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Phonon solver integer type changed from int -> long

This commit is contained in:
Atsushi Togo 2021-02-21 21:23:38 +09:00
parent b36fc7f17b
commit e833a39d3e
16 changed files with 454 additions and 357 deletions
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82
CMakeLists.txt Normal file
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@ -0,0 +1,82 @@
cmake_minimum_required(VERSION 3.0)
cmake_policy(SET CMP0007 NEW)
project(phono3py C)
set(CMAKE_MACOSX_RPATH 1)
set(CMAKE_C_FLAGS_RELEASE "-Wall -O2")
set(CMAKE_C_FLAGS_DEBUG "-g -DTHMWARNING -DMATWARNING -DKPTWARNING")
if(NOT CMAKE_BUILD_TYPE)
set(CMAKE_BUILD_TYPE Release)
endif(NOT CMAKE_BUILD_TYPE)
message(STATUS "Build type: ${CMAKE_BUILD_TYPE}")
include(GNUInstallDirs)
set(CMAKE_POSITION_INDEPENDENT_CODE ON)
# Version numbers
file(READ ${PROJECT_SOURCE_DIR}/phono3py/version.py version_file)
string(REGEX MATCH "__version__.*([0-9]+)[.]([0-9]+)[.]([0-9]+)" phono3py_version ${version_file})
set(phono3py_major_version ${CMAKE_MATCH_1})
set(phono3py_minor_version ${CMAKE_MATCH_2})
set(phono3py_micro_version ${CMAKE_MATCH_3})
set(serial "${phono3py_major_version}.${phono3py_minor_version}.${phono3py_micro_version}")
set(soserial "1")
# Source code
include_directories("${PROJECT_SOURCE_DIR}/c")
set(SOURCES
${PROJECT_SOURCE_DIR}/c/collision_matrix.c
${PROJECT_SOURCE_DIR}/c/dynmat.c
${PROJECT_SOURCE_DIR}/c/fc3.c
${PROJECT_SOURCE_DIR}/c/imag_self_energy_with_g.c
${PROJECT_SOURCE_DIR}/c/interaction.c
${PROJECT_SOURCE_DIR}/c/isotope.c
${PROJECT_SOURCE_DIR}/c/kgrid.c
${PROJECT_SOURCE_DIR}/c/kpoint.c
${PROJECT_SOURCE_DIR}/c/lapack_wrapper.c
${PROJECT_SOURCE_DIR}/c/mathfunc.c
${PROJECT_SOURCE_DIR}/c/phono3py.c
${PROJECT_SOURCE_DIR}/c/phonoc_utils.c
${PROJECT_SOURCE_DIR}/c/phonon.c
${PROJECT_SOURCE_DIR}/c/pp_collision.c
${PROJECT_SOURCE_DIR}/c/real_self_energy.c
${PROJECT_SOURCE_DIR}/c/real_to_reciprocal.c
${PROJECT_SOURCE_DIR}/c/reciprocal_to_normal.c
${PROJECT_SOURCE_DIR}/c/tetrahedron_method.c
${PROJECT_SOURCE_DIR}/c/triplet.c
${PROJECT_SOURCE_DIR}/c/triplet_iw.c
${PROJECT_SOURCE_DIR}/c/triplet_kpoint.c)
# Shared library
add_library(ph3py SHARED ${SOURCES})
find_package(OpenMP)
if (OPENMP_FOUND)
set(openmp "-lgomp")
else()
set(openmp "-lomp")
endif()
include_directories($ENV{CONDA_PREFIX}/include)
link_directories($ENV{CONDA_PREFIX}/lib)
set(LAPACK_LIBRARIES "-llapack")
set(BLAS_LIBRARIES "-lopenblas")
if(NOT MSVC)
target_link_libraries(ph3py m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES} ${openmp})
endif()
set_property(TARGET ph3py PROPERTY VERSION ${serial})
set_property(TARGET ph3py PROPERTY SOVERSION ${soserial})
install(TARGETS ph3py LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
# Static link library
add_library(ph3py_static STATIC ${SOURCES})
set_property(TARGET ph3py_static PROPERTY VERSION ${serial})
set_property(TARGET ph3py_static PROPERTY SOVERSION ${soserial})
set_property(TARGET ph3py_static PROPERTY OUTPUT_NAME ph3py)
install(TARGETS ph3py_static ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
# Header file
install(FILES ${PROJECT_SOURCE_DIR}/c/phono3py.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})

