def expectation(self, rho, c_am):
"""
Args:
rho: float or complex
current MO density.
c_am: float or complex
Transformation Matrix |AO><MO|
Returns:
mu: float or complex
dipole moment in |x y z| direction
"""
rhoAO = tdscf.transmat(rho,c_am,-1)
mol_dip = np.einsum('xij,ji->x', self.dip_ints, rhoAO)
if (np.any(self.dip0) != None):
mu = mol_dip - self.dip0
return mu
else:
mu = mol_dip.copy()
return mu
def expectation(self, rho, c_am):
"""
Args:
rho: float or complex
current MO density.
c_am: float or complex
Transformation Matrix |AO><MO|
Returns:
mu: float or complex
dipole moment in |x y z| direction
"""
rhoAO = tdscf.transmat(rho,c_am,-1)
mol_dip = np.einsum('xij,ji->x', self.dip_ints, rhoAO)
if (np.any(self.dip0) != None):
mu = mol_dip - self.dip0
return mu
else:
mu = mol_dip.copy()
return mu
def applyfield(self, a_mat, c_am, tnow):
"""
Args:
a_mat: float or complex
an MO matrix
c_am: float or complex
Transformation Matrix |AO><MO|
tnow: float
current time.
Returns:
a_mat_field: float or complex
an MO matrix with the field added
ison: bool
On whether field is on or off
"""
amp, ison = self.impulseamp(tnow)
mpol = self.pert_xyz * amp
if (ison):
a_mat_field = a_mat + 2.0*tdscf.transmat(\
np.einsum("kij,k->ij",self.dip_ints,mpol),c_am)
return a_mat_field, True
else:
a_mat_field = a_mat.copy()
return a_mat, False
def applyfield(self, a_mat, c_am, tnow):
"""
Args:
a_mat: float or complex
an MO matrix
c_am: float or complex
Transformation Matrix |AO><MO|
tnow: float
current time.
Returns:
a_mat_field: float or complex
an MO matrix with the field added
ison: bool
On whether field is on or off
"""
amp, ison = self.impulseamp(tnow)
mpol = self.pert_xyz * amp
if (ison):
a_mat_field = a_mat + 2.0*tdscf.transmat(\
np.einsum("kij,k->ij",self.dip_ints,mpol),c_am)
return a_mat_field, True
else:
a_mat_field = a_mat.copy()
return a_mat, False