008 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __pointgroup_H__
#define __pointgroup_H__

38
c/spglib_h/primitive.h
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@ -1,5 +1,36 @@
/* primitive.h */
/* Copyright (C) 2008 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __primitive_H__
#define __primitive_H__
@ -17,4 +48,9 @@ typedef struct {
Primitive * prm_alloc_primitive(const int size);
void prm_free_primitive(Primitive * primitive);
Primitive * prm_get_primitive(SPGCONST Cell * cell, const double symprec);
Primitive * prm_transform_to_primitive(SPGCONST Cell * cell,
SPGCONST double trans_mat_Bravais[3][3],
const Centering centering,
const double symprec);
#endif

33
c/spglib_h/refinement.h
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@ -1,5 +1,36 @@
/* bravais.h */
/* Copyright (C) 2011 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __refinement_H__
#define __refinement_H__

33
c/spglib_h/site_symmetry.h
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@ -1,5 +1,36 @@
/* site_symmetry.h */
/* Copyright (C) 2011 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __site_symmetry_H__
#define __site_symmetry_H__

33
c/spglib_h/sitesym_database.h
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@ -1,5 +1,36 @@
/* sitesym_database.h */
/* Copyright (C) 2011 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __sitesym_database_H__
#define __sitesym_database_H__

33
c/spglib_h/spacegroup.h
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@ -1,5 +1,36 @@
/* spacegroup.h */
/* Copyright (C) 2010 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __spacegroup_H__
#define __spacegroup_H__

33
c/spglib_h/spg_database.h
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@ -1,5 +1,36 @@
/* spg_database.h */
/* Copyright (C) 2010 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __spg_database_H__
#define __spg_database_H__

76
c/spglib_h/spglib.h
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@ -1,5 +1,38 @@
/* spglib.h version 1.8 */
/* version 1.8 */
/* Copyright (C) 2008 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __spglib_H__
#define __spglib_H__
@ -209,6 +242,19 @@ int spgat_find_primitive(double lattice[3][3],
const double symprec,
const double angle_tolerance);
int spg_find_standardized_primitive(double lattice[3][3],
double position[][3],
int types[],
const int num_atom,
const double symprec);
int spgat_find_standardized_primitive(double lattice[3][3],
double position[][3],
int types[],
const int num_atom,
const double symprec,
const double angle_tolerance);
/* Space group is found in international table symbol (``symbol``) and */
/* number (return value). 0 is returned when it fails. */
int spg_get_international(char symbol[11],
@ -343,21 +389,21 @@ int spg_get_stabilized_reciprocal_mesh(int grid_address[][3],
/* Rotation operations in reciprocal space ``rot_reciprocal`` are applied */
/* to a grid address ``address_orig`` and resulting grid points are stored in */
/* ``rot_grid_points``. */
void spg_get_grid_points_by_rotations(int rot_grid_points[],
const int address_orig[3],
const int num_rot,
SPGCONST int rot_reciprocal[][3][3],
const int mesh[3],
const int is_shift[3]);
/* ``rot_grid_points``. Return 0 if failed. */
int spg_get_grid_points_by_rotations(int rot_grid_points[],
const int address_orig[3],
const int num_rot,
SPGCONST int rot_reciprocal[][3][3],
const int mesh[3],
const int is_shift[3]);
void spg_get_BZ_grid_points_by_rotations(int rot_grid_points[],
const int address_orig[3],
const int num_rot,
SPGCONST int rot_reciprocal[][3][3],
const int mesh[3],
const int is_shift[3],
const int bz_map[]);
int spg_get_BZ_grid_points_by_rotations(int rot_grid_points[],
const int address_orig[3],
const int num_rot,
SPGCONST int rot_reciprocal[][3][3],
const int mesh[3],
const int is_shift[3],
const int bz_map[]);
/* Grid addresses are relocated inside Brillouin zone. */
/* Number of ir-grid-points inside Brillouin zone is returned. */

33
c/spglib_h/spin.h
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@ -1,5 +1,36 @@
/* spin.h */
/* Copyright (C) 2012 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __spin_H__
#define __spin_H__

33
c/spglib_h/symmetry.h
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@ -1,5 +1,36 @@
/* symmetry.h */
/* Copyright (C) 2008 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __symmetry_H__
#define __symmetry_H__

33
c/spglib_h/tetrahedron_method.h
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@ -1,5 +1,36 @@
/* tetrahedron_method.h */
/* Copyright (C) 2014 Atsushi Togo */
/* All rights reserved. */
/* This file is part of spglib. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __tetrahedron_method_H__
#define __tetrahedron_method_H__