81
c/_phono3py.c
View File

@ -97,6 +97,9 @@ static void show_colmat_info(const PyArrayObject *collision_matrix_py,
const size_t i_sigma,
const size_t i_temp,
const size_t adrs_shift);
static Iarray* convert_to_iarray(const PyArrayObject* npyary);
static Darray* convert_to_darray(const PyArrayObject* npyary);
struct module_state {
PyObject *error;
@ -323,20 +326,20 @@ static PyObject * py_get_phonons_at_gridpoints(PyObject *self, PyObject *args)
double* freqs;
lapack_complex_double* eigvecs;
char* phonon_done;
size_t* grid_points;
int (*grid_address)[3];
int* mesh;
long* grid_points;
long (*grid_address)[3];
long* mesh;
double* fc2;
double(*svecs_fc2)[27][3];
int* multi_fc2;
long* multi_fc2;
double (*positions_fc2)[3];
double* masses_fc2;
int* p2s_fc2;
int* s2p_fc2;
long* p2s_fc2;
long* s2p_fc2;
double (*rec_lat)[3];
double * dd_q0;
double (*G_list)[3];
npy_intp num_patom, num_satom, num_phonons, num_grid_points, num_G_points;
long num_patom, num_satom, num_phonons, num_grid_points, num_G_points;
if (!PyArg_ParseTuple(args, "OOOOOOOOOOOOOdOOOOdOOds",
&py_frequencies,
@ -368,20 +371,20 @@ static PyObject * py_get_phonons_at_gridpoints(PyObject *self, PyObject *args)
freqs = (double*)PyArray_DATA(py_frequencies);
eigvecs = (lapack_complex_double*)PyArray_DATA(py_eigenvectors);
phonon_done = (char*)PyArray_DATA(py_phonon_done);
grid_points = (size_t*)PyArray_DATA(py_grid_points);
grid_address = (int(*)[3])PyArray_DATA(py_grid_address);
mesh = (int*)PyArray_DATA(py_mesh);
grid_points = (long*)PyArray_DATA(py_grid_points);
grid_address = (long(*)[3])PyArray_DATA(py_grid_address);
mesh = (long*)PyArray_DATA(py_mesh);
fc2 = (double*)PyArray_DATA(py_fc2);
svecs_fc2 = (double(*)[27][3])PyArray_DATA(py_shortest_vectors_fc2);
multi_fc2 = (int*)PyArray_DATA(py_multiplicity_fc2);
multi_fc2 = (long*)PyArray_DATA(py_multiplicity_fc2);
masses_fc2 = (double*)PyArray_DATA(py_masses_fc2);
p2s_fc2 = (int*)PyArray_DATA(py_p2s_map_fc2);
s2p_fc2 = (int*)PyArray_DATA(py_s2p_map_fc2);
p2s_fc2 = (long*)PyArray_DATA(py_p2s_map_fc2);
s2p_fc2 = (long*)PyArray_DATA(py_s2p_map_fc2);
rec_lat = (double(*)[3])PyArray_DATA(py_reciprocal_lattice);
num_patom = PyArray_DIMS(py_multiplicity_fc2)[1];
num_satom = PyArray_DIMS(py_multiplicity_fc2)[0];
num_phonons = PyArray_DIMS(py_frequencies)[0];
num_grid_points = PyArray_DIMS(py_grid_points)[0];
num_patom = (long)PyArray_DIMS(py_multiplicity_fc2)[1];
num_satom = (long)PyArray_DIMS(py_multiplicity_fc2)[0];
num_phonons = (long)PyArray_DIMS(py_frequencies)[0];
num_grid_points = (long)PyArray_DIMS(py_grid_points)[0];
if ((PyObject*)py_born_effective_charge == Py_None) {
born = NULL;
} else {
@ -412,7 +415,7 @@ static PyObject * py_get_phonons_at_gridpoints(PyObject *self, PyObject *args)
num_G_points = 0;
} else {
G_list = (double(*)[3])PyArray_DATA(py_G_list);
num_G_points = PyArray_DIMS(py_G_list)[0];
num_G_points = (long)PyArray_DIMS(py_G_list)[0];
}
if ((PyObject*)py_positions_fc2 == Py_None) {
positions_fc2 = NULL;
@ -1249,7 +1252,7 @@ static PyObject * py_expand_collision_matrix(PyObject *self, PyObject *args)
double *collision_matrix;
size_t *rot_grid_points;
size_t *ir_grid_points;
npy_intp num_band, num_grid_points, num_temp, num_sigma, num_rot, num_ir_gp;
long num_band, num_grid_points, num_temp, num_sigma, num_rot, num_ir_gp;
if (!PyArg_ParseTuple(args, "OOO",
&py_collision_matrix,
@ -1261,12 +1264,12 @@ static PyObject * py_expand_collision_matrix(PyObject *self, PyObject *args)
collision_matrix = (double*)PyArray_DATA(py_collision_matrix);
rot_grid_points = (size_t*)PyArray_DATA(py_rot_grid_points);
ir_grid_points = (size_t*)PyArray_DATA(py_ir_grid_points);
num_sigma = PyArray_DIMS(py_collision_matrix)[0];
num_temp = PyArray_DIMS(py_collision_matrix)[1];
num_grid_points = PyArray_DIMS(py_collision_matrix)[2];
num_band = PyArray_DIMS(py_collision_matrix)[3];
num_rot = PyArray_DIMS(py_rot_grid_points)[0];
num_ir_gp = PyArray_DIMS(py_ir_grid_points)[0];
num_sigma = (long)PyArray_DIMS(py_collision_matrix)[0];
num_temp = (long)PyArray_DIMS(py_collision_matrix)[1];
num_grid_points = (long)PyArray_DIMS(py_collision_matrix)[2];
num_band = (long)PyArray_DIMS(py_collision_matrix)[3];
num_rot = (long)PyArray_DIMS(py_rot_grid_points)[0];
num_ir_gp = (long)PyArray_DIMS(py_ir_grid_points)[0];
ph3py_expand_collision_matrix(collision_matrix,
rot_grid_points,
@ -2152,3 +2155,31 @@ static void show_colmat_info(const PyArrayObject *py_collision_matrix,
}
printf("Data shift:%lu [%lu, %lu]\n", adrs_shift, i_sigma, i_temp);
}
static Iarray* convert_to_iarray(const PyArrayObject* npyary)
{
int i;
Iarray *ary;
ary = (Iarray*) malloc(sizeof(Iarray));
for (i = 0; i < PyArray_NDIM(npyary); i++) {
ary->dims[i] = PyArray_DIMS(npyary)[i];
}
ary->data = (int*)PyArray_DATA(npyary);
return ary;
}
static Darray* convert_to_darray(const PyArrayObject* npyary)
{
int i;
Darray *ary;
ary = (Darray*) malloc(sizeof(Darray));
for (i = 0; i < PyArray_NDIM(npyary); i++) {
ary->dims[i] = PyArray_DIMS(npyary)[i];
}
ary->data = (double*)PyArray_DATA(npyary);
return ary;
}

