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/* Copyright (C) 2011 Atsushi Togo */
/* All rights reserved. */
/* This file is part of phonopy. */
/* 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 <Python.h>
#include <stdio.h>
#include <numpy/arrayobject.h>
#include <dynmat.h>
#include <derivative_dynmat.h>
#include <kgrid.h>
#include <tetrahedron_method.h>
#define KB 8.6173382568083159E-05
/* Build dynamical matrix */
static PyObject * py_get_dynamical_matrix(PyObject *self, PyObject *args);
static PyObject * py_get_nac_dynamical_matrix(PyObject *self, PyObject *args);
static PyObject * py_get_derivative_dynmat(PyObject *self, PyObject *args);
static PyObject * py_get_thermal_properties(PyObject *self, PyObject *args);
static PyObject * py_distribute_fc2(PyObject *self, PyObject *args);
static int distribute_fc2(double * fc2,
const double * pos,
const int num_pos,
const int atom_disp,
const int map_atom_disp,
const double * r_cart,
const int * r,
const double * t,
const double symprec);
static PyObject * py_thm_neighboring_grid_points(PyObject *self, PyObject *args);
static PyObject *
py_thm_relative_grid_address(PyObject *self, PyObject *args);
static PyObject *
py_thm_all_relative_grid_address(PyObject *self, PyObject *args);
static PyObject *
py_thm_integration_weight(PyObject *self, PyObject *args);
static PyObject *
py_thm_integration_weight_at_omegas(PyObject *self, PyObject *args);
static PyObject * py_get_tetrahedra_frequenies(PyObject *self, PyObject *args);
static PyObject * py_run_tetrahedron_method(PyObject *self, PyObject *args);
static double get_free_energy_omega(const double temperature,
const double omega);
static double get_entropy_omega(const double temperature,
const double omega);
static double get_heat_capacity_omega(const double temperature,
const double omega);
/* static double get_energy_omega(double temperature, double omega); */
static int nint(const double a);
struct module_state {
PyObject *error;
};
#if PY_MAJOR_VERSION >= 3
#define GETSTATE(m) ((struct module_state*)PyModule_GetState(m))
#else
#define GETSTATE(m) (&_state)
static struct module_state _state;
#endif
static PyObject *
error_out(PyObject *m) {
struct module_state *st = GETSTATE(m);
PyErr_SetString(st->error, "something bad happened");
return NULL;
}
static PyMethodDef _phonopy_methods[] = {
{"error_out", (PyCFunction)error_out, METH_NOARGS, NULL},
{"dynamical_matrix", py_get_dynamical_matrix, METH_VARARGS, "Dynamical matrix"},
{"nac_dynamical_matrix", py_get_nac_dynamical_matrix, METH_VARARGS, "NAC dynamical matrix"},
{"derivative_dynmat", py_get_derivative_dynmat, METH_VARARGS, "Q derivative of dynamical matrix"},
{"thermal_properties", py_get_thermal_properties, METH_VARARGS, "Thermal properties"},
{"distribute_fc2", py_distribute_fc2, METH_VARARGS, "Distribute force constants"},
{"neighboring_grid_points", py_thm_neighboring_grid_points,
METH_VARARGS, "Neighboring grid points by relative grid addresses"},
{"tetrahedra_relative_grid_address", py_thm_relative_grid_address,
METH_VARARGS, "Relative grid addresses of vertices of 24 tetrahedra"},
