def test_vector_to_amplitudes_eom_spin_keep(self):
eomsf = eom_uccsd.EOMEESpinKeep(ucc0)
size = eomsf.vector_size()
v = numpy.random.random(size)
r1, r2 = eomsf.vector_to_amplitudes(v)
v1 = eomsf.amplitudes_to_vector(r1, r2)
self.assertAlmostEqual(abs(v-v1).max(), 0, 12)
def test_ucc_eomee_ccsd_matvec(self):
numpy.random.seed(10)
r1 = [numpy.random.random((nocca,nvira))-.9,
numpy.random.random((noccb,nvirb))-.9]
r2 = [numpy.random.random((nocca,nocca,nvira,nvira))-.9,
numpy.random.random((nocca,noccb,nvira,nvirb))-.9,
numpy.random.random((noccb,noccb,nvirb,nvirb))-.9]
r2[0] = r2[0] - r2[0].transpose(1,0,2,3)
r2[0] = r2[0] - r2[0].transpose(0,1,3,2)
r2[2] = r2[2] - r2[2].transpose(1,0,2,3)
r2[2] = r2[2] - r2[2].transpose(0,1,3,2)
gcc1 = cc.addons.convert_to_gccsd(ucc1)
gr1 = gcc1.spatial2spin(r1)
gr2 = gcc1.spatial2spin(r2)
gee1 = eom_gccsd.EOMEE(gcc1)
gvec = eom_gccsd.amplitudes_to_vector_ee(gr1, gr2)
vecref = eom_gccsd.eeccsd_matvec(gee1, gvec)
vec = eom_uccsd.amplitudes_to_vector_ee(r1,r2)
uee1 = eom_uccsd.EOMEESpinKeep(ucc1)
vec1 = eom_uccsd.eomee_ccsd_matvec(uee1, vec)
uv = eom_uccsd.amplitudes_to_vector_ee(r1, r2)
gv = eom_gccsd.amplitudes_to_vector_ee(gr1, gr2)
r1, r2 = uee1.vector_to_amplitudes(uee1.matvec(uv))
gr1, gr2 = gee1.vector_to_amplitudes(gee1.matvec(gv))
r1, r2 = uee1.vector_to_amplitudes(vec1)
gr1, gr2 = gee1.vector_to_amplitudes(vecref)
self.assertAlmostEqual(float(abs(gr1-gcc1.spatial2spin(r1)).max()), 0, 9)
self.assertAlmostEqual(float(abs(gr2-gcc1.spatial2spin(r2)).max()), 0, 9)
self.assertAlmostEqual(lib.finger(vec1), 49.499911123484523, 9)
def test_ucc_eomee_init_guess(self):
uee = eom_uccsd.EOMEESpinKeep(ucc1)
diag = uee.get_diag()[0]
guess = uee.get_init_guess(nroots=1, koopmans=False, diag=diag)
self.assertAlmostEqual(lib.finger(guess[0]), -0.99525784369029358, 9)
guess = uee.get_init_guess(nroots=1, koopmans=True, diag=diag)
self.assertAlmostEqual(lib.finger(guess[0]), -0.84387013299273794, 9)
guess = uee.get_init_guess(nroots=4, koopmans=False, diag=diag)
self.assertAlmostEqual(lib.finger(guess), -0.98261980006133565, 9)
guess = uee.get_init_guess(nroots=4, koopmans=True, diag=diag)
self.assertAlmostEqual(lib.finger(guess), -0.38124032366955651, 9)
def eomee_ccsd(self, nroots=1, koopmans=False, guess=None, eris=None):
from pyscf.cc import eom_uccsd
return eom_uccsd.EOMEESpinKeep(self).kernel(nroots, koopmans, guess,
eris)