138
c/dynmat.c
View File

@ -38,63 +38,63 @@
#define PI 3.14159265358979323846
static void get_dynmat_ij(double *dynamical_matrix,
const int num_patom,
const int num_satom,
const long num_patom,
const long num_satom,
const double *fc,
const double q[3],
PHPYCONST double (*svecs)[27][3],
const int *multi,
const long *multi,
const double *mass,
const int *s2p_map,
const int *p2s_map,
const long *s2p_map,
const long *p2s_map,
PHPYCONST double (*charge_sum)[3][3],
const int i,
const int j);
const long i,
const long j);
static void get_dm(double dm_real[3][3],
double dm_imag[3][3],
const int num_patom,
const int num_satom,
const long num_patom,
const long num_satom,
const double *fc,
const double q[3],
PHPYCONST double (*svecs)[27][3],
const int *multi,
const int *p2s_map,
const long *multi,
const long *p2s_map,
PHPYCONST double (*charge_sum)[3][3],
const int i,
const int j,
const int k);
const long i,
const long j,
const long k);
static double get_dielectric_part(const double q_cart[3],
PHPYCONST double dielectric[3][3]);
static void get_KK(double *dd_part, /* [natom, 3, natom, 3, (real,imag)] */
PHPYCONST double (*G_list)[3], /* [num_G, 3] */
const int num_G,
const int num_patom,
const long num_G,
const long num_patom,
const double q_cart[3],
const double *q_direction_cart,
PHPYCONST double dielectric[3][3],
PHPYCONST double (*pos)[3], /* [num_patom, 3] */
const double lambda,
const double tolerance);
static void make_Hermitian(double *mat, const int num_band);
static void make_Hermitian(double *mat, const long num_band);
static void multiply_borns(double *dd,
const double *dd_in,
const int num_patom,
const long num_patom,
PHPYCONST double (*born)[3][3]);
int dym_get_dynamical_matrix_at_q(double *dynamical_matrix,
const int num_patom,
const int num_satom,
const double *fc,
const double q[3],
PHPYCONST double (*svecs)[27][3],
const int *multi,
const double *mass,
const int *s2p_map,
const int *p2s_map,
PHPYCONST double (*charge_sum)[3][3],
const int with_openmp)
long dym_get_dynamical_matrix_at_q(double *dynamical_matrix,
const long num_patom,
const long num_satom,
const double *fc,
const double q[3],
PHPYCONST double (*svecs)[27][3],
const long *multi,
const double *mass,
const long *s2p_map,
const long *p2s_map,
PHPYCONST double (*charge_sum)[3][3],
const long with_openmp)
{
int i, j, ij;
long i, j, ij;
if (with_openmp) {
#pragma omp parallel for
@ -141,8 +141,8 @@ int dym_get_dynamical_matrix_at_q(double *dynamical_matrix,
void dym_get_recip_dipole_dipole(double *dd, /* [natom, 3, natom, 3, (real,imag)] */
const double *dd_q0, /* [natom, 3, 3, (real,imag)] */
PHPYCONST double (*G_list)[3], /* [num_G, 3] */
const int num_G,
const int num_patom,
const long num_G,
const long num_patom,
const double q_cart[3],
const double *q_direction_cart, /* must be pointer */
PHPYCONST double (*born)[3][3],
@ -152,7 +152,7 @@ void dym_get_recip_dipole_dipole(double *dd, /* [natom, 3, natom, 3, (real,imag)
const double lambda,
const double tolerance)
{
int i, k, l, adrs, adrs_sum;
long i, k, l, adrs, adrs_sum;
double *dd_tmp;
dd_tmp = NULL;
@ -200,15 +200,15 @@ void dym_get_recip_dipole_dipole(double *dd, /* [natom, 3, natom, 3, (real,imag)
void dym_get_recip_dipole_dipole_q0(double *dd_q0, /* [natom, 3, 3, (real,imag)] */
PHPYCONST double (*G_list)[3], /* [num_G, 3] */
const int num_G,
const int num_patom,
const long num_G,
const long num_patom,
PHPYCONST double (*born)[3][3],
PHPYCONST double dielectric[3][3],
PHPYCONST double (*pos)[3], /* [num_patom, 3] */
const double lambda,
const double tolerance)
{
int i, j, k, l, adrs_tmp, adrs, adrsT;
long i, j, k, l, adrs_tmp, adrs, adrsT;
double zero_vec[3];
double *dd_tmp1, *dd_tmp2;
@ -292,12 +292,12 @@ void dym_get_recip_dipole_dipole_q0(double *dd_q0, /* [natom, 3, 3, (real,imag)]
}
void dym_get_charge_sum(double (*charge_sum)[3][3],
const int num_patom,
const long num_patom,
const double factor, /* 4pi/V*unit-conv and denominator */
const double q_cart[3],
PHPYCONST double (*born)[3][3])
{
int i, j, k, a, b;
long i, j, k, a, b;
double (*q_born)[3];
q_born = (double (*)[3]) malloc(sizeof(double[3]) * num_patom);
@ -339,14 +339,14 @@ void dym_transform_dynmat_to_fc(double *fc,
const double *dm,
PHPYCONST double (*comm_points)[3],
PHPYCONST double (*shortest_vectors)[27][3],
const int *multiplicities,
const long *multiplicities,
const double *masses,
const int *s2pp_map,
const int *fc_index_map,
const int num_patom,
const int num_satom)
const long *s2pp_map,
const long *fc_index_map,
const long num_patom,
const long num_satom)
{
int i, j, k, l, m, N, adrs, multi;
long i, j, k, l, m, N, adrs, multi;
double coef, phase, cos_phase, sin_phase;
N = num_satom / num_patom;
@ -387,20 +387,20 @@ void dym_transform_dynmat_to_fc(double *fc,
static void get_dynmat_ij(double *dynamical_matrix,
const int num_patom,
const int num_satom,
const long num_patom,
const long num_satom,
const double *fc,
const double q[3],
PHPYCONST double (*svecs)[27][3],
const int *multi,
const long *multi,
const double *mass,
const int *s2p_map,
const int *p2s_map,
const long *s2p_map,
const long *p2s_map,
PHPYCONST double (*charge_sum)[3][3],
const int i,
const int j)
const long i,
const long j)
{
int k, l, adrs;
long k, l, adrs;
double mass_sqrt;
double dm_real[3][3], dm_imag[3][3];
@ -443,19 +443,19 @@ static void get_dynmat_ij(double *dynamical_matrix,
static void get_dm(double dm_real[3][3],
double dm_imag[3][3],
const int num_patom,
const int num_satom,
const long num_patom,
const long num_satom,
const double *fc,
const double q[3],
PHPYCONST double (*svecs)[27][3],
const int *multi,
const int *p2s_map,
const long *multi,
const long *p2s_map,
PHPYCONST double (*charge_sum)[3][3],
const int i,
const int j,
const int k)
const long i,
const long j,
const long k)
{
int l, m;
long l, m;
double phase, cos_phase, sin_phase, fc_elem;
cos_phase = 0;
@ -487,7 +487,7 @@ static void get_dm(double dm_real[3][3],
static double get_dielectric_part(const double q_cart[3],
PHPYCONST double dielectric[3][3])
{
int i, j;
long i, j;
double x[3];
double sum;
@ -508,8 +508,8 @@ static double get_dielectric_part(const double q_cart[3],
static void get_KK(double *dd_part, /* [natom, 3, natom, 3, (real,imag)] */
PHPYCONST double (*G_list)[3], /* [num_G, 3] */
const int num_G,
const int num_patom,
const long num_G,
const long num_patom,
const double q_cart[3],
const double *q_direction_cart,
PHPYCONST double dielectric[3][3],
@ -517,7 +517,7 @@ static void get_KK(double *dd_part, /* [natom, 3, natom, 3, (real,imag)] */
const double lambda,
const double tolerance)
{
int i, j, k, l, g, adrs;
long i, j, k, l, g, adrs;
double q_K[3];
double norm, cos_phase, sin_phase, phase, dielectric_part, exp_damp, L2;
double KK[3][3];
@ -580,9 +580,9 @@ static void get_KK(double *dd_part, /* [natom, 3, natom, 3, (real,imag)] */
}
}
static void make_Hermitian(double *mat, const int num_band)
static void make_Hermitian(double *mat, const long num_band)
{
int i, j, adrs, adrsT;
long i, j, adrs, adrsT;
for (i = 0; i < num_band; i++) {
for (j = i; j < num_band; j++) {
@ -605,10 +605,10 @@ static void make_Hermitian(double *mat, const int num_band)
static void multiply_borns(double *dd,
const double *dd_in,
const int num_patom,
const long num_patom,
PHPYCONST double (*born)[3][3])
{
int i, j, k, l, m, n, adrs, adrs_in;
long i, j, k, l, m, n, adrs, adrs_in;
double zz;
for (i = 0; i < num_patom; i++) {