{"all_tetrahedra_relative_grid_address",
py_thm_all_relative_grid_address, METH_VARARGS,
"4 (all) sets of relative grid addresses of vertices of 24 tetrahedra"},
{"tetrahedra_integration_weight", py_thm_integration_weight,
METH_VARARGS, "Integration weight for tetrahedron method"},
{"tetrahedra_integration_weight_at_omegas",
py_thm_integration_weight_at_omegas,
METH_VARARGS, "Integration weight for tetrahedron method at omegas"},
{"get_tetrahedra_frequencies", py_get_tetrahedra_frequenies,
METH_VARARGS, "Run tetrahedron method"},
{"run_tetrahedron_method", py_run_tetrahedron_method,
METH_VARARGS, "Run tetrahedron method"},
{NULL, NULL, 0, NULL}
};
#if PY_MAJOR_VERSION >= 3
static int _phonopy_traverse(PyObject *m, visitproc visit, void *arg) {
Py_VISIT(GETSTATE(m)->error);
return 0;
}
static int _phonopy_clear(PyObject *m) {
Py_CLEAR(GETSTATE(m)->error);
return 0;
}
static struct PyModuleDef moduledef = {
PyModuleDef_HEAD_INIT,
"_phonopy",
NULL,
sizeof(struct module_state),
_phonopy_methods,
NULL,
_phonopy_traverse,
_phonopy_clear,
NULL
};
#define INITERROR return NULL
PyObject *
PyInit__phonopy(void)
#else
#define INITERROR return
void
init_phonopy(void)
#endif
{
#if PY_MAJOR_VERSION >= 3
PyObject *module = PyModule_Create(&moduledef);
#else
PyObject *module = Py_InitModule("_phonopy", _phonopy_methods);
#endif
if (module == NULL)
INITERROR;
struct module_state *st = GETSTATE(module);
st->error = PyErr_NewException("_phonopy.Error", NULL, NULL);
if (st->error == NULL) {
Py_DECREF(module);
INITERROR;
}
#if PY_MAJOR_VERSION >= 3
return module;
#endif
}
static PyObject * py_get_dynamical_matrix(PyObject *self, PyObject *args)
{
PyArrayObject* dynamical_matrix_real;
PyArrayObject* dynamical_matrix_imag;
PyArrayObject* force_constants;
PyArrayObject* r_vector;
PyArrayObject* q_vector;
PyArrayObject* multiplicity;
PyArrayObject* mass;
PyArrayObject* super2prim_map;
PyArrayObject* prim2super_map;
if (!PyArg_ParseTuple(args, "OOOOOOOOO",
&dynamical_matrix_real,
&dynamical_matrix_imag,
&force_constants,
&q_vector,
&r_vector,
&multiplicity,
&mass,
&super2prim_map,
&prim2super_map))
return NULL;
double* dm_r = (double*)PyArray_DATA(dynamical_matrix_real);
double* dm_i = (double*)PyArray_DATA(dynamical_matrix_imag);
const double* fc = (double*)PyArray_DATA(force_constants);
const double* q = (double*)PyArray_DATA(q_vector);
const double* r = (double*)PyArray_DATA(r_vector);
const double* m = (double*)PyArray_DATA(mass);
const int* multi = (int*)PyArray_DATA(multiplicity);
const int* s2p_map = (int*)PyArray_DATA(super2prim_map);
const int* p2s_map = (int*)PyArray_DATA(prim2super_map);
const int num_patom = PyArray_DIMS(prim2super_map)[0];
const int num_satom = PyArray_DIMS(super2prim_map)[0];
get_dynamical_matrix_at_q(dm_r,
dm_i,
num_patom,
num_satom,
fc,
q,
r,
multi,
m,
s2p_map,
p2s_map,
NULL);
Py_RETURN_NONE;
}
static PyObject * py_get_nac_dynamical_matrix(PyObject *self, PyObject *args)
{
PyArrayObject* dynamical_matrix_real;
PyArrayObject* dynamical_matrix_imag;
PyArrayObject* force_constants;
PyArrayObject* r_vector;
PyArrayObject* q_cart_vector;
PyArrayObject* q_vector;
