def __init__(self, scfwfn, mints):
nocc = scfwfn.nalpha() + scfwfn.nbeta()
dim = mints.basisset().nbf() * 2
Vnu = psi4.get_active_molecule().nuclear_repulsion_energy()
indx = Index(dim, 'pqrsPQRS')
indx.add_index_range(0, nocc, 'ijkl')
indx.add_index_range(nocc, dim, 'abcd')
# grab integrals and project out symmetry
C1 = mints.petite_list().sotoao() # Sym -> C1 projection matrix
Fa = psi4.Matrix(dim / 2, dim / 2)
Fb = psi4.Matrix(dim / 2, dim / 2)
Fa.remove_symmetry(scfwfn.Fa(), C1)
Fb.remove_symmetry(scfwfn.Fb(), C1)
Sa = mints.ao_overlap()
Ta = mints.ao_kinetic()
Va = mints.ao_potential()
Ga = mints.ao_eri()
# build and diagonalize spin-orbital Fock matrix
F = block_matrix_ab(Fa, Fb)
S = block_matrix_aa(Sa)
s, U = la.eigh(S)
U = np.matrix(U)
x = 1. / np.sqrt(s).real
X = U * np.diag(x) * U.T
tF = X * F * X
e, tC = la.eigh(tF)
C = X * tC
# compute integrals
H = block_matrix_aa(Ta) + block_matrix_aa(Va)
G = block_4darray(Ga).swapaxes(1,
2) # < mu nu | rh si >, phys. notation
self.nocc, self.dim, self.Vnu, self.indx = nocc, dim, Vnu, indx
self.e, self.C, self.S, self.H, self.G, self.F = e, C, S, H, G, F
def __init__(self, dim, nocc): indx = Index(dim, 'pqr') indx.add_index_range( 0, nocc, 'ijk') indx.add_index_range(nocc, dim, 'abc') self.indx, self.no, self.nv = indx, nocc, dim - nocc