mirror of https://github.com/phonopy/phonopy.git
Minor refactoring for positions and G_list
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Atsushi Togo
parent
236ba5a882
commit
ce7cb0fd0f
30
c/_phonopy.c
30
c/_phonopy.c
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@ -665,19 +665,19 @@ static PyObject * py_get_dipole_dipole(PyObject *self, PyObject *args)
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PyArrayObject* q_direction_py;
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PyArrayObject* py_born;
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PyArrayObject* py_dielectric;
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PyArrayObject* pos_py;
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PyArrayObject* py_positions;
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double factor;
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double lambda;
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double tolerance;
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double* dd;
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double* dd_q0;
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double* G_list;
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double (*G_list)[3];
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double* q_vector;
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double* q_direction;
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double (*born)[3][3];
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double (*dielectric)[3];
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double *pos;
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double (*pos)[3];
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int num_patom, num_G;
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if (!PyArg_ParseTuple(args, "OOOOOOOOddd",
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@ -688,7 +688,7 @@ static PyObject * py_get_dipole_dipole(PyObject *self, PyObject *args)
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&q_direction_py,
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&py_born,
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&py_dielectric,
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&pos_py,
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&py_positions,
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&factor,
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&lambda,
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&tolerance))
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@ -697,18 +697,18 @@ static PyObject * py_get_dipole_dipole(PyObject *self, PyObject *args)
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dd = (double*)PyArray_DATA(dd_py);
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dd_q0 = (double*)PyArray_DATA(dd_q0_py);
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G_list = (double*)PyArray_DATA(G_list_py);
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G_list = (double(*)[3])PyArray_DATA(G_list_py);
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if ((PyObject*)q_direction_py == Py_None) {
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q_direction = NULL;
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} else {
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q_direction = (double*)PyArray_DATA(q_direction_py);
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}
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q_vector = (double*)PyArray_DATA(q_vector_py);
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born = (double*)PyArray_DATA(py_born);
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born = (double(*)[3][3])PyArray_DATA(py_born);
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dielectric = (double(*)[3])PyArray_DATA(py_dielectric);
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pos = (double*)PyArray_DATA(pos_py);
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pos = (double(*)[3])PyArray_DATA(py_positions);
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num_G = PyArray_DIMS(G_list_py)[0];
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num_patom = PyArray_DIMS(pos_py)[0];
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num_patom = PyArray_DIMS(py_positions)[0];
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dym_get_dipole_dipole(dd, /* [natom, 3, natom, 3, (real, imag)] */
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dd_q0, /* [natom, 3, 3, (real, imag)] */
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@ -732,32 +732,32 @@ static PyObject * py_get_dipole_dipole_q0(PyObject *self, PyObject *args)
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PyArrayObject* dd_q0_py;
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PyArrayObject* G_list_py;
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PyArrayObject* py_dielectric;
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PyArrayObject* pos_py;
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PyArrayObject* py_positions;
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double lambda;
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double tolerance;
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double* dd_q0;
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double* G_list;
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double (*G_list)[3];
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double (*dielectric)[3];
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double *pos;
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double (*pos)[3];
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int num_patom, num_G;
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if (!PyArg_ParseTuple(args, "OOOOdd",
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&dd_q0_py,
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&G_list_py,
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&py_dielectric,
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&pos_py,
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&py_positions,
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&lambda,
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&tolerance))
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return NULL;
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dd_q0 = (double*)PyArray_DATA(dd_q0_py);
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G_list = (double*)PyArray_DATA(G_list_py);
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G_list = (double(*)[3])PyArray_DATA(G_list_py);
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dielectric = (double(*)[3])PyArray_DATA(py_dielectric);
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pos = (double*)PyArray_DATA(pos_py);
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pos = (double(*)[3])PyArray_DATA(py_positions);
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num_G = PyArray_DIMS(G_list_py)[0];
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num_patom = PyArray_DIMS(pos_py)[0];
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num_patom = PyArray_DIMS(py_positions)[0];
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dym_get_dipole_dipole_q0(dd_q0, /* [natom, 3, 3, (real, imag)] */
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G_list, /* [num_kvec, 3] */
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@ -67,13 +67,13 @@ static void get_dm(double dm_real[3][3],
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static double get_dielectric_part(const double q_cart[3],
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PHPYCONST double dielectric[3][3]);
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static void get_KK(double *dd_part, /* [natom, 3, natom, 3, (real, imag)] */
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const double *G_list, /* [num_G, 3] */
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PHPYCONST double (*G_list)[3], /* [num_G, 3] */
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const int num_G,
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const int num_patom,
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const double q_cart[3],
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const double q_direction[3],
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PHPYCONST double dielectric[3][3],
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const double *pos, /* [natom, 3] */
