def U_eV(self, T, *P):
"""Internal energy of one formula unit of solid, expressed in eV.
U = solid.U_eV(T)
Returns a matrix with the same dimensions as T
"""
U_func = get_potential_aims(self.phonons, 'U')
return (self.pbesol_energy_eV + U_func(T)) / self.fu_cell
def U_eV(self,T,*P):
"""Internal energy of one formula unit of solid, expressed in eV.
U = solid.U_eV(T)
Returns a matrix with the same dimensions as T
"""
U_func = get_potential_aims(self.phonons,'U')
return (self.pbesol_energy_eV + U_func(T))/self.fu_cell
def Cv_kB(self, T):
"""
Constant-volume heat capacity of one formula unit of solid, expressed in units
of the Boltzmann constant kB:
Cv = solid.Cv_kB(T)
T may be an array, in which case Cv will be an array of the same dimensions.
"""
Cv_func = get_potential_aims(self.phonons, 'Cv')
return Cv_func(T) / self.fu_cell
def Cv_kB(self,T):
"""
Constant-volume heat capacity of one formula unit of solid, expressed in units
of the Boltzmann constant kB:
Cv = solid.Cv_kB(T)
T may be an array, in which case Cv will be an array of the same dimensions.
"""
Cv_func = get_potential_aims(self.phonons,'Cv')
return Cv_func(T)/self.fu_cell
def mu_eV(self, T, P):
"""
Free energy of one formula unit of solid, expressed in eV
mu = solid.mu_eV(T,P)
T, P may be orthogonal 2D arrays of length m and n, populated in one row/column:
in this case H is an m x n matrix.
T, P may instead be equal-length non-orthogonal 1D arrays, in which case H is a vector
of H values corresponding to T,P pairs.
Other T, P arrays may result in undefined behaviour.
"""
TS_func = get_potential_aims(self.phonons, 'TS')
H = self.H_eV(T, P)
return H - TS_func(T) / self.fu_cell
def mu_eV(self,T,P):
"""
Free energy of one formula unit of solid, expressed in eV
mu = solid.mu_eV(T,P)
T, P may be orthogonal 2D arrays of length m and n, populated in one row/column:
in this case H is an m x n matrix.
T, P may instead be equal-length non-orthogonal 1D arrays, in which case H is a vector
of H values corresponding to T,P pairs.
Other T, P arrays may result in undefined behaviour.
"""
TS_func = get_potential_aims(self.phonons,'TS')
H = self.H_eV(T,P)
return H - TS_func(T)/self.fu_cell
def H_eV(self,T,P):
"""
Enthalpy of one formula unit of solid, expressed in eV
H = solid.H_eV(T,P)
T, P may be orthogonal 2D arrays of length m and n, populated in one row/column:
in this case H is an m x n matrix.
T, P may instead be equal-length non-orthogonal 1D arrays, in which case H is a vector
of H values corresponding to T,P pairs.
Other T, P arrays may result in undefined behaviour.
"""
U_func = get_potential_aims(self.phonons,'U')
PV = P * self.volume * 1E-30 * constants.physical_constants['joule-electron volt relationship'][0] / constants.N_A
return ((self.pbesol_energy_eV + U_func(T)) + PV)/self.fu_cell
def H_eV(self, T, P):
"""
Enthalpy of one formula unit of solid, expressed in eV
H = solid.H_eV(T,P)
T, P may be orthogonal 2D arrays of length m and n, populated in one row/column:
in this case H is an m x n matrix.
T, P may instead be equal-length non-orthogonal 1D arrays, in which case H is a vector
of H values corresponding to T,P pairs.
Other T, P arrays may result in undefined behaviour.
"""
U_func = get_potential_aims(self.phonons, 'U')
PV = P * self.volume * 1E-30 * constants.physical_constants[
'joule-electron volt relationship'][0] / constants.N_A
return ((self.pbesol_energy_eV + U_func(T)) + PV) / self.fu_cell