static int get_orthogonal_axis(int ortho_axes[],
SPGCONST int proper_rot[3][3],
const int rot_order)
{
int i, num_ortho_axis;
int vec[3];
int sum_rot[3][3], rot[3][3];
num_ortho_axis = 0;
mat_copy_matrix_i3(sum_rot, identity);
mat_copy_matrix_i3(rot, identity);
for (i = 0; i < rot_order - 1; i++) {
mat_multiply_matrix_i3(rot, proper_rot, rot);
mat_add_matrix_i3(sum_rot, rot, sum_rot);
}
for (i = 0; i < NUM_ROT_AXES; i++) {
mat_multiply_matrix_vector_i3(vec, sum_rot, rot_axes[i]);
if (vec[0] == 0 &&
vec[1] == 0 &&
vec[2] == 0) {
ortho_axes[num_ortho_axis] = i;
num_ortho_axis++;
}
}
return num_ortho_axis;
}
static void get_proper_rotation(int prop_rot[3][3],
SPGCONST int rot[3][3])
{
if (mat_get_determinant_i3(rot) == -1) {
mat_multiply_matrix_i3(prop_rot, inversion, rot);
} else {
mat_copy_matrix_i3(prop_rot, rot);
}
}
static MatINT *get_point_group_reciprocal(const MatINT * rotations,
const int is_time_reversal)
{
int i, j, num_rot;
MatINT *rot_reciprocal, *rot_return;
int *unique_rot;
SPGCONST int inversion[3][3] = {
{-1, 0, 0 },
{ 0,-1, 0 },
{ 0, 0,-1 }
};
if (is_time_reversal) {
rot_reciprocal = mat_alloc_MatINT(rotations->size * 2);
} else {
rot_reciprocal = mat_alloc_MatINT(rotations->size);
}
unique_rot = (int*)malloc(sizeof(int) * rot_reciprocal->size);
for (i = 0; i < rot_reciprocal->size; i++) {
unique_rot[i] = -1;
}
for (i = 0; i < rotations->size; i++) {
mat_transpose_matrix_i3(rot_reciprocal->mat[i], rotations->mat[i]);
if (is_time_reversal) {
mat_multiply_matrix_i3(rot_reciprocal->mat[rotations->size+i],
inversion,
rot_reciprocal->mat[i]);
}
}
num_rot = 0;
for (i = 0; i < rot_reciprocal->size; i++) {
for (j = 0; j < num_rot; j++) {
if (mat_check_identity_matrix_i3(rot_reciprocal->mat[unique_rot[j]],
rot_reciprocal->mat[i])) {
goto escape;
}
}
unique_rot[num_rot] = i;
num_rot++;
escape:
;
}
rot_return = mat_alloc_MatINT(num_rot);
for (i = 0; i < num_rot; i++) {
mat_copy_matrix_i3(rot_return->mat[i], rot_reciprocal->mat[unique_rot[i]]); }
free(unique_rot);
mat_free_MatINT(rot_reciprocal);
return rot_return;
}
/* num_q is the number of the qpoints. */
static PointSymmetry get_point_group_reciprocal(const MatINT * rotations,
const int is_time_reversal)
{
int i, j, num_pt = 0;
MatINT *rot_reciprocal;
PointSymmetry point_symmetry;
SPGCONST int inversion[3][3] = {
{-1, 0, 0 },
{ 0,-1, 0 },
{ 0, 0,-1 }
};
if (is_time_reversal) {
rot_reciprocal = mat_alloc_MatINT(rotations->size * 2);
} else {
rot_reciprocal = mat_alloc_MatINT(rotations->size);
}
for (i = 0; i < rotations->size; i++) {
mat_transpose_matrix_i3(rot_reciprocal->mat[i], rotations->mat[i]);
if (is_time_reversal) {
mat_multiply_matrix_i3(rot_reciprocal->mat[rotations->size+i],
inversion,
rot_reciprocal->mat[i]);
}
}
for (i = 0; i < rot_reciprocal->size; i++) {
for (j = 0; j < num_pt; j++) {
if (mat_check_identity_matrix_i3(point_symmetry.rot[j],
rot_reciprocal->mat[i])) {
goto escape;
}
}
mat_copy_matrix_i3(point_symmetry.rot[num_pt],
rot_reciprocal->mat[i]);
num_pt++;
escape:
;
}
point_symmetry.size = num_pt;
mat_free_MatINT(rot_reciprocal);
return point_symmetry;
}
/* Return NULL if failed */
static MatINT *get_point_group_reciprocal(const MatINT * rotations,
const int is_time_reversal)
{
int i, j, num_rot;
MatINT *rot_reciprocal, *rot_return;
int *unique_rot;
SPGCONST int inversion[3][3] = {
{-1, 0, 0 },
{ 0,-1, 0 },
{ 0, 0,-1 }
};
rot_reciprocal = NULL;
rot_return = NULL;
unique_rot = NULL;
if (is_time_reversal) {
if ((rot_reciprocal = mat_alloc_MatINT(rotations->size * 2)) == NULL) {
return NULL;
}
} else {
if ((rot_reciprocal = mat_alloc_MatINT(rotations->size)) == NULL) {
return NULL;
}
}
if ((unique_rot = (int*)malloc(sizeof(int) * rot_reciprocal->size)) == NULL) {
warning_print("spglib: Memory of unique_rot could not be allocated.");
mat_free_MatINT(rot_reciprocal);
return NULL;
}
for (i = 0; i < rot_reciprocal->size; i++) {
unique_rot[i] = -1;
}
for (i = 0; i < rotations->size; i++) {
mat_transpose_matrix_i3(rot_reciprocal->mat[i], rotations->mat[i]);
if (is_time_reversal) {
mat_multiply_matrix_i3(rot_reciprocal->mat[rotations->size+i],
inversion,
rot_reciprocal->mat[i]);
}
}
num_rot = 0;
for (i = 0; i < rot_reciprocal->size; i++) {
for (j = 0; j < num_rot; j++) {
if (mat_check_identity_matrix_i3(rot_reciprocal->mat[unique_rot[j]],
rot_reciprocal->mat[i])) {
goto escape;
}
}
unique_rot[num_rot] = i;
num_rot++;
escape:
;
}
if ((rot_return = mat_alloc_MatINT(num_rot)) != NULL) {
for (i = 0; i < num_rot; i++) {
mat_copy_matrix_i3(rot_return->mat[i], rot_reciprocal->mat[unique_rot[i]]);
}
}
free(unique_rot);
unique_rot = NULL;
mat_free_MatINT(rot_reciprocal);
rot_reciprocal = NULL;
return rot_return;
}