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PHPYCONST double (*pos)[3], /* [num_patom, 3] */
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const double lambda,
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const double tolerance);
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@ -148,14 +148,14 @@ int dym_get_dynamical_matrix_at_q(double *dynamical_matrix,
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void dym_get_dipole_dipole(double *dd, /* [natom, 3, natom, 3, (real, imag)] */
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const double *dd_q0, /* [natom, 3, 3, (real, imag)] */
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const double *G_list, /* [num_G, 3] */
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PHPYCONST double (*G_list)[3], /* [num_G, 3] */
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const int num_G,
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const int num_patom,
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const double q_cart[3],
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const double q_direction[3],
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PHPYCONST double (*born)[3][3],
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PHPYCONST double dielectric[3][3],
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const double *pos, /* [natom, 3] */
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PHPYCONST double (*pos)[3], /* [num_patom, 3] */
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const double factor, /* 4pi/V*unit-conv */
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const double lambda,
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const double tolerance)
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@ -221,11 +221,11 @@ void dym_get_dipole_dipole(double *dd, /* [natom, 3, natom, 3, (real, imag)] */
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}
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void dym_get_dipole_dipole_q0(double *dd_q0, /* [natom, 3, 3, (real, imag)] */
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const double *G_list, /* [num_G, 3] */
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PHPYCONST double (*G_list)[3], /* [num_G, 3] */
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const int num_G,
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const int num_patom,
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PHPYCONST double dielectric[3][3],
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const double *pos, /* [natom, 3] */
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PHPYCONST double (*pos)[3], /* [num_patom, 3] */
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const double lambda,
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const double tolerance)
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{
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@ -496,13 +496,13 @@ static double get_dielectric_part(const double q_cart[3],
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}
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static void get_KK(double *dd_part, /* [natom, 3, natom, 3, (real, imag)] */
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const double *G_list, /* [num_G, 3] */
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PHPYCONST double (*G_list)[3], /* [num_G, 3] */
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const int num_G,
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const int num_patom,
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const double q_cart[3],
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const double q_direction[3],
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PHPYCONST double dielectric[3][3],
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const double *pos, /* [natom, 3] */
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PHPYCONST double (*pos)[3], /* [num_patom, 3] */
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const double lambda,
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const double tolerance)
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{
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@ -519,7 +519,7 @@ static void get_KK(double *dd_part, /* [natom, 3, natom, 3, (real, imag)] */
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for (g = 0; g < num_G; g++) {
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norm = 0;
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for (i = 0; i < 3; i++) {
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q_K[i] = G_list[g * 3 + i] + q_cart[i];
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q_K[i] = G_list[g][i] + q_cart[i];
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norm += q_K[i] * q_K[i];
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}
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@ -549,9 +549,9 @@ static void get_KK(double *dd_part, /* [natom, 3, natom, 3, (real, imag)] */
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phase = 0;
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for (k = 0; k < 3; k++) {
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/* For D-type dynamical matrix */
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/* phase += (pos[i * 3 + k] - pos[j * 3 + k]) * q_K[k]; */
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/* phase += (pos[i][k] - pos[j][k]) * q_K[k]; */
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/* For C-type dynamical matrix */
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phase += (pos[i * 3 + k] - pos[j * 3 + k]) * G_list[g * 3 + k];
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phase += (pos[i][k] - pos[j][k]) * G_list[g][k];
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}
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phase *= 2 * PI;
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cos_phase = cos(phase);
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@ -51,23 +51,23 @@ int dym_get_dynamical_matrix_at_q(double *dynamical_matrix,
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const int with_openmp);
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void dym_get_dipole_dipole(double *dd, /* [natom, 3, natom, 3, (real, imag)] */
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const double *dd_q0, /* [natom, 3, 3, (real, imag)] */
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const double *G_list, /* [num_G, 3] */
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PHPYCONST double (*G_list)[3], /* [num_G, 3] */
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const int num_G,
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const int num_patom,
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const double q_cart[3],
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const double q_direction[3],
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PHPYCONST double (*born)[3][3],
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PHPYCONST double dielectric[3][3],
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const double *pos, /* [natom, 3] */
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PHPYCONST double (*pos)[3], /* [num_patom, 3] */
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const double factor, /* 4pi/V*unit-conv */
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const double lambda,
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const double tolerance);
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void dym_get_dipole_dipole_q0(double *dd_q0, /* [natom, 3, 3, (real, imag)] */
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const double *G_list, /* [num_G, 3] */
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PHPYCONST double (*G_list)[3], /* [num_G, 3] */
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const int num_G,
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const int num_patom,
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PHPYCONST double dielectric[3][3],
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const double *pos, /* [natom, 3] */
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PHPYCONST double (*pos)[3], /* [natom, 3] */
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const double lambda,
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const double tolerance);
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void dym_get_charge_sum(double (*charge_sum)[3][3],
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