def _set_c_nac_dynamical_matrix(self, q_red, q, factor):
import phonopy._phonopy as phonoc
fc = self._bare_force_constants.copy()
vectors = self._smallest_vectors
mass = self._pcell.get_masses()
multiplicity = self._multiplicity
size_prim = len(mass)
size_super = fc.shape[0]
dynamical_matrix_real = np.zeros((size_prim * 3, size_prim * 3),
dtype='double')
dynamical_matrix_image = np.zeros_like(dynamical_matrix_real)
phonoc.nac_dynamical_matrix(dynamical_matrix_real,
dynamical_matrix_image,
fc,
np.array(q_red, dtype='double'),
vectors,
multiplicity,
mass,
self._s2p_map,
self._p2s_map,
np.array(q, dtype='double'),
self._born,
factor)
dm = dynamical_matrix_real + dynamical_matrix_image * 1j
self._dynamical_matrix = (dm + dm.conj().transpose()) / 2
def _run_c_Wang_dynamical_matrix(self, q_red, q, factor):
import phonopy._phonopy as phonoc
fc = self._force_constants
vectors = self._smallest_vectors
mass = self._pcell.masses
multiplicity = self._multiplicity
size_prim = len(mass)
dm = np.zeros((size_prim * 3, size_prim * 3),
dtype=self._dtype_complex)
if fc.shape[0] == fc.shape[1]: # full fc
phonoc.nac_dynamical_matrix(dm.view(dtype='double'), fc,
np.array(q_red, dtype='double'),
vectors, multiplicity, mass,
self._s2p_map, self._p2s_map,
np.array(q, dtype='double'),
self._born, factor)
else:
phonoc.nac_dynamical_matrix(
dm.view(dtype='double'), fc, np.array(q_red, dtype='double'),
vectors, multiplicity, mass, self._s2pp_map,
np.arange(len(self._p2s_map), dtype='intc'),
np.array(q, dtype='double'), self._born, factor)
self._dynamical_matrix = dm
def _set_c_nac_dynamical_matrix(self, q_red, q, factor):
import phonopy._phonopy as phonoc
fc = self._bare_force_constants.copy()
vectors = self._smallest_vectors
mass = self._pcell.get_masses()
multiplicity = self._multiplicity
size_prim = len(mass)
itemsize = self._force_constants.itemsize
dm = np.zeros((size_prim * 3, size_prim * 3),
dtype=("c%d" % (itemsize * 2)))
phonoc.nac_dynamical_matrix(dm.view(dtype='double'), fc,
np.array(q_red, dtype='double'), vectors,
multiplicity, mass,
self._s2p_map, self._p2s_map,
np.array(q, dtype='double'), self._born,
factor)
self._dynamical_matrix = dm
def _set_c_Wang_dynamical_matrix(self, q_red, q, factor):
import phonopy._phonopy as phonoc
fc = self._force_constants
vectors = self._smallest_vectors
mass = self._pcell.get_masses()
multiplicity = self._multiplicity
size_prim = len(mass)
itemsize = fc.itemsize
dm = np.zeros((size_prim * 3, size_prim * 3),
dtype=("c%d" % (itemsize * 2)))
if fc.shape[0] == fc.shape[1]: # full fc
phonoc.nac_dynamical_matrix(dm.view(dtype='double'),
fc,
np.array(q_red, dtype='double'),
vectors,
multiplicity,
mass,
self._s2p_map,
self._p2s_map,
np.array(q, dtype='double'),
self._born,
factor)
else:
phonoc.nac_dynamical_matrix(dm.view(dtype='double'),
fc,
np.array(q_red, dtype='double'),
vectors,
multiplicity,
mass,
self._s2pp_map,
np.arange(len(self._p2s_map),
dtype='intc'),
np.array(q, dtype='double'),
self._born,
factor)
self._dynamical_matrix = dm
def _set_c_nac_dynamical_matrix(self, q_red, q, factor):
import phonopy._phonopy as phonoc
fc = self._bare_force_constants.copy()
vectors = self._smallest_vectors
mass = self._pcell.get_masses()
multiplicity = self._multiplicity
size_prim = len(mass)
itemsize = self._force_constants.itemsize
dm = np.zeros((size_prim * 3, size_prim * 3),
dtype=("c%d" % (itemsize * 2)))
phonoc.nac_dynamical_matrix(dm.view(dtype='double'),
fc,
np.array(q_red, dtype='double'),
vectors,
multiplicity,
mass,
self._s2p_map,
self._p2s_map,
np.array(q, dtype='double'),
self._born,
factor)
self._dynamical_matrix = dm
