def __init__(self,mol,mints):
self.docc = get_docc(mol)
self.nbf = get_nbf(mints)
self.conv = get_conv()
self.maxiter = get_maxiter()
self.rhf = RHF(mol,mints)
self.E_scf = self.rhf.get_energy()
self.e = self.rhf.e
self.G = self.rhf.G
self.C = self.rhf.C
def __init__(self,mol,mints):
"""
initialize rhf class
takes objects:
1. mol: a psi4 molecule, get_active_molecule()
2. mints: molecular integrals from libmints in psi4
"""
self.docc = get_docc(mol)
self.nbf = get_nbf(mints)
self.conv = get_conv()
self.maxiter = get_maxiter()
self.S = np.matrix(mints.ao_overlap() )
self.X = np.matrix(la.funm(self.S,lambda x : x**(-0.5)))
self.T = np.matrix(mints.ao_kinetic() )
self.V = np.matrix(mints.ao_potential() )
self.H = self.T+self.V
self.G = np.array(mints.ao_eri() ).swapaxes(1,2)
self.D = np.zeros((self.nbf,self.nbf))
self.Vnu = mol.nuclear_repulsion_energy()
self.E = 0
