double
spg_get_tetrahedra_integration_weight(const double omega,
SPGCONST double tetrahedra_omegas[24][4],
const char function)
{
return thm_get_integration_weight(omega,
tetrahedra_omegas,
function);
}
static PyObject *
py_set_triplets_integration_weights(PyObject *self, PyObject *args)
{
PyArrayObject* iw_py;
PyArrayObject* frequency_points_py;
PyArrayObject* relative_grid_address_py;
PyArrayObject* mesh_py;
PyArrayObject* triplets_py;
PyArrayObject* frequencies_py;
PyArrayObject* bz_grid_address_py;
PyArrayObject* bz_map_py;
if (!PyArg_ParseTuple(args, "OOOOOOOO",
&iw_py,
&frequency_points_py,
&relative_grid_address_py,
&mesh_py,
&triplets_py,
&frequencies_py,
&bz_grid_address_py,
&bz_map_py)) {
return NULL;
}
double *iw = (double*)iw_py->data;
const double *frequency_points = (double*)frequency_points_py->data;
const int num_band0 = frequency_points_py->dimensions[0];
SPGCONST int (*relative_grid_address)[4][3] =
(int(*)[4][3])relative_grid_address_py->data;
const int *mesh = (int*)mesh_py->data;
SPGCONST int (*triplets)[3] = (int(*)[3])triplets_py->data;
const int num_triplets = (int)triplets_py->dimensions[0];
SPGCONST int (*bz_grid_address)[3] = (int(*)[3])bz_grid_address_py->data;
const int *bz_map = (int*)bz_map_py->data;
const double *frequencies = (double*)frequencies_py->data;
const int num_band = (int)frequencies_py->dimensions[1];
const int num_iw = (int)iw_py->dimensions[0];
int i, j, k, l, b1, b2, sign;
int tp_relative_grid_address[2][24][4][3];
int vertices[2][24][4];
int adrs_shift;
double f0, f1, f2, g0, g1, g2;
double freq_vertices[3][24][4];
for (i = 0; i < 2; i++) {
sign = 1 - i * 2;
for (j = 0; j < 24; j++) {
for (k = 0; k < 4; k++) {
for (l = 0; l < 3; l++) {
tp_relative_grid_address[i][j][k][l] =
relative_grid_address[j][k][l] * sign;
}
}
}
}
#pragma omp parallel for private(j, k, b1, b2, vertices, adrs_shift, f0, f1, f2, g0, g1, g2, freq_vertices)
for (i = 0; i < num_triplets; i++) {
get_triplet_tetrahedra_vertices(vertices,
tp_relative_grid_address,
mesh,
triplets[i],
bz_grid_address,
bz_map);
for (b1 = 0; b1 < num_band; b1++) {
for (b2 = 0; b2 < num_band; b2++) {
for (j = 0; j < 24; j++) {
for (k = 0; k < 4; k++) {
f1 = frequencies[vertices[0][j][k] * num_band + b1];
f2 = frequencies[vertices[1][j][k] * num_band + b2];
freq_vertices[0][j][k] = f1 + f2;
freq_vertices[1][j][k] = -f1 + f2;
freq_vertices[2][j][k] = f1 - f2;
}
}
for (j = 0; j < num_band0; j++) {
f0 = frequency_points[j];
g0 = thm_get_integration_weight(f0, freq_vertices[0], 'I');
g1 = thm_get_integration_weight(f0, freq_vertices[1], 'I');
g2 = thm_get_integration_weight(f0, freq_vertices[2], 'I');
adrs_shift = i * num_band0 * num_band * num_band +
j * num_band * num_band + b1 * num_band + b2;
iw[adrs_shift] = g0;
adrs_shift += num_triplets * num_band0 * num_band * num_band;
iw[adrs_shift] = g1 - g2;
if (num_iw == 3) {
adrs_shift += num_triplets * num_band0 * num_band * num_band;
iw[adrs_shift] = g0 + g1 + g2;
}
}
}
}
}
Py_RETURN_NONE;
}
static PyObject * py_set_integration_weights(PyObject *self, PyObject *args)
{
PyArrayObject* iw_py;
PyArrayObject* frequency_points_py;
PyArrayObject* relative_grid_address_py;
PyArrayObject* mesh_py;
PyArrayObject* grid_points_py;
PyArrayObject* frequencies_py;
PyArrayObject* bz_grid_address_py;
PyArrayObject* bz_map_py;
if (!PyArg_ParseTuple(args, "OOOOOOOO",
&iw_py,
&frequency_points_py,
&relative_grid_address_py,
&mesh_py,
&grid_points_py,
&frequencies_py,
&bz_grid_address_py,
&bz_map_py)) {
return NULL;
}
double *iw = (double*)iw_py->data;
const double *frequency_points = (double*)frequency_points_py->data;
const int num_band0 = frequency_points_py->dimensions[0];
SPGCONST int (*relative_grid_address)[4][3] =
(int(*)[4][3])relative_grid_address_py->data;
const int *mesh = (int*)mesh_py->data;
SPGCONST int *grid_points = (int*)grid_points_py->data;
const int num_gp = (int)grid_points_py->dimensions[0];
SPGCONST int (*bz_grid_address)[3] = (int(*)[3])bz_grid_address_py->data;
const int *bz_map = (int*)bz_map_py->data;
const double *frequencies = (double*)frequencies_py->data;
const int num_band = (int)frequencies_py->dimensions[1];
