def test_ucc_eomee_ccsd_matvec(self):
numpy.random.seed(10)
r1 = numpy.random.random((no, nv)) - .9
r2 = numpy.random.random((no, no, nv, nv)) - .9
r1 = cc.addons.spin2spatial(r1, orbspin)
r2 = cc.addons.spin2spatial(r2, orbspin)
vec = eom_uccsd.amplitudes_to_vector_ee(r1, r2)
vec1 = eom_uccsd.eomee_ccsd_matvec(eom_uccsd.EOMEE(ucc1), vec)
self.assertAlmostEqual(lib.finger(vec1), 275.11801889278121, 9)
def test_ucc_eomee_ccsd_diag(self): # FIXME: compare to EOMEE-GCCSD diag
vec1, vec2 = eom_uccsd.EOMEE(ucc1).get_diag()
self.assertAlmostEqual(lib.finger(vec1), 62.767648620751018, 9)
self.assertAlmostEqual(lib.finger(vec2), 156.2976365433517, 9)
def test_ucc_eomee_ccsd_diag(self):
vec1, vec2 = eom_uccsd.EOMEE(ucc1).get_diag()
self.assertAlmostEqual(lib.finger(vec1), -36.776800901625307, 9)
self.assertAlmostEqual(lib.finger(vec2), 106.70096636265369, 9)
def eomee_method(self):
from pyscf.cc import eom_uccsd
return eom_uccsd.EOMEE(self)
def eeccsd(self, nroots=1, koopmans=False, guess=None, eris=None):
from pyscf.cc import eom_uccsd
return eom_uccsd.EOMEE(self).kernel(nroots, koopmans, guess, eris)