class PhonopyGruneisen:
def __init__(self,
phonon,
phonon_plus,
phonon_minus):
self._phonon = phonon
self._phonon_plus = phonon_plus
self._phonon_minus = phonon_minus
self._mesh = None
self._band_structure = None
def set_mesh(self,
mesh,
shift=None,
is_gamma_center=False):
self._mesh = GruneisenMesh(self._phonon,
self._phonon_plus,
self._phonon_minus,
mesh,
shift=shift,
is_gamma_center=is_gamma_center)
def write_yaml_mesh(self):
self._mesh.write_yaml()
def plot_mesh(self,
cutoff_frequency=None,
color_scheme=None,
marker='o',
markersize=None):
return self._mesh.plot(cutoff_frequency=cutoff_frequency,
color_scheme=color_scheme,
marker=marker,
markersize=markersize)
def set_band_structure(self,
paths,
num_points):
self._band_structure = GruneisenBand(self._phonon,
self._phonon_plus,
self._phonon_minus,
paths,
num_points)
def write_yaml_band_structure(self):
self._band_structure.write_yaml()
def plot_band_structure(self,
epsilon=1e-4,
color_scheme=None):
return self._band_structure.plot(epsilon=epsilon,
color_scheme=color_scheme)
def set_band_structure(self,
paths,
num_points):
self._band_structure = GruneisenBand(self._phonon,
self._phonon_plus,
self._phonon_minus,
paths,
num_points)
class PhonopyGruneisen:
def __init__(self, phonon, phonon_plus, phonon_minus):
self._phonon = phonon
self._phonon_plus = phonon_plus
self._phonon_minus = phonon_minus
self._mesh = None
self._band_structure = None
def set_mesh(self, mesh, grid_shift=None, is_gamma_center=False):
self._mesh = GruneisenMesh(self._phonon,
self._phonon_plus,
self._phonon_minus,
mesh,
grid_shift=grid_shift,
is_gamma_center=is_gamma_center)
def write_yaml_mesh(self):
self._mesh.write_yaml()
def plot_mesh(self,
cutoff_frequency=None,
color_scheme=None,
marker='o',
markersize=None):
return self._mesh.plot(cutoff_frequency=cutoff_frequency,
color_scheme=color_scheme,
marker=marker,
markersize=markersize)
def set_band_structure(self, paths, num_points):
self._band_structure = GruneisenBand(self._phonon, self._phonon_plus,
self._phonon_minus, paths,
num_points)
def write_yaml_band_structure(self):
self._band_structure.write_yaml()
def plot_band_structure(self, epsilon=1e-4, color_scheme=None):
return self._band_structure.plot(epsilon=epsilon,
color_scheme=color_scheme)
class PhonopyGruneisen:
def __init__(self,
phonon,
phonon_plus,
phonon_minus):
self._phonon = phonon
self._phonon_plus = phonon_plus
self._phonon_minus = phonon_minus
self._mesh = None
self._band_structure = None
self._thermal_properties = None
def get_phonon(self):
return self._phonon
def set_mesh(self,
mesh,
shift=None,
is_time_reversal=True,
is_gamma_center=False,
is_mesh_symmetry=True):
for phonon in (self._phonon, self._phonon_plus, self._phonon_minus):
if phonon.get_dynamical_matrix() is None:
print "Warning: Dynamical matrix has not yet built."
return False
self._mesh = GruneisenMesh(self._phonon,
self._phonon_plus,
self._phonon_minus,
mesh,
shift=shift,
is_time_reversal=is_time_reversal,
is_gamma_center=is_gamma_center,
is_mesh_symmetry=is_mesh_symmetry)
return True
def get_mesh(self):
return self._mesh
def write_yaml_mesh(self):
self._mesh.write_yaml()
def write_hdf5_mesh(self):
self._mesh.write_hdf5()
def plot_mesh(self,
cutoff_frequency=None,
color_scheme=None,
marker='o',
markersize=None):
return self._mesh.plot(cutoff_frequency=cutoff_frequency,
color_scheme=color_scheme,
marker=marker,
markersize=markersize)
def set_band_structure(self,
paths,
num_points):
self._band_structure = GruneisenBand(self._phonon,
self._phonon_plus,
self._phonon_minus,
paths,
num_points)
def get_band_structure(self):
return self._band_structure
def write_yaml_band_structure(self):
self._band_structure.write_yaml()
def plot_band_structure(self,
epsilon=1e-4,
color_scheme=None):
return self._band_structure.plot(epsilon=epsilon,
color_scheme=color_scheme)
def set_thermal_properties(self,
volumes,
t_step=2,
t_max=2004,
t_min=0,
cutoff_frequency=None):
self._thermal_properties = GruneisenThermalProperties(
self._mesh,
volumes,
t_step=t_step,
t_max=t_max,
t_min=t_min,
cutoff_frequency=cutoff_frequency)
def get_thermal_properties(self):
return self._thermal_properties
def write_yaml_thermal_properties(self, filename='thermal_properties'):
self._thermal_properties.write_yaml(filename=filename)
def set_band_structure(self, paths, num_points):
self._band_structure = GruneisenBand(self._phonon, self._phonon_plus,
self._phonon_minus, paths,
num_points)
class PhonopyGruneisen:
def __init__(self, phonon, phonon_plus, phonon_minus):
self._phonon = phonon
self._phonon_plus = phonon_plus
self._phonon_minus = phonon_minus
self._mesh = None
self._band_structure = None
self._thermal_properties = None
def get_phonon(self):
return self._phonon
def set_mesh(self,
mesh,
shift=None,
is_time_reversal=True,
is_gamma_center=False,
is_mesh_symmetry=True):
for phonon in (self._phonon, self._phonon_plus, self._phonon_minus):
if phonon.get_dynamical_matrix() is None:
print("Warning: Dynamical matrix has not yet built.")
return False
self._mesh = GruneisenMesh(self._phonon,
self._phonon_plus,
self._phonon_minus,
mesh,
shift=shift,
is_time_reversal=is_time_reversal,
is_gamma_center=is_gamma_center,
is_mesh_symmetry=is_mesh_symmetry)
return True
def get_mesh(self):
return self._mesh
def write_yaml_mesh(self):
self._mesh.write_yaml()
def write_hdf5_mesh(self):
self._mesh.write_hdf5()
def plot_mesh(self,
cutoff_frequency=None,
color_scheme=None,
marker='o',
markersize=None):
return self._mesh.plot(cutoff_frequency=cutoff_frequency,
color_scheme=color_scheme,
marker=marker,
markersize=markersize)
def set_band_structure(self, paths, num_points):
self._band_structure = GruneisenBand(self._phonon, self._phonon_plus,
self._phonon_minus, paths,
num_points)
def get_band_structure(self):
return self._band_structure
def write_yaml_band_structure(self):
self._band_structure.write_yaml()
def plot_band_structure(self, epsilon=1e-4, color_scheme=None):
return self._band_structure.plot(epsilon=epsilon,
color_scheme=color_scheme)
def set_thermal_properties(self,
volumes,
t_step=2,
t_max=2004,
t_min=0,
cutoff_frequency=None):
self._thermal_properties = GruneisenThermalProperties(
self._mesh,
volumes,
t_step=t_step,
t_max=t_max,
t_min=t_min,
cutoff_frequency=cutoff_frequency)
def get_thermal_properties(self):
return self._thermal_properties
def write_yaml_thermal_properties(self, filename='thermal_properties'):
self._thermal_properties.write_yaml(filename=filename)