int i, j, k, bi;
int vertices[24][4];
double freq_vertices[24][4];
#pragma omp parallel for private(j, k, bi, vertices, freq_vertices)
for (i = 0; i < num_gp; i++) {
for (j = 0; j < 24; j++) {
kpt_get_neighboring_grid_points(vertices[j],
grid_points[i],
relative_grid_address[j],
4,
mesh,
bz_grid_address,
bz_map);
}
for (bi = 0; bi < num_band; bi++) {
for (j = 0; j < 24; j++) {
for (k = 0; k < 4; k++) {
freq_vertices[j][k] = frequencies[vertices[j][k] * num_band + bi];
}
}
for (j = 0; j < num_band0; j++) {
iw[i * num_band0 * num_band + j * num_band + bi] =
thm_get_integration_weight(frequency_points[j], freq_vertices, 'I');
}
}
}
Py_RETURN_NONE;
}
/* (http://phonopy.sf.net/) */
static void test_tetrahedron_method(void)
{
printf("*** Example of tetrahedron method of NaCl to calculate DOS ***:\n");
printf("Read data from frequency.dat and write DOS to dos.dat.\n");
int i, j, k, l, q, r;
/* NaCl 20x20x20 mesh */
double lattice[3][3] = {
{0.000000000000000, 2.845150738087836, 2.845150738087836},
{2.845150738087836, 0.000000000000000, 2.845150738087836},
{2.845150738087836, 2.845150738087836, 0.000000000000000}
};
double position[][3] =
{{0, 0, 0},
{0.5, 0.5, 0.5}};
int types[] = {1, 2};
int num_atom = 2;
int m = 20;
int mesh[] = {m, m, m};
int num_gp = mesh[0] * mesh[1] * mesh[2];
int is_shift[] = {0, 0, 0};
int grid_address[num_gp][3];
int grid_mapping_table[num_gp];
int weights[num_gp];
int num_ir = spg_get_ir_reciprocal_mesh(grid_address,
grid_mapping_table,
mesh,
is_shift,
1,
lattice,
position,
types,
num_atom,
1e-5);
int ir_gp[num_ir];
int ir_weights[num_ir];
int gp_ir_index[num_gp];
int relative_grid_address[24][4][3];
double rec_lat[3][3];
FILE *fp;
char * line = NULL;
size_t len = 0;
ssize_t read;
double frequency[num_ir * num_atom * 3];
double max_f, min_f;
double t_omegas[24][4];
int g_addr[3];
int gp;
int num_freqs = 201;
double dos[num_freqs];
double integral_dos[num_freqs];
double omegas[num_freqs];
double iw;
for (i = 0; i < num_gp; i++) {
weights[i] = 0;
}
for (i = 0; i < num_gp; i++) {
weights[grid_mapping_table[i]]++;
}
j = 0;
for (i = 0; i < num_gp; i++) {
if (weights[i] != 0) {
ir_gp[j] = i;
ir_weights[j] = weights[i];
gp_ir_index[i] = j;
j++;
} else {
gp_ir_index[i] = gp_ir_index[grid_mapping_table[i]];
}
}
printf("Number of irreducible k-points: %d\n", num_ir);
mat_inverse_matrix_d3(rec_lat, lattice, 1e-5);
thm_get_relative_grid_address(relative_grid_address, rec_lat);
/* for (i = 0; i < 24; i++) { */
/* for (j = 0; j < 4; j++) { */
/* printf("[%2d %2d %2d] ", */
/* relative_grid_address[i][j][0], */
/* relative_grid_address[i][j][1], */
/* relative_grid_address[i][j][2]); */
/* } */
/* printf("\n"); */
/* } */
fp = fopen("frequency.dat", "r");
for (i = 0; i < num_ir * num_atom * 3; i++) {
read = getline(&line, &len, fp);
if (read == -1) {
break;
}
frequency[i] = strtod(line, NULL);
}
fclose(fp);
max_f = frequency[0];
min_f = frequency[0];
for (i = 0; i < num_ir * num_atom * 3; i++) {
if (max_f < frequency[i]) {
max_f = frequency[i];
}
if (min_f > frequency[i]) {
min_f = frequency[i];
}
}
printf("Number of frequencies: %d\n", i);
#pragma omp parallel for private(j, k, l, q, r, g_addr, gp, t_omegas, iw)
for (i = 0; i < num_freqs; i++) {
dos[i] = 0;
integral_dos[i] = 0;
omegas[i] = min_f + (max_f - min_f) / (num_freqs - 1) * i;
for (j = 0; j < num_ir; j++) {
for (k = 0; k < num_atom * 3; k++) {
for (l = 0; l < 24; l++) {
for (q = 0; q < 4; q++) {
for (r = 0; r < 3; r++) {
g_addr[r] = grid_address[ir_gp[j]][r] +
relative_grid_address[l][q][r];
}
gp = spg_get_grid_point_from_address(g_addr, mesh);
t_omegas[l][q] = frequency[gp_ir_index[gp] * num_atom * 3 + k];
}
}
iw = thm_get_integration_weight(omegas[i], t_omegas, 'J');
dos[i] += iw * ir_weights[j];
iw = thm_get_integration_weight(omegas[i], t_omegas, 'I');
integral_dos[i] += iw * ir_weights[j];
}
}
}
fp = fopen("dos.dat", "w");
for (i = 0; i < num_freqs; i++) {
fprintf(fp, "%f %f\n", omegas[i], dos[i] / num_gp);
}
fprintf(fp, "\n\n");
for (i = 0; i < num_freqs; i++) {
fprintf(fp, "%f %f\n", omegas[i], integral_dos[i] / num_gp);
}
fclose(fp);
}