PyArrayObject* multiplicity;
PyArrayObject* mass;
PyArrayObject* super2prim_map;
PyArrayObject* prim2super_map;
PyArrayObject* born;
double factor;
if (!PyArg_ParseTuple(args, "OOOOOOOOOOOd",
&dynamical_matrix_real,
&dynamical_matrix_imag,
&force_constants,
&q_vector,
&r_vector,
&multiplicity,
&mass,
&super2prim_map,
&prim2super_map,
&q_cart_vector,
&born,
&factor))
return NULL;
double* dm_r = (double*)PyArray_DATA(dynamical_matrix_real);
double* dm_i = (double*)PyArray_DATA(dynamical_matrix_imag);
const double* fc = (double*)PyArray_DATA(force_constants);
const double* q_cart = (double*)PyArray_DATA(q_cart_vector);
const double* q = (double*)PyArray_DATA(q_vector);
const double* r = (double*)PyArray_DATA(r_vector);
const double* m = (double*)PyArray_DATA(mass);
const double* z = (double*)PyArray_DATA(born);
const int* multi = (int*)PyArray_DATA(multiplicity);
const int* s2p_map = (int*)PyArray_DATA(super2prim_map);
const int* p2s_map = (int*)PyArray_DATA(prim2super_map);
const int num_patom = PyArray_DIMS(prim2super_map)[0];
const int num_satom = PyArray_DIMS(super2prim_map)[0];
int n;
double *charge_sum;
charge_sum = (double*) malloc(sizeof(double) * num_patom * num_patom * 9);
n = num_satom / num_patom;
get_charge_sum(charge_sum, num_patom, factor / n, q_cart, z);
get_dynamical_matrix_at_q(dm_r,
dm_i,
num_patom,
num_satom,
fc,
q,
r,
multi,
m,
s2p_map,
p2s_map,
charge_sum);
free(charge_sum);
Py_RETURN_NONE;
}
static PyObject * py_get_derivative_dynmat(PyObject *self, PyObject *args)
{
PyArrayObject* derivative_dynmat_real;
PyArrayObject* derivative_dynmat_imag;
PyArrayObject* force_constants;
PyArrayObject* r_vector;
PyArrayObject* lattice;
PyArrayObject* q_vector;
PyArrayObject* multiplicity;
PyArrayObject* mass;
PyArrayObject* super2prim_map;
PyArrayObject* prim2super_map;
PyArrayObject* born;
PyArrayObject* dielectric;
PyArrayObject* q_direction;
double nac_factor;
if (!PyArg_ParseTuple(args, "OOOOOOOOOOdOOO",
&derivative_dynmat_real,
&derivative_dynmat_imag,
&force_constants,
&q_vector,
&lattice, /* column vectors */
&r_vector,
&multiplicity,
&mass,
&super2prim_map,
&prim2super_map,
&nac_factor,
&born,
&dielectric,
&q_direction)) {
return NULL;
}
double* ddm_r = (double*)PyArray_DATA(derivative_dynmat_real);
double* ddm_i = (double*)PyArray_DATA(derivative_dynmat_imag);
const double* fc = (double*)PyArray_DATA(force_constants);
const double* q = (double*)PyArray_DATA(q_vector);
const double* lat = (double*)PyArray_DATA(lattice);
const double* r = (double*)PyArray_DATA(r_vector);
const double* m = (double*)PyArray_DATA(mass);
const int* multi = (int*)PyArray_DATA(multiplicity);
const int* s2p_map = (int*)PyArray_DATA(super2prim_map);
const int* p2s_map = (int*)PyArray_DATA(prim2super_map);
const int num_patom = PyArray_DIMS(prim2super_map)[0];
const int num_satom = PyArray_DIMS(super2prim_map)[0];
double *z;
double *epsilon;
double *q_dir;
if ((PyObject*)born == Py_None) {
z = NULL;
} else {
z = (double*)PyArray_DATA(born);
}
if ((PyObject*)dielectric == Py_None) {
epsilon = NULL;
} else {
epsilon = (double*)PyArray_DATA(dielectric);
}
if ((PyObject*)q_direction == Py_None) {