44
c/dynmat.h
View File

@ -37,23 +37,23 @@
#define PHPYCONST
int dym_get_dynamical_matrix_at_q(double *dynamical_matrix,
const int num_patom,
const int num_satom,
const double *fc,
const double q[3],
PHPYCONST double (*svecs)[27][3],
const int *multi,
const double *mass,
const int *s2p_map,
const int *p2s_map,
PHPYCONST double (*charge_sum)[3][3],
const int with_openmp);
long dym_get_dynamical_matrix_at_q(double *dynamical_matrix,
const long num_patom,
const long num_satom,
const double *fc,
const double q[3],
PHPYCONST double (*svecs)[27][3],
const long *multi,
const double *mass,
const long *s2p_map,
const long *p2s_map,
PHPYCONST double (*charge_sum)[3][3],
const long with_openmp);
void dym_get_recip_dipole_dipole(double *dd, /* [natom, 3, natom, 3, (real,imag)] */
const double *dd_q0, /* [natom, 3, 3, (real,imag)] */
PHPYCONST double (*G_list)[3], /* [num_G, 3] */
const int num_G,
const int num_patom,
const long num_G,
const long num_patom,
const double q_cart[3],
const double *q_direction_cart, /* must be pointer */
PHPYCONST double (*born)[3][3],
@ -64,15 +64,15 @@ void dym_get_recip_dipole_dipole(double *dd, /* [natom, 3, natom, 3, (real,imag)
const double tolerance);
void dym_get_recip_dipole_dipole_q0(double *dd_q0, /* [natom, 3, 3, (real,imag)] */
PHPYCONST double (*G_list)[3], /* [num_G, 3] */
const int num_G,
const int num_patom,
const long num_G,
const long num_patom,
PHPYCONST double (*born)[3][3],
PHPYCONST double dielectric[3][3],
PHPYCONST double (*pos)[3], /* [natom, 3] */
const double lambda,
const double tolerance);
void dym_get_charge_sum(double (*charge_sum)[3][3],
const int num_patom,
const long num_patom,
const double factor,
const double q_cart[3],
PHPYCONST double (*born)[3][3]);
@ -85,11 +85,11 @@ void dym_transform_dynmat_to_fc(double *fc,
const double *dm,
PHPYCONST double (*comm_points)[3],
PHPYCONST double (*shortest_vectors)[27][3],
const int *multiplicities,
const long *multiplicities,
const double *masses,
const int *s2pp_map,
const int *fc_index_map,
const int num_patom,
const int num_satom);
const long *s2pp_map,
const long *fc_index_map,
const long num_patom,
const long num_satom);
#endif

2
c/interaction.c
View File

@ -118,7 +118,7 @@ void itr_get_interaction(Darray *fc3_normal_squared,
{
int openmp_per_triplets;
int (*g_pos)[4];
size_t i, j, k, l, jkl;
size_t i;
size_t num_band, num_band0, num_band_prod, num_g_pos;
g_pos = NULL;

23
c/phono3py.c
View File

@ -45,26 +45,27 @@
#include "isotope.h"
#include "fc3.h"
#include "tetrahedron_method.h"
#include "triplet.h"
#include <stdio.h>
void ph3py_get_phonons_at_gridpoints(double *frequencies,
lapack_complex_double *eigenvectors,
char *phonon_done,
const size_t num_phonons,
const size_t *grid_points,
const size_t num_grid_points,
PHPYCONST int (*grid_address)[3],
const int mesh[3],
const long num_phonons,
const long *grid_points,
const long num_grid_points,
PHPYCONST long (*grid_address)[3],
const long mesh[3],
const double *fc2,
PHPYCONST double(*svecs_fc2)[27][3],
const int *multi_fc2,
const long *multi_fc2,
PHPYCONST double (*positions_fc2)[3],
const size_t num_patom,
const size_t num_satom,
const long num_patom,
const long num_satom,
const double *masses_fc2,
const int *p2s_fc2,
const int *s2p_fc2,
const long *p2s_fc2,
const long *s2p_fc2,
const double unit_conversion_factor,
PHPYCONST double (*born)[3][3],
PHPYCONST double dielectric[3][3],
@ -73,7 +74,7 @@ void ph3py_get_phonons_at_gridpoints(double *frequencies,
const double nac_factor,
const double *dd_q0,
PHPYCONST double(*G_list)[3],
const size_t num_G_points,
const long num_G_points,
const double lambda,
const char uplo)
{

44
c/phono3py.h
View File

@ -45,20 +45,20 @@
void ph3py_get_phonons_at_gridpoints(double *frequencies,
lapack_complex_double *eigenvectors,
char *phonon_done,
const size_t num_phonons,
const size_t *grid_points,
const size_t num_grid_points,
PHPYCONST int (*grid_address)[3],
const int mesh[3],
const long num_phonons,
const long *grid_points,
const long num_grid_points,
PHPYCONST long (*grid_address)[3],
const long mesh[3],
const double *fc2,
PHPYCONST double(*svecs_fc2)[27][3],
const int *multi_fc2,
const long *multi_fc2,
PHPYCONST double (*positions_fc2)[3],
const size_t num_patom,
const size_t num_satom,
const long num_patom,
const long num_satom,
const double *masses_fc2,
const int *p2s_fc2,
const int *s2p_fc2,
const long *p2s_fc2,
const long *s2p_fc2,
const double unit_conversion_factor,
PHPYCONST double (*born)[3][3],
PHPYCONST double dielectric[3][3],
@ -67,7 +67,7 @@ void ph3py_get_phonons_at_gridpoints(double *frequencies,
const double nac_factor,
const double *dd_q0,
PHPYCONST double(*G_list)[3],
const size_t num_G_points,
const long num_G_points,
const double lambda,
const char uplo);
void ph3py_get_interaction(Darray *fc3_normal_squared,
@ -161,6 +161,28 @@ void ph3py_get_detailed_imag_self_energy_at_bands_with_g(
const char *g_zero,
const double temperature,
const double cutoff_frequency);
void ph3py_get_real_self_energy_at_bands(double *real_self_energy,
const Darray *fc3_normal_squared,
const int *band_indices,
const double *frequencies,
const size_t (*triplets)[3],
const int *triplet_weights,
const double epsilon,
const double temperature,
const double unit_conversion_factor,
const double cutoff_frequency);
void ph3py_get_real_self_energy_at_frequency_point(
double *real_self_energy,
const double frequency_point,
const Darray *fc3_normal_squared,
const int *band_indices,
const double *frequencies,
const size_t (*triplets)[3],
const int *triplet_weights,
const double epsilon,
const double temperature,
const double unit_conversion_factor,
const double cutoff_frequency);
void ph3py_get_collision_matrix(double *collision_matrix,
const Darray *fc3_normal_squared,
const double *frequencies,

