def _run_c(self, q, q_direction=None):
import phonopy._phonopy as phonoc
num_patom = len(self._p2s_map)
ddm_real = np.zeros((3, num_patom * 3, num_patom * 3), dtype='double')
ddm_imag = np.zeros((3, num_patom * 3, num_patom * 3), dtype='double')
mass = self._pcell.get_masses()
fc = self._force_constants
vectors = self._smallest_vectors
multiplicity = self._multiplicity
if self._dynmat.is_nac():
born = self._dynmat.get_born_effective_charges()
dielectric = self._dynmat.get_dielectric_constant()
nac_factor = self._dynmat.get_nac_factor()
if q_direction is None:
q_dir = None
else:
q_dir = np.array(q_direction, dtype='double', order='C')
else:
born = None
dielectric = None
nac_factor = 0
q_dir = None
phonoc.derivative_dynmat(
ddm_real, ddm_imag, fc, np.array(q, dtype='double'),
np.array(self._pcell.get_cell().T, dtype='double',
order='C'), vectors, multiplicity, mass, self._s2p_map,
self._p2s_map, nac_factor, born, dielectric, q_dir)
self._ddm = np.array([
ddm_real[i] + ddm_real[i].T + 1j * (ddm_imag[i] - ddm_imag[i].T)
for i in range(3)
]) / 2
def _run_c(self, q, q_direction=None):
import phonopy._phonopy as phonoc
num_patom = len(self._p2s_map)
fc = self._force_constants
ddm = np.zeros(
(3, num_patom * 3, num_patom * 3),
dtype=("c%d" % (np.dtype("double").itemsize * 2)),
)
if self._dynmat.is_nac():
born = self._dynmat.born
dielectric = self._dynmat.dielectric_constant
nac_factor = self._dynmat.nac_factor
if q_direction is None:
q_dir = None
else:
q_dir = np.array(q_direction, dtype="double", order="C")
else:
born = None
dielectric = None
nac_factor = 0
q_dir = None
if fc.shape[0] == fc.shape[1]: # full fc
phonoc.derivative_dynmat(
ddm.view(dtype="double"),
fc,
np.array(q, dtype="double"),
np.array(self._pcell.cell.T, dtype="double", order="C"),
self._svecs,
self._multi,
self._pcell.masses,
self._s2p_map,
self._p2s_map,
nac_factor,
born,
dielectric,
q_dir,
)
else:
phonoc.derivative_dynmat(
ddm.view(dtype="double"),
fc,
np.array(q, dtype="double"),
np.array(self._pcell.cell.T, dtype="double", order="C"),
self._svecs,
self._multi,
self._pcell.masses,
self._s2pp_map,
np.arange(len(self._p2s_map), dtype="int_"),
nac_factor,
born,
dielectric,
q_dir,
)
self._ddm = ddm
def _run_c(self, q, q_direction=None):
import phonopy._phonopy as phonoc
num_patom = len(self._p2s_map)
mass = self._pcell.get_masses()
fc = self._force_constants
itemsize = self._force_constants.itemsize
ddm = np.zeros((3, num_patom * 3, num_patom * 3),
dtype=("c%d" % (itemsize * 2)))
vectors = self._smallest_vectors
multiplicity = self._multiplicity
if self._dynmat.is_nac():
born = self._dynmat.get_born_effective_charges()
dielectric = self._dynmat.get_dielectric_constant()
nac_factor = self._dynmat.get_nac_factor()
if q_direction is None:
q_dir = None
else:
q_dir = np.array(q_direction, dtype='double', order='C')
else:
born = None
dielectric = None
nac_factor = 0
q_dir = None
if fc.shape[0] == fc.shape[1]: # full fc
phonoc.derivative_dynmat(ddm.view(dtype='double'),
fc,
np.array(q, dtype='double'),
np.array(self._pcell.get_cell().T,
dtype='double', order='C'),
vectors,
multiplicity,
mass,
self._s2p_map,
self._p2s_map,
nac_factor,
born,
dielectric,
q_dir)
else:
phonoc.derivative_dynmat(ddm.view(dtype='double'),
fc,
np.array(q, dtype='double'),
np.array(self._pcell.get_cell().T,
dtype='double', order='C'),
vectors,
multiplicity,
mass,
self._s2pp_map,
np.arange(len(self._p2s_map),
dtype='intc'),
nac_factor,
born,
dielectric,
q_dir)
self._ddm = ddm
def _run_c(self, q, q_direction=None):
import phonopy._phonopy as phonoc
num_patom = len(self._p2s_map)
ddm_real = np.zeros((3, num_patom * 3, num_patom * 3), dtype='double')
ddm_imag = np.zeros((3, num_patom * 3, num_patom * 3), dtype='double')
mass = self._pcell.get_masses()
fc = self._force_constants
vectors = self._smallest_vectors
multiplicity = self._multiplicity
if self._dynmat.is_nac():
born = self._dynmat.get_born_effective_charges()
dielectric = self._dynmat.get_dielectric_constant()
nac_factor = self._dynmat.get_nac_factor()
if q_direction is None:
q_dir = None
else:
q_dir = np.array(q_direction, dtype='double', order='C')
else:
born = None
dielectric = None
nac_factor = 0
q_dir = None
phonoc.derivative_dynmat(ddm_real,
ddm_imag,
fc,
np.array(q, dtype='double'),
np.array(self._pcell.get_cell().T,
dtype='double', order='C'),
vectors,
multiplicity,
mass,
self._s2p_map,
self._p2s_map,
nac_factor,
born,
dielectric,
q_dir)
self._ddm = np.array([ddm_real[i] + ddm_real[i].T +
1j * (ddm_imag[i] - ddm_imag[i].T)
for i in range(3)]) / 2
