def test_df_eomee_ccsd_matvec_singlet(self): numpy.random.seed(10) r1 = numpy.random.random((no, nv)) - .9 r2 = numpy.random.random((no, no, nv, nv)) - .9 r2 = r2 + r2.transpose(1, 0, 3, 2) myeom = eom_rccsd.EOMEESinglet(mycc1) vec = myeom.amplitudes_to_vector(r1, r2) imds = myeom.make_imds(eris1) vec1 = myeom.matvec(vec, imds) r1, r2 = myeom.vector_to_amplitudes(vec1) self.assertAlmostEqual(lib.finger(r1), -11001.96269563921, 8) self.assertAlmostEqual(lib.finger(r2), 10145.408880409095, 8)
def test_eomee_ccsd_matvec_singlet3(self): numpy.random.seed(10) r1 = numpy.random.random((no, nv)) - .9 r2 = numpy.random.random((no, no, nv, nv)) - .9 r2 = r2 + r2.transpose(1, 0, 3, 2) myeom = eom_rccsd.EOMEESinglet(mycc31) vec = myeom.amplitudes_to_vector(r1, r2) imds = myeom.make_imds(eris31) vec1 = myeom.matvec(vec, imds) r1, r2 = myeom.vector_to_amplitudes(vec1) self.assertAlmostEqual(lib.finger(r1), -112883.3791497977, 8) self.assertAlmostEqual(lib.finger(r2), -268199.3475813322, 8)
ekrcc, t1, t2 = mycc.kernel() # EOM-EE-KRCCSD myeomee = eom_krccsd.EOMEESinglet(mycc) eee, vee = myeomee.kernel(nroots=nroots_test) # Supercell scell = super_cell(cell, nmp) # Gamma-point RHF based on supercell mf = scf.RHF(scell, exxdiv=None).density_fit() erhf = mf.kernel() # Molecular RCCSD mycc = RCCSD(mf) ercc, t1, t2 = mycc.kernel() # Molecular EOM-RCCSD myeomee = mol_eom_rccsd.EOMEESinglet(mycc) eee_mol, vee_mol = myeomee.kernel(nroots=nroots_test * np.prod(nmp)) eee = np.sort(np.hstack(eee[:])) eee_mol = np.array(eee_mol) print("PBC KRHF Energy:", ekrhf) print("PBC RHF Energy :", erhf) print("PBC KRCCSD Energy :", ekrcc) print("Mol RCCSD Energy per cell:", ercc / np.prod(nmp)) print("PBC EOM-EE-KRCCSD roots:", repr(eee)) print("Mol EOM-EE-RCCSD roots:", repr(eee_mol))