39
c/phonoc_array.c
View File

@ -36,42 +36,3 @@
#include <numpy/arrayobject.h>
#include "phonoc_array.h"
#include "lapack_wrapper.h"
Iarray* convert_to_iarray(const PyArrayObject* npyary)
{
int i;
Iarray *ary;
ary = (Iarray*) malloc(sizeof(Iarray));
for (i = 0; i < PyArray_NDIM(npyary); i++) {
ary->dims[i] = PyArray_DIMS(npyary)[i];
}
ary->data = (int*)PyArray_DATA(npyary);
return ary;
}
Darray* convert_to_darray(const PyArrayObject* npyary)
{
int i;
Darray *ary;
ary = (Darray*) malloc(sizeof(Darray));
for (i = 0; i < PyArray_NDIM(npyary); i++) {
ary->dims[i] = PyArray_DIMS(npyary)[i];
}
ary->data = (double*)PyArray_DATA(npyary);
return ary;
}
Carray* convert_to_carray(const PyArrayObject* npyary)
{
int i;
Carray *ary;
ary = (Carray*) malloc(sizeof(Carray));
for (i = 0; i < PyArray_NDIM(npyary); i++) {
ary->dims[i] = PyArray_DIMS(npyary)[i];
}
ary->data = (lapack_complex_double*)PyArray_DATA(npyary);
return ary;
}

6
c/phonoc_array.h
View File

@ -35,8 +35,6 @@
#ifndef __phonoc_array_H__
#define __phonoc_array_H__
#include <Python.h>
#include <numpy/arrayobject.h>
#include "lapack_wrapper.h"
#define MAX_NUM_DIM 20
@ -57,8 +55,4 @@ typedef struct {
lapack_complex_double *data;
} Carray;
Iarray* convert_to_iarray(const PyArrayObject* npyary);
Darray* convert_to_darray(const PyArrayObject* npyary);
Carray* convert_to_carray(const PyArrayObject* npyary);
#endif