q_dir = NULL;
} else {
q_dir = (double*)PyArray_DATA(q_direction);
}
get_derivative_dynmat_at_q(ddm_r,
ddm_i,
num_patom,
num_satom,
fc,
q,
lat,
r,
multi,
m,
s2p_map,
p2s_map,
nac_factor,
z,
epsilon,
q_dir);
Py_RETURN_NONE;
}
/* Thermal properties */
static PyObject * py_get_thermal_properties(PyObject *self, PyObject *args)
{
double temperature;
PyArrayObject* frequencies;
PyArrayObject* weights;
if (!PyArg_ParseTuple(args, "dOO",
&temperature,
&frequencies,
&weights)) {
return NULL;
}
const double* freqs = (double*)PyArray_DATA(frequencies);
const int* w = (int*)PyArray_DATA(weights);
const int num_qpoints = PyArray_DIMS(frequencies)[0];
const int num_bands = PyArray_DIMS(frequencies)[1];
int i, j;
long sum_weights = 0;
double free_energy = 0;
double entropy = 0;
double heat_capacity = 0;
double omega = 0;
#pragma omp parallel for private(j, omega) reduction(+:free_energy, entropy, heat_capacity)
for (i = 0; i < num_qpoints; i++){
for (j = 0; j < num_bands; j++){
omega = freqs[i * num_bands + j];
if (omega > 0.0) {
free_energy += get_free_energy_omega(temperature, omega) * w[i];
entropy += get_entropy_omega(temperature, omega) * w[i];
heat_capacity += get_heat_capacity_omega(temperature, omega)* w[i];
}
}
}
#pragma omp parallel for reduction(+:sum_weights)
for (i = 0; i < num_qpoints; i++){
sum_weights += w[i];
}
return PyTuple_Pack(3,
PyFloat_FromDouble(free_energy / sum_weights),
PyFloat_FromDouble(entropy / sum_weights),
PyFloat_FromDouble(heat_capacity / sum_weights));
}
static double get_free_energy_omega(const double temperature,
const double omega)
{
/* temperature is defined by T (K) */
/* omega must be normalized to eV. */
return KB * temperature * log(1 - exp(- omega / (KB * temperature)));
}
static double get_entropy_omega(const double temperature,
const double omega)
{
/* temperature is defined by T (K) */
/* omega must be normalized to eV. */
double val;
val = omega / (2 * KB * temperature);
return 1 / (2 * temperature) * omega * cosh(val) / sinh(val) - KB * log(2 * sinh(val));
}
static double get_heat_capacity_omega(const double temperature,
const double omega)
{
/* temperature is defined by T (K) */
/* omega must be normalized to eV. */
/* If val is close to 1. Then expansion is used. */
double val, val1, val2;
val = omega / (KB * temperature);
val1 = exp(val);
val2 = (val) / (val1 - 1);
return KB * val1 * val2 * val2;
}
/* static double get_energy_omega(double temperature, double omega){ */
/* /\* temperature is defined by T (K) *\/ */
/* /\* omega must be normalized to eV. *\/ */
/* return omega / (exp(omega / (KB * temperature)) - 1); */
/* } */
static PyObject * py_distribute_fc2(PyObject *self, PyObject *args)
{
PyArrayObject* force_constants;
PyArrayObject* positions;
PyArrayObject* rotation;
PyArrayObject* rotation_cart;
PyArrayObject* translation;
int atom_disp, map_atom_disp;
double symprec;
if (!PyArg_ParseTuple(args, "OOiiOOOd",
&force_constants,
&positions,
&atom_disp,
&map_atom_disp,
&rotation_cart,
&rotation,
&translation,
&symprec)) {
return NULL;
}
const int* r = (int*)PyArray_DATA(rotation);
const double* r_cart = (double*)PyArray_DATA(rotation_cart);
