def test_vector_to_amplitudes_eomsf(self):
eomsf = eom_uccsd.EOMEESpinFlip(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_spatial2spin_eomsf(self):
eomsf = eom_uccsd.EOMEESpinFlip(ucc0)
size = eomsf.vector_size()
v = numpy.random.random(size)
r1, r2 = eomsf.vector_to_amplitudes(v)
v1 = eom_uccsd.spin2spatial_eomsf(eom_uccsd.spatial2spin_eomsf(r1, orbspin), orbspin)
v2 = eom_uccsd.spin2spatial_eomsf(eom_uccsd.spatial2spin_eomsf(r2, orbspin), orbspin)
self.assertAlmostEqual(abs(r1[0]-v1[0]).max(), 0, 12)
self.assertAlmostEqual(abs(r1[1]-v1[1]).max(), 0, 12)
self.assertAlmostEqual(abs(r2[0]-v2[0]).max(), 0, 12)
self.assertAlmostEqual(abs(r2[1]-v2[1]).max(), 0, 12)
self.assertAlmostEqual(abs(r2[2]-v2[2]).max(), 0, 12)
self.assertAlmostEqual(abs(r2[3]-v2[3]).max(), 0, 12)
def test_ucc_eomsf_ccsd_matvec(self):
numpy.random.seed(10)
myeom = eom_uccsd.EOMEESpinFlip(ucc1)
vec = numpy.random.random(myeom.vector_size()) - .9
vec1 = eom_uccsd.eomsf_ccsd_matvec(myeom, vec)
self.assertAlmostEqual(lib.finger(vec1), -1655.5564756993756, 8)
r1, r2 = myeom.vector_to_amplitudes(vec)
gr1 = eom_uccsd.spatial2spin_eomsf(r1, orbspin)
gr2 = eom_uccsd.spatial2spin_eomsf(r2, orbspin)
gvec = eom_gccsd.amplitudes_to_vector_ee(gr1, gr2)
gcc1 = cc.addons.convert_to_gccsd(ucc1)
gee1 = eom_gccsd.EOMEE(gcc1)
vecref = eom_gccsd.eeccsd_matvec(gee1, gvec)
gr1, gr2 = gee1.vector_to_amplitudes(vecref)
v1, v2 = myeom.vector_to_amplitudes(vec1)
self.assertAlmostEqual(float(abs(gr1-eom_uccsd.spatial2spin_eomsf(v1, orbspin)).max()), 0, 9)
self.assertAlmostEqual(float(abs(gr2-eom_uccsd.spatial2spin_eomsf(v2, orbspin)).max()), 0, 9)
def test_ucc_eomsf_ccsd_matvec(self):
numpy.random.seed(10)
myeom = eom_uccsd.EOMEESpinFlip(ucc1)
vec = numpy.random.random(myeom.vector_size()) - .9
vec1 = eom_uccsd.eomsf_ccsd_matvec(myeom, vec)
self.assertAlmostEqual(lib.finger(vec1), -588.66159772500009, 8)
def eomsf_ccsd(self, nroots=1, koopmans=False, guess=None, eris=None):
from pyscf.cc import eom_uccsd
return eom_uccsd.EOMEESpinFlip(self).kernel(nroots, koopmans, guess,
eris)