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))