262
c/phonon.c
View File

@ -39,24 +39,24 @@
#include "phonon.h"
#include "lapack_wrapper.h"
static size_t collect_undone_grid_points(size_t *undone,
char *phonon_done,
const size_t num_grid_points,
const size_t *grid_points);
static long collect_undone_grid_points(long *undone,
char *phonon_done,
const long num_grid_points,
const long *grid_points);
static void get_undone_phonons(double *frequencies,
lapack_complex_double *eigenvectors,
const size_t *undone_grid_points,
const size_t num_undone_grid_points,
PHPYCONST int (*grid_address)[3],
const int mesh[3],
const long *undone_grid_points,
const long num_undone_grid_points,
PHPYCONST long (*grid_address)[3],
const long mesh[3],
const double *fc2,
PHPYCONST double(*svecs_fc2)[27][3],
const int *multi_fc2,
const size_t num_patom,
const size_t num_satom,
const long *multi_fc2,
const long num_patom,
const long num_satom,
const double *masses_fc2,
const int *p2s_fc2,
const int *s2p_fc2,
const long *p2s_fc2,
const long *s2p_fc2,
const double unit_conversion_factor,
PHPYCONST double (*born)[3][3],
PHPYCONST double dielectric[3][3],
@ -66,19 +66,19 @@ static void get_undone_phonons(double *frequencies,
const char uplo);
static void get_gonze_undone_phonons(double *frequencies,
lapack_complex_double *eigenvectors,
const size_t *undone_grid_points,
const size_t num_undone_grid_points,
PHPYCONST int (*grid_address)[3],
const int mesh[3],
const long *undone_grid_points,
const long num_undone_grid_points,
PHPYCONST long (*grid_address)[3],
const long mesh[3],
const double *fc2,
PHPYCONST double(*svecs_fc2)[27][3],
const int *multi_fc2,
const long *multi_fc2,
PHPYCONST double (*positions)[3],
const size_t num_patom,
const size_t num_satom,
const long num_patom,
const long num_satom,
const double *masses_fc2,
const int *p2s_fc2,
const int *s2p_fc2,
const long *p2s_fc2,
const long *s2p_fc2,
const double unit_conversion_factor,
PHPYCONST double (*born)[3][3],
PHPYCONST double dielectric[3][3],
@ -87,20 +87,20 @@ static void get_gonze_undone_phonons(double *frequencies,
const double nac_factor,
const double *dd_q0,
PHPYCONST double(*G_list)[3],
const size_t num_G_points,
const long num_G_points,
const double lambda,
const char uplo);
static void get_phonons(lapack_complex_double *eigvecs,
const double q[3],
const double *fc2,
const double *masses,
const int *p2s,
const int *s2p,
const int *multi,
const size_t num_patom,
const size_t num_satom,
const long *p2s,
const long *s2p,
const long *multi,
const long num_patom,
const long num_satom,
PHPYCONST double(*svecs)[27][3],
const int is_nac,
const long is_nac,
PHPYCONST double (*born)[3][3],
PHPYCONST double dielectric[3][3],
PHPYCONST double reciprocal_lattice[3][3],
@ -111,14 +111,14 @@ static void get_gonze_phonons(lapack_complex_double *eigvecs,
const double q[3],
const double *fc2,
const double *masses,
const int *p2s,
const int *s2p,
const int *multi,
const long *p2s,
const long *s2p,
const long *multi,
PHPYCONST double (*positions)[3],
const size_t num_patom,
const size_t num_satom,
const long num_patom,
const long num_satom,
PHPYCONST double(*svecs)[27][3],
const int is_nac,
const long is_nac,
PHPYCONST double (*born)[3][3],
PHPYCONST double dielectric[3][3],
PHPYCONST double reciprocal_lattice[3][3],
@ -126,56 +126,56 @@ static void get_gonze_phonons(lapack_complex_double *eigvecs,
const double nac_factor,
const double *dd_q0,
PHPYCONST double(*G_list)[3],
const size_t num_G_points,
const long num_G_points,
const double lambda);
static void
get_dynamical_matrix(lapack_complex_double *dynmat,
const double q[3],
const double *fc2,
const double *masses,
const int *p2s,
const int *s2p,
const int *multi,
const size_t num_patom,
const size_t num_satom,
const long *p2s,
const long *s2p,
const long *multi,
const long num_patom,
const long num_satom,
PHPYCONST double(*svecs)[27][3],
const int is_nac,
const long is_nac,
PHPYCONST double (*born)[3][3], /* Wang NAC unless NULL */
PHPYCONST double dielectric[3][3],
PHPYCONST double reciprocal_lattice[3][3],
const double *q_direction,
const double nac_factor);
static void get_charge_sum(double (*charge_sum)[3][3],
const size_t num_patom,
const size_t num_satom,
const long num_patom,
const long num_satom,
const double q[3],
PHPYCONST double (*born)[3][3],
PHPYCONST double dielectric[3][3],
PHPYCONST double reciprocal_lattice[3][3],
const double *q_direction,
const double nac_factor);
static int needs_nac(PHPYCONST double (*born)[3][3],
PHPYCONST int (*grid_address)[3],
const size_t gp,
const double *q_direction);
static long needs_nac(PHPYCONST double (*born)[3][3],
PHPYCONST long (*grid_address)[3],
const long gp,
const double *q_direction);
void
phn_get_phonons_at_gridpoints(double *frequencies,
lapack_complex_double *eigenvectors,
char *phonon_done,
const size_t num_phonons,
const size_t *grid_points,
const size_t num_grid_points,
PHPYCONST int (*grid_address)[3],
const int mesh[3],
const long num_phonons,
const long *grid_points,
const long num_grid_points,
PHPYCONST long (*grid_address)[3],
const long mesh[3],
const double *fc2,
PHPYCONST double(*svecs_fc2)[27][3],
const int *multi_fc2,
const size_t num_patom,
const size_t num_satom,
const long *multi_fc2,
const long num_patom,
const long num_satom,
const double *masses_fc2,
const int *p2s_fc2,
const int *s2p_fc2,
const long *p2s_fc2,
const long *s2p_fc2,
const double unit_conversion_factor,
PHPYCONST double (*born)[3][3],
PHPYCONST double dielectric[3][3],
@ -184,10 +184,10 @@ phn_get_phonons_at_gridpoints(double *frequencies,
const double nac_factor,
const char uplo)
{
size_t num_undone;
size_t *undone;
long num_undone;
long *undone;
undone = (size_t*)malloc(sizeof(size_t) * num_phonons);
undone = (long*)malloc(sizeof(long) * num_phonons);
num_undone = collect_undone_grid_points(undone,
phonon_done,
num_grid_points,
@ -223,20 +223,20 @@ void
phn_get_gonze_phonons_at_gridpoints(double *frequencies,
lapack_complex_double *eigenvectors,
char *phonon_done,
const size_t num_phonons,
const size_t *grid_points,
const size_t num_grid_points,
PHPYCONST int (*grid_address)[3],
const int mesh[3],
const long num_phonons,
const long *grid_points,
const long num_grid_points,
PHPYCONST long (*grid_address)[3],
const long mesh[3],
const double *fc2,
PHPYCONST double(*svecs_fc2)[27][3],
const int *multi_fc2,
const long *multi_fc2,
PHPYCONST double (*positions)[3],
const size_t num_patom,
const size_t num_satom,
const long num_patom,
const long num_satom,
const double *masses_fc2,
const int *p2s_fc2,
const int *s2p_fc2,
const long *p2s_fc2,
const long *s2p_fc2,
const double unit_conversion_factor,
PHPYCONST double (*born)[3][3],
PHPYCONST double dielectric[3][3],
@ -245,14 +245,14 @@ phn_get_gonze_phonons_at_gridpoints(double *frequencies,
const double nac_factor,
const double *dd_q0,
PHPYCONST double(*G_list)[3],
const size_t num_G_points,
const long num_G_points,
const double lambda,
const char uplo)
{
size_t num_undone;
size_t *undone;
long num_undone;
long *undone;
undone = (size_t*)malloc(sizeof(size_t) * num_phonons);
undone = (long*)malloc(sizeof(long) * num_phonons);
num_undone = collect_undone_grid_points(undone,
phonon_done,
num_grid_points,
@ -289,12 +289,12 @@ phn_get_gonze_phonons_at_gridpoints(double *frequencies,
undone = NULL;
}
static size_t collect_undone_grid_points(size_t *undone,
char *phonon_done,
const size_t num_grid_points,
const size_t *grid_points)
static long collect_undone_grid_points(long *undone,
char *phonon_done,
const long num_grid_points,
const long *grid_points)
{
size_t i, gp, num_undone;
long i, gp, num_undone;
num_undone = 0;
for (i = 0; i < num_grid_points; i++) {
@ -311,18 +311,18 @@ static size_t collect_undone_grid_points(size_t *undone,
static void get_undone_phonons(double *frequencies,
lapack_complex_double *eigenvectors,
const size_t *undone_grid_points,
const size_t num_undone_grid_points,
PHPYCONST int (*grid_address)[3],
const int mesh[3],
const long *undone_grid_points,
const long num_undone_grid_points,
PHPYCONST long (*grid_address)[3],
const long mesh[3],
const double *fc2,
PHPYCONST double(*svecs_fc2)[27][3],
const int *multi_fc2,
const size_t num_patom,
const size_t num_satom,
const long *multi_fc2,
const long num_patom,
const long num_satom,
const double *masses_fc2,
const int *p2s_fc2,
const int *s2p_fc2,
const long *p2s_fc2,
const long *s2p_fc2,
const double unit_conversion_factor,
PHPYCONST double (*born)[3][3],
PHPYCONST double dielectric[3][3],
@ -331,8 +331,8 @@ static void get_undone_phonons(double *frequencies,
const double nac_factor,
const char uplo)
{
size_t i, j, gp, num_band;
int is_nac, info;
long i, j, gp, num_band;
long is_nac, info;
double q[3];
double *freqs_tmp;
@ -389,19 +389,19 @@ static void get_undone_phonons(double *frequencies,
static void get_gonze_undone_phonons(double *frequencies,
lapack_complex_double *eigenvectors,
const size_t *undone_grid_points,
const size_t num_undone_grid_points,
PHPYCONST int (*grid_address)[3],
const int mesh[3],
const long *undone_grid_points,
const long num_undone_grid_points,
PHPYCONST long (*grid_address)[3],
const long mesh[3],
const double *fc2,
PHPYCONST double(*svecs_fc2)[27][3],
const int *multi_fc2,
const long *multi_fc2,
PHPYCONST double (*positions)[3],
const size_t num_patom,
const size_t num_satom,
const long num_patom,
const long num_satom,
const double *masses_fc2,
const int *p2s_fc2,
const int *s2p_fc2,
const long *p2s_fc2,
const long *s2p_fc2,
const double unit_conversion_factor,
PHPYCONST double (*born)[3][3],
PHPYCONST double dielectric[3][3],
@ -410,12 +410,12 @@ static void get_gonze_undone_phonons(double *frequencies,
const double nac_factor,
const double *dd_q0,
PHPYCONST double(*G_list)[3],
const size_t num_G_points,
const long num_G_points,
const double lambda,
const char uplo)
{
size_t i, j, gp, num_band;
int is_nac, info;
long i, j, gp, num_band;
long is_nac, info;
double q[3];
double *freqs_tmp;
@ -478,13 +478,13 @@ static void get_phonons(lapack_complex_double *eigvecs,
const double q[3],
const double *fc2,
const double *masses,
const int *p2s,
const int *s2p,
const int *multi,
const size_t num_patom,
const size_t num_satom,
const long *p2s,
const long *s2p,
const long *multi,
const long num_patom,
const long num_satom,
PHPYCONST double(*svecs)[27][3],
const int is_nac,
const long is_nac,
PHPYCONST double (*born)[3][3],
PHPYCONST double dielectric[3][3],
PHPYCONST double reciprocal_lattice[3][3],
@ -515,14 +515,14 @@ static void get_gonze_phonons(lapack_complex_double *eigvecs,
const double q[3],
const double *fc2,
const double *masses,
const int *p2s,
const int *s2p,
const int *multi,
const long *p2s,
const long *s2p,
const long *multi,
PHPYCONST double (*positions)[3],
const size_t num_patom,
const size_t num_satom,
const long num_patom,
const long num_satom,
PHPYCONST double(*svecs)[27][3],
const int is_nac,
const long is_nac,
PHPYCONST double (*born)[3][3],
PHPYCONST double dielectric[3][3],
PHPYCONST double reciprocal_lattice[3][3],
@ -530,10 +530,10 @@ static void get_gonze_phonons(lapack_complex_double *eigvecs,
const double nac_factor,
const double *dd_q0,
PHPYCONST double(*G_list)[3],
const size_t num_G_points,
const long num_G_points,
const double lambda)
{
size_t i, j, k, l, adrs, num_band;
long i, j, k, l, adrs, num_band;
double mm;
double q_cart[3];
double *q_dir_cart;
@ -619,13 +619,13 @@ get_dynamical_matrix(lapack_complex_double *dynmat,
const double q[3],
const double *fc2,
const double *masses,
const int *p2s,
const int *s2p,
const int *multi,
const size_t num_patom,
const size_t num_satom,
const long *p2s,
const long *s2p,
const long *multi,
const long num_patom,
const long num_satom,
PHPYCONST double(*svecs)[27][3],
const int is_nac,
const long is_nac,
PHPYCONST double (*born)[3][3], /* Wang NAC unless NULL */
PHPYCONST double dielectric[3][3],
PHPYCONST double reciprocal_lattice[3][3],
@ -669,8 +669,8 @@ get_dynamical_matrix(lapack_complex_double *dynmat,
}
static void get_charge_sum(double (*charge_sum)[3][3],
const size_t num_patom,
const size_t num_satom,
const long num_patom,
const long num_satom,
const double q[3],
PHPYCONST double (*born)[3][3],
PHPYCONST double dielectric[3][3],
@ -678,7 +678,7 @@ static void get_charge_sum(double (*charge_sum)[3][3],
const double *q_direction,
const double nac_factor)
{
size_t i, j;
long i, j;
double inv_dielectric_factor, dielectric_factor, tmp_val;
double q_cart[3];
@ -717,12 +717,12 @@ static void get_charge_sum(double (*charge_sum)[3][3],
born);
}
static int needs_nac(PHPYCONST double (*born)[3][3],
PHPYCONST int (*grid_address)[3],
const size_t gp,
const double *q_direction)
static long needs_nac(PHPYCONST double (*born)[3][3],
PHPYCONST long (*grid_address)[3],
const long gp,
const double *q_direction)
{
int is_nac;
long is_nac;
if (born) {
if (grid_address[gp][0] == 0 &&

