return mat f = readMat(fn) s = readMat(sn) n = len(f) F = Fock(n) S = Overlap(n) F.setMatrix(f) S.setMatrix(s) # print F.getMatrix() print n MO = MolecularOrbitals(n) MO.compute(F, S) print MO.getOrbitalEnergies() D = Density(n) D.compute(None, False, None, 1, MO) PS = D.mul(S) print PS print PS.trace()