double* fc2 = (double*)PyArray_DATA(force_constants);
const double* t = (double*)PyArray_DATA(translation);
const double* pos = (double*)PyArray_DATA(positions);
const int num_pos = PyArray_DIMS(positions)[0];
distribute_fc2(fc2,
pos,
num_pos,
atom_disp,
map_atom_disp,
r_cart,
r,
t,
symprec);
Py_RETURN_NONE;
}
static int distribute_fc2(double * fc2,
const double * pos,
const int num_pos,
const int atom_disp,
const int map_atom_disp,
const double * r_cart,
const int * r,
const double * t,
const double symprec)
{
int i, j, k, l, m, address_new, address;
int is_found, rot_atom;
double rot_pos[3], diff[3];
for (i = 0; i < num_pos; i++) {
for (j = 0; j < 3; j++) {
rot_pos[j] = t[j];
for (k = 0; k < 3; k++) {
rot_pos[j] += r[j * 3 + k] * pos[i * 3 + k];
}
}
for (j = 0; j < num_pos; j++) {
is_found = 1;
for (k = 0; k < 3; k++) {
diff[k] = pos[j * 3 + k] - rot_pos[k];
diff[k] -= nint(diff[k]);
if (fabs(diff[k]) > symprec) {
is_found = 0;
break;
}
}
if (is_found) {
rot_atom = j;
break;
}
}
if (! is_found) {
printf("Encounter some problem in distribute_fc2.\n");
goto end;
}
/* R^-1 P R */
address = map_atom_disp * num_pos * 9 + rot_atom * 9;
address_new = atom_disp * num_pos * 9 + i * 9;
for (j = 0; j < 3; j++) {
for (k = 0; k < 3; k++) {
for (l = 0; l < 3; l++) {
for (m = 0; m < 3; m++) {
fc2[address_new + j * 3 + k] +=
r_cart[l * 3 + j] * r_cart[m * 3 + k] *
fc2[address + l * 3 + m];
}
}
}
}
end:
;
}
return is_found;
}
static PyObject *py_thm_neighboring_grid_points(PyObject *self, PyObject *args)
{
PyArrayObject* relative_grid_points_py;
PyArrayObject* relative_grid_address_py;
PyArrayObject* mesh_py;
PyArrayObject* bz_grid_address_py;
PyArrayObject* bz_map_py;
int grid_point;
if (!PyArg_ParseTuple(args, "OiOOOO",
&relative_grid_points_py,
&grid_point,
&relative_grid_address_py,
&mesh_py,
&bz_grid_address_py,
&bz_map_py)) {
return NULL;
}
int* relative_grid_points = (int*)PyArray_DATA(relative_grid_points_py);
THMCONST int (*relative_grid_address)[3] =
(int(*)[3])PyArray_DATA(relative_grid_address_py);
const int num_relative_grid_address = PyArray_DIMS(relative_grid_address_py)[0];
const int *mesh = (int*)PyArray_DATA(mesh_py);
THMCONST int (*bz_grid_address)[3] = (int(*)[3])PyArray_DATA(bz_grid_address_py);
const int *bz_map = (int*)PyArray_DATA(bz_map_py);
thm_get_neighboring_grid_points(relative_grid_points,
grid_point,
relative_grid_address,
num_relative_grid_address,
mesh,
bz_grid_address,
bz_map);
Py_RETURN_NONE;
}
static PyObject *
py_thm_relative_grid_address(PyObject *self, PyObject *args)
{
PyArrayObject* relative_grid_address_py;
PyArrayObject* reciprocal_lattice_py;
if (!PyArg_ParseTuple(args, "OO",
&relative_grid_address_py,
&reciprocal_lattice_py)) {
return NULL;
}
int (*relative_grid_address)[4][3] =
(int(*)[4][3])PyArray_DATA(relative_grid_address_py);
THMCONST double (*reciprocal_lattice)[3] =
(double(*)[3])PyArray_DATA(reciprocal_lattice_py);
thm_get_relative_grid_address(relative_grid_address, reciprocal_lattice);
Py_RETURN_NONE;
}
static PyObject *
py_thm_all_relative_grid_address(PyObject *self, PyObject *args)
{