42
c/phonon.h
View File

@ -42,19 +42,19 @@ void
phn_get_phonons_at_gridpoints(double *frequencies,
lapack_complex_double *eigenvectors,
char *phonon_done,
const size_t num_phonons,
const size_t *grid_points,
const size_t num_grid_points,
PHPYCONST int (*grid_address)[3],
const int mesh[3],
const long num_phonons,
const long *grid_points,
const long num_grid_points,
PHPYCONST long (*grid_address)[3],
const long mesh[3],
const double *fc2,
PHPYCONST double(*svecs_fc2)[27][3],
const int *multi_fc2,
const size_t num_patom,
const size_t num_satom,
const long *multi_fc2,
const long num_patom,
const long num_satom,
const double *masses_fc2,
const int *p2s_fc2,
const int *s2p_fc2,
const long *p2s_fc2,
const long *s2p_fc2,
const double unit_conversion_factor,
PHPYCONST double (*born)[3][3],
PHPYCONST double dielectric[3][3],
@ -66,20 +66,20 @@ void
phn_get_gonze_phonons_at_gridpoints(double *frequencies,
lapack_complex_double *eigenvectors,
char *phonon_done,
const size_t num_phonons,
const size_t *grid_points,
const size_t num_grid_points,
PHPYCONST int (*grid_address)[3],
const int mesh[3],
const long num_phonons,
const long *grid_points,
const long num_grid_points,
PHPYCONST long (*grid_address)[3],
const long mesh[3],
const double *fc2,
PHPYCONST double(*svecs_fc2)[27][3],
const int *multi_fc2,
const long *multi_fc2,
PHPYCONST double (*positions)[3],
const size_t num_patom,
const size_t num_satom,
const long num_patom,
const long num_satom,
const double *masses_fc2,
const int *p2s_fc2,
const int *s2p_fc2,
const long *p2s_fc2,
const long *s2p_fc2,
const double unit_conversion_factor,
PHPYCONST double (*born)[3][3],
PHPYCONST double dielectric[3][3],
@ -88,7 +88,7 @@ phn_get_gonze_phonons_at_gridpoints(double *frequencies,
const double nac_factor,
const double *dd_q0,
PHPYCONST double(*G_list)[3],
const size_t num_G_points,
const long num_G_points,
const double lambda,
const char uplo);
#endif

