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Update spglib

This commit is contained in:
Atsushi Togo 2016-12-15 22:57:44 +09:00
parent d82a5e4a80
commit fddbfaf770
1 changed files with 11 additions and 4 deletions
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15
c/spglib/kpoint.c
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@ -206,6 +206,7 @@ static int relocate_BZ_grid_address(int bz_grid_address[][3],
static double get_tolerance_for_BZ_reduction(SPGCONST double rec_lattice[3][3], static double get_tolerance_for_BZ_reduction(SPGCONST double rec_lattice[3][3],
const int mesh[3]); const int mesh[3]);
static int check_mesh_symmetry(const int mesh[3], static int check_mesh_symmetry(const int mesh[3],
const int is_shift[3],
const MatINT *rot_reciprocal); const MatINT *rot_reciprocal);
/* grid_address (e.g. 4x4x4 mesh, unless GRID_ORDER_XYZ is defined) */ /* grid_address (e.g. 4x4x4 mesh, unless GRID_ORDER_XYZ is defined) */
@ -500,7 +501,7 @@ static int get_ir_reciprocal_mesh(int grid_address[][3],
const int is_shift[3], const int is_shift[3],
const MatINT *rot_reciprocal) const MatINT *rot_reciprocal)
{ {
if (check_mesh_symmetry(mesh, rot_reciprocal)) { if (check_mesh_symmetry(mesh, is_shift, rot_reciprocal)) {
return get_ir_reciprocal_mesh_normal(grid_address, return get_ir_reciprocal_mesh_normal(grid_address,
ir_mapping_table, ir_mapping_table,
mesh, mesh,
@ -592,6 +593,11 @@ static int get_ir_reciprocal_mesh_distortion(int grid_address[][3],
indivisible = address_double_rot[k] % divisor[k]; indivisible = address_double_rot[k] % divisor[k];
if (indivisible) {break;} if (indivisible) {break;}
address_double_rot[k] /= divisor[k]; address_double_rot[k] /= divisor[k];
if ((address_double_rot[k] % 2 != 0 && is_shift[k] == 0) ||
(address_double_rot[k] % 2 == 0 && is_shift[k] == 1)) {
indivisible = 1;
break;
}
} }
if (indivisible) {continue;} if (indivisible) {continue;}
grid_point_rot = kgd_get_grid_point_double_mesh(address_double_rot, mesh); grid_point_rot = kgd_get_grid_point_double_mesh(address_double_rot, mesh);
@ -729,6 +735,7 @@ static double get_tolerance_for_BZ_reduction(SPGCONST double rec_lattice[3][3],
} }
static int check_mesh_symmetry(const int mesh[3], static int check_mesh_symmetry(const int mesh[3],
const int is_shift[3],
const MatINT *rot_reciprocal) const MatINT *rot_reciprocal)
{ {
int i; int i;
@ -750,7 +757,7 @@ static int check_mesh_symmetry(const int mesh[3],
rot_reciprocal->mat[i][2][1] == 1) {eq[1] = 1;} rot_reciprocal->mat[i][2][1] == 1) {eq[1] = 1;}
} }
return (((eq[0] && mesh[0] == mesh[1]) || (!eq[0])) && return (((eq[0] && mesh[0] == mesh[1] && is_shift[0] == is_shift[1]) || (!eq[0])) &&
((eq[1] && mesh[1] == mesh[2]) || (!eq[1])) && ((eq[1] && mesh[1] == mesh[2] && is_shift[1] == is_shift[2]) || (!eq[1])) &&
((eq[2] && mesh[2] == mesh[0]) || (!eq[2]))); ((eq[2] && mesh[2] == mesh[0] && is_shift[2] == is_shift[0]) || (!eq[2])));
} }