def _run_c_thermal_properties(self):
import phonopy._phonopy as phonoc
props = np.zeros((len(self._temperatures), 3),
dtype='double',
order='C')
phonoc.thermal_properties(props, self._temperatures, self._frequencies,
self._weights)
fe = props[:, 0] * EvTokJmol + self._zero_point_energy
entropy = props[:, 1] * EvTokJmol * 1000
cv = props[:, 2] * EvTokJmol * 1000
self._thermal_properties = [self._temperatures, fe, entropy, cv]
def _run_c_thermal_properties(self):
import phonopy._phonopy as phonoc
props = np.zeros((len(self._temperatures), 3),
dtype='double', order='C')
phonoc.thermal_properties(props,
self._temperatures,
self._frequencies,
self._weights)
fe = props[:, 0] * EvTokJmol + self._zero_point_energy
entropy = props[:, 1] * EvTokJmol * 1000
cv = props[:, 2] * EvTokJmol * 1000
self._thermal_properties = [self._temperatures, fe, entropy, cv]
def _get_c_thermal_properties(self, t):
import phonopy._phonopy as phonoc
if t > 0:
return phonoc.thermal_properties(t, self._frequencies, self._weights)
else:
return (0.0, 0.0, 0.0)
def _get_c_thermal_properties(self, t):
import phonopy._phonopy as phonoc
if t > 0:
return phonoc.thermal_properties(t, self._frequencies,
self._weights)
else:
return (0.0, 0.0, 0.0)
def get_c_thermal_properties(self):
import phonopy._phonopy as phonoc
if self.temperature > 0:
return phonoc.thermal_properties(self.temperature,
self.eigenvalues, self.weights,
self.factor * Constants.THzToEv,
self.cutoff_eigenvalue)
else:
return (0.0, 0.0, 0.0)
def get_c_thermal_properties(self):
import phonopy._phonopy as phonoc
if self.temperature > 0:
return phonoc.thermal_properties( self.temperature,
self.eigenvalues,
self.weights,
self.factor * Constants.THzToEv,
self.cutoff_eigenvalue )
else:
return (0.0, 0.0, 0.0)
def _run_c_thermal_properties(self):
import phonopy._phonopy as phonoc
props = np.zeros((len(self._temperatures), 3),
dtype='double',
order='C')
phonoc.thermal_properties(props, self._temperatures, self._frequencies,
self._weights, self._cutoff_frequency)
# for f, w in zip(self._frequencies, self._weights):
# phonoc.thermal_properties(
# props,
# self._temperatures,
# np.array(f, dtype='double', order='C')[None, :],
# np.array([w], dtype='intc'),
# cutoff_frequency)
props /= np.sum(self._weights)
fe = props[:, 0] * EvTokJmol + self._zero_point_energy
entropy = props[:, 1] * EvTokJmol * 1000
cv = props[:, 2] * EvTokJmol * 1000
self._thermal_properties = [self._temperatures, fe, entropy, cv]
def _run_c_thermal_properties(self):
import phonopy._phonopy as phonoc
props = np.zeros((len(self._temperatures), 3),
dtype='double', order='C')
phonoc.thermal_properties(props,
self._temperatures,
self._frequencies,
self._weights,
self._cutoff_frequency)
# for f, w in zip(self._frequencies, self._weights):
# phonoc.thermal_properties(
# props,
# self._temperatures,
# np.array(f, dtype='double', order='C')[None, :],
# np.array([w], dtype='intc'),
# cutoff_frequency)
props /= np.sum(self._weights)
fe = props[:, 0] * EvTokJmol + self._zero_point_energy
entropy = props[:, 1] * EvTokJmol * 1000
cv = props[:, 2] * EvTokJmol * 1000
self._thermal_properties = [self._temperatures, fe, entropy, cv]
