def trans(c): if c.shape[1] == 0: return c else: csc = reduce(numpy.dot, (c.T, ovlp, mo_coeff)) fock = numpy.dot(csc * mo_energy, csc.T) e, u = scipy.linalg.eigh(fock) return dmet_cas.symmetrize(mol, e, numpy.dot(c, u), ovlp, log)
def trans(c): if c.shape[1] == 0: return c else: csc = reduce(numpy.dot, (c.T, ovlp, mo_coeff)) fock = numpy.dot(csc*mo_energy, csc.T) e, u = scipy.linalg.eigh(fock) return dmet_cas.symmetrize(mol, e, numpy.dot(c, u), ovlp, log)