PyArrayObject* relative_grid_address_py;
if (!PyArg_ParseTuple(args, "O",
&relative_grid_address_py)) {
return NULL;
}
int (*relative_grid_address)[24][4][3] =
(int(*)[24][4][3])PyArray_DATA(relative_grid_address_py);
thm_get_all_relative_grid_address(relative_grid_address);
Py_RETURN_NONE;
}
static PyObject *
py_thm_integration_weight(PyObject *self, PyObject *args)
{
double omega;
PyArrayObject* tetrahedra_omegas_py;
char function;
if (!PyArg_ParseTuple(args, "dOc",
&omega,
&tetrahedra_omegas_py,
&function)) {
return NULL;
}
THMCONST double (*tetrahedra_omegas)[4] =
(double(*)[4])PyArray_DATA(tetrahedra_omegas_py);
double iw = thm_get_integration_weight(omega,
tetrahedra_omegas,
function);
return PyFloat_FromDouble(iw);
}
static PyObject *
py_thm_integration_weight_at_omegas(PyObject *self, PyObject *args)
{
PyArrayObject* integration_weights_py;
PyArrayObject* omegas_py;
PyArrayObject* tetrahedra_omegas_py;
char function;
if (!PyArg_ParseTuple(args, "OOOc",
&integration_weights_py,
&omegas_py,
&tetrahedra_omegas_py,
&function)) {
return NULL;
}
const double *omegas = (double*)PyArray_DATA(omegas_py);
double *iw = (double*)PyArray_DATA(integration_weights_py);
const int num_omegas = (int)PyArray_DIMS(omegas_py)[0];
THMCONST double (*tetrahedra_omegas)[4] =
(double(*)[4])PyArray_DATA(tetrahedra_omegas_py);
thm_get_integration_weight_at_omegas(iw,
num_omegas,
omegas,
tetrahedra_omegas,
function);
Py_RETURN_NONE;
}
static PyObject * py_get_tetrahedra_frequenies(PyObject *self, PyObject *args)
{
PyArrayObject* freq_tetras_py;
PyArrayObject* grid_points_py;
PyArrayObject* mesh_py;
PyArrayObject* grid_address_py;
PyArrayObject* gp_ir_index_py;
PyArrayObject* relative_grid_address_py;
PyArrayObject* frequencies_py;
if (!PyArg_ParseTuple(args, "OOOOOOO",
&freq_tetras_py,
&grid_points_py,
&mesh_py,
&grid_address_py,
&gp_ir_index_py,
&relative_grid_address_py,
&frequencies_py)) {
return NULL;
}
double* freq_tetras = (double*)PyArray_DATA(freq_tetras_py);
const int* grid_points = (int*)PyArray_DATA(grid_points_py);
const int num_gp_in = (int)PyArray_DIMS(grid_points_py)[0];
const int* mesh = (int*)PyArray_DATA(mesh_py);
THMCONST int (*grid_address)[3] = (int(*)[3])PyArray_DATA(grid_address_py);
const int* gp_ir_index = (int*)PyArray_DATA(gp_ir_index_py);
THMCONST int (*relative_grid_address)[3] =
(int(*)[3])PyArray_DATA(relative_grid_address_py);
const double* frequencies = (double*)PyArray_DATA(frequencies_py);
const int num_band = (int)PyArray_DIMS(frequencies_py)[1];
const int is_shift[3] = {0, 0, 0};
int i, j, k, gp;
int g_addr[3];
int address_double[3];
for (i = 0; i < num_gp_in; i++) {
#pragma omp parallel for private(k, g_addr, gp, address_double)
for (j = 0; j < num_band * 96; j++) {
for (k = 0; k < 3; k++) {
g_addr[k] = grid_address[grid_points[i]][k] +
relative_grid_address[j % 96][k];
}
kgd_get_grid_address_double_mesh(address_double,
g_addr,
mesh,
is_shift);
gp = kgd_get_grid_point_double_mesh(address_double, mesh);
freq_tetras[i * num_band * 96 + j] =
frequencies[gp_ir_index[gp] * num_band + j / 96];
}
}
Py_RETURN_NONE;
}
static PyObject * py_run_tetrahedron_method(PyObject *self, PyObject *args)
