def run_tetrahedron_method_dos(mesh,
frequency_points,
frequencies,
grid_address,
grid_mapping_table,
relative_grid_address,
coef=None): # for each grid point
try:
import phonopy._phonopy as phonoc
except ImportError:
import sys
print("Phonopy C-extension has to be built properly.")
sys.exit(1)
if coef is None:
_coef = np.ones((frequencies.shape[0], 1, frequencies.shape[1]),
dtype='double')
else:
_coef = np.array(coef, dtype='double', order='C')
arr_shape = frequencies.shape + (len(frequency_points), _coef.shape[1])
dos = np.zeros(arr_shape, dtype=np.float64)
phonoc.tetrahedron_method_dos(dos, mesh, frequency_points, frequencies,
_coef, grid_address, grid_mapping_table,
relative_grid_address)
if coef is None:
return dos[:, :, :, 0].sum(axis=0).sum(axis=0) / np.prod(mesh)
else:
return dos.sum(axis=0).sum(axis=0) / np.prod(mesh)
def run_tetrahedron_method_dos(mesh,
frequency_points,
frequencies,
grid_address,
grid_mapping_table,
relative_grid_address,
coef=None): # for each grid point
try:
import phonopy._phonopy as phonoc
except ImportError:
import sys
print("Phonopy C-extension has to be built properly.")
sys.exit(1)
if coef is None:
_coef = np.ones((frequencies.shape[0], 1, frequencies.shape[1]),
dtype='double')
else:
_coef = np.array(coef, dtype='double', order='C')
arr_shape = frequencies.shape + (len(frequency_points), _coef.shape[1])
dos = np.zeros(arr_shape, dtype='double')
phonoc.tetrahedron_method_dos(dos,
mesh,
frequency_points,
frequencies,
_coef,
grid_address,
grid_mapping_table,
relative_grid_address)
if coef is None:
return dos[:,:,:,0].sum(axis=0).sum(axis=0) / np.prod(mesh)
else:
return dos.sum(axis=0).sum(axis=0) / np.prod(mesh)
def run_tetrahedron_method_dos(
mesh,
frequency_points,
frequencies,
grid_address,
grid_mapping_table,
relative_grid_address,
coef=None,
):
"""Return (P)DOS calculated by tetrahedron method in C."""
try:
import phonopy._phonopy as phonoc
except ImportError:
import sys
print("Phonopy C-extension has to be built properly.")
sys.exit(1)
if coef is None:
_coef = np.ones((frequencies.shape[0], 1, frequencies.shape[1]), dtype="double")
else:
_coef = np.array(coef, dtype="double", order="C")
arr_shape = frequencies.shape + (len(frequency_points), _coef.shape[1])
dos = np.zeros(arr_shape, dtype="double")
phonoc.tetrahedron_method_dos(
dos,
np.array(mesh, dtype="int_"),
frequency_points,
frequencies,
_coef,
np.array(grid_address, dtype="int_", order="C"),
np.array(grid_mapping_table, dtype="int_", order="C"),
relative_grid_address,
)
if coef is None:
return dos[:, :, :, 0].sum(axis=0).sum(axis=0) / np.prod(mesh)
else:
return dos.sum(axis=0).sum(axis=0) / np.prod(mesh)