7
phono3py/api_phono3py.py
View File

@ -268,7 +268,12 @@ class Phono3py(object):
elif isinstance(sigmas, float) or isinstance(sigmas, int):
self._sigmas = [float(sigmas), ]
else:
self._sigmas = [float(s) for s in sigmas]
self._sigmas = []
for s in sigmas:
if isinstance(s, float) or isinstance(s, int):
self._sigmas.append(float(s))
elif s is None:
self._sigmas.append(None)
@property
def sigma_cutoff(self):

7
phono3py/other/isotope.py
View File

@ -263,7 +263,7 @@ class Isotope(object):
phono3c.integration_weights(
self._integration_weights,
freq_points,
thm.get_tetrahedra(),
np.array(thm.get_tetrahedra(), dtype='intc', order='C'),
self._mesh,
self._grid_points,
self._frequencies,
@ -275,11 +275,12 @@ class Isotope(object):
tfreqs = get_tetrahedra_frequencies(
gp,
self._mesh,
[1, self._mesh[0], self._mesh[0] * self._mesh[1]],
self._grid_address,
thm.get_tetrahedra(),
self._grid_points,
self._frequencies)
self._frequencies,
grid_order=[1, self._mesh[0], self._mesh[0] * self._mesh[1]],
lang='Py')
for bi, frequencies in enumerate(tfreqs):
thm.set_tetrahedra_omegas(frequencies)

16
phono3py/phonon/solver.py
View File

@ -75,24 +75,24 @@ def run_phonon_solver_c(dm,
Lambda = 0
fc = dm.force_constants
assert grid_points.dtype == 'uintp'
assert grid_points.flags.c_contiguous
# assert grid_points.dtype == 'int_'
# assert grid_points.flags.c_contiguous
fc_p2s, fc_s2p = _get_fc_elements_mapping(dm, fc)
phono3c.phonons_at_gridpoints(
frequencies,
eigenvectors,
phonon_done,
grid_points,
grid_address,
np.array(mesh, dtype='intc'),
np.array(grid_points, dtype='int_'),
np.array(grid_address, dtype='int_', order='C'),
np.array(mesh, dtype='int_'),
fc,
svecs,
multiplicity,
np.array(multiplicity, dtype='int_', order='C'),
positions,
masses,
fc_p2s,
fc_s2p,
np.array(fc_p2s, dtype='int_'),
np.array(fc_s2p, dtype='int_'),
frequency_conversion_factor,
born,
dielectric,

4
phono3py/phonon3/triplets.py
View File

@ -586,7 +586,7 @@ def _set_triplets_integration_weights_c(g,
phono3c.neighboring_grid_points(
neighboring_grid_points,
np.array(triplets_at_q[:, i], dtype='uintp').ravel(),
j * unique_vertices,
np.array(j * unique_vertices, dtype='intc', order='C'),
mesh,
grid_address,
bz_map)
@ -597,7 +597,7 @@ def _set_triplets_integration_weights_c(g,
g,
g_zero,
frequency_points, # f0
thm.get_tetrahedra(),
np.array(thm.get_tetrahedra(), dtype='intc', order='C'),
mesh,
triplets_at_q,
frequencies, # f1

14
test/phonon3/test_kappa_RTA.py
View File

@ -6,22 +6,22 @@ si_pbesol_kappa_RTA_iso = [96.92419, 96.92419, 96.92419, 0, 0, 0]
si_pbesol_kappa_RTA_with_sigmas_iso = [96.03248, 96.03248, 96.03248, 0, 0, 0]
def test_kappa_RTA(si_pbesol):
def test_kappa_RTA_si(si_pbesol):
kappa = _get_kappa(si_pbesol, [9, 9, 9]).ravel()
np.testing.assert_allclose(si_pbesol_kappa_RTA, kappa, atol=0.5)
def test_kappa_RTA_full_pp(si_pbesol):
def test_kappa_RTA_si_full_pp(si_pbesol):
kappa = _get_kappa(si_pbesol, [9, 9, 9], is_full_pp=True).ravel()
np.testing.assert_allclose(si_pbesol_kappa_RTA, kappa, atol=0.5)
def test_kappa_RTA_iso(si_pbesol):
def test_kappa_RTA_si_iso(si_pbesol):
kappa = _get_kappa(si_pbesol, [9, 9, 9], is_isotope=True).ravel()
np.testing.assert_allclose(si_pbesol_kappa_RTA_iso, kappa, atol=0.5)
def test_kappa_RTA_with_sigma(si_pbesol):
def test_kappa_RTA_si_with_sigma(si_pbesol):
si_pbesol.sigmas = [0.1, ]
kappa = _get_kappa(si_pbesol, [9, 9, 9]).ravel()
np.testing.assert_allclose(
@ -29,7 +29,7 @@ def test_kappa_RTA_with_sigma(si_pbesol):
si_pbesol.sigmas = None
def test_kappa_RTA_with_sigma_full_pp(si_pbesol):
def test_kappa_RTA_si_with_sigma_full_pp(si_pbesol):
si_pbesol.sigmas = [0.1, ]
kappa = _get_kappa(si_pbesol, [9, 9, 9], is_full_pp=True).ravel()
np.testing.assert_allclose(
@ -37,7 +37,7 @@ def test_kappa_RTA_with_sigma_full_pp(si_pbesol):
si_pbesol.sigmas = None
def test_kappa_RTA_with_sigma_iso(si_pbesol):
def test_kappa_RTA_si_with_sigma_iso(si_pbesol):
si_pbesol.sigmas = [0.1, ]
kappa = _get_kappa(si_pbesol, [9, 9, 9], is_isotope=True).ravel()
np.testing.assert_allclose(
@ -45,7 +45,7 @@ def test_kappa_RTA_with_sigma_iso(si_pbesol):
si_pbesol.sigmas = None
def test_kappa_RTA_compact_fc(si_pbesol_compact_fc):
def test_kappa_RTA_si_compact_fc(si_pbesol_compact_fc):
kappa = _get_kappa(si_pbesol_compact_fc, [9, 9, 9]).ravel()
np.testing.assert_allclose(si_pbesol_kappa_RTA, kappa, atol=0.5)