{
PyArrayObject* data_out_py;
PyArrayObject* data_in_py;
PyArrayObject* mesh_py;
PyArrayObject* freq_points_py;
PyArrayObject* frequencies_py;
PyArrayObject* weights_py;
PyArrayObject* grid_address_py;
PyArrayObject* grid_mapping_table_py;
PyArrayObject* ir_grid_points_py;
PyArrayObject* relative_grid_address_py;
if (!PyArg_ParseTuple(args, "OOOOOOOOOO",
&data_out_py,
&data_in_py,
&mesh_py,
&freq_points_py,
&frequencies_py,
&weights_py,
&grid_address_py,
&grid_mapping_table_py,
&ir_grid_points_py,
&relative_grid_address_py)) {
return NULL;
}
/* data_out[num_freq_points][num_kind][2] */
double (*data_out)[2] = (double(*)[2])PyArray_DATA(data_out_py);
/* data_in[num_ir_gp][num_band][num_kind] */
const double* data_in = (double*)PyArray_DATA(data_in_py);
const int* mesh = (int*)PyArray_DATA(mesh_py);
const int num_kind = (int)PyArray_DIMS(data_in_py)[2];
const double* freq_points = (double*)PyArray_DATA(freq_points_py);
const int num_freq_points = (int)PyArray_DIMS(frequencies_py)[0];
const double* frequencies = (double*)PyArray_DATA(frequencies_py);
const int num_band = (int)PyArray_DIMS(frequencies_py)[1];
const int* weights = (int*)PyArray_DATA(weights_py);
THMCONST int (*grid_address)[3] = (int(*)[3])PyArray_DATA(grid_address_py);
const int num_gp = (int)PyArray_DIMS(grid_address_py)[0];
const int* grid_mapping_table = (int*)PyArray_DATA(grid_mapping_table_py);
const int* ir_gp = (int*)PyArray_DATA(ir_grid_points_py);
const int num_ir_gp = (int)PyArray_DIMS(ir_grid_points_py)[0];
THMCONST int (*relative_grid_address)[4][3] =
(int(*)[4][3])PyArray_DATA(relative_grid_address_py);
const int is_shift[3] = {0, 0, 0};
int i, j, k, l, q, r, gp;
int g_addr[3];
double iw;
double tetrahedra[24][4];
int *gp_ir_index;
int address_double[3];
int data_adrs;
gp_ir_index = (int*)malloc(sizeof(int) * num_gp);
j = 0;
for (i = 0; i < num_gp; i++) {
if (grid_mapping_table[i] == i) {
gp_ir_index[i] = j;
j++;
} else {
gp_ir_index[i] = gp_ir_index[grid_mapping_table[i]];
}
}
for (i = 0; i < num_freq_points * num_kind; i++) {
data_out[i][0] = 0;
data_out[i][1] = 0;
}
#pragma omp parallel for private(j, k, l, q, r, g_addr, gp, tetrahedra, iw, address_double)
for (i = 0; i < num_freq_points; i++) {
for (j = 0; j < num_ir_gp; j++) {
for (k = 0; k < num_band; 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];
}
kgd_get_grid_address_double_mesh(address_double,
g_addr,
mesh,
is_shift);
gp = kgd_get_grid_point_double_mesh(address_double, mesh);
tetrahedra[l][q] = frequencies[gp_ir_index[gp] * num_band + k];
}
}
data_adrs = j * num_band * num_kind + k * num_kind;
for (l = 0; l < num_kind; i++) {
iw = thm_get_integration_weight(freq_points[i], tetrahedra, 'J');
data_out[i][0] += iw * weights[j] * data_in[data_adrs + l] / num_gp;
iw = thm_get_integration_weight(freq_points[i], tetrahedra, 'I');
data_out[i][1] += iw * weights[j] * data_in[data_adrs + l] / num_gp;
}
}
}
}
free(gp_ir_index);
Py_RETURN_NONE;
}
static int nint(const double a)
{
if (a < 0.0)
return (int) (a - 0.5);
else
return (int) (a + 0.5);
}
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