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_eeccsd_high_cost(self):
e, v = mycc.eeccsd(nroots=2)
self.assertAlmostEqual(e[0], 0.28114507364237717, 6)
self.assertAlmostEqual(e[1], 0.28114507364237717, 6)
myeom = eom_gccsd.EOMEE(mycc)
e, v = myeom.eeccsd(nroots=4)
self.assertAlmostEqual(e[0], 0.28114507364237717, 6)
self.assertAlmostEqual(e[1], 0.28114507364237717, 6)
self.assertAlmostEqual(e[2], 0.28114507364237717, 6)
self.assertAlmostEqual(e[3], 0.30819729785603989, 6)
def test_eomee_matvec(self):
numpy.random.seed(10)
r1 = numpy.random.random((nocc, nvir)) - .9
r2 = numpy.random.random((nocc, nocc, nvir, nvir)) - .9
r2 = r2 + r2.transpose(1, 0, 3, 2)
myeom = eom_gccsd.EOMEE(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),
-6433.8165603568596 - 630.53684527676432j, 9)
self.assertAlmostEqual(lib.finger(r2),
58591.683282553095 + 31543.960209750952j, 8)
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_eomee_diag(self):
vec = eom_gccsd.EOMEE(mycc1).get_diag()
self.assertAlmostEqual(lib.finger(vec),
1853.7201843910152 + 4488.8163311564713j, 9)
def eomee_method(self):
from pyscf.cc import eom_gccsd
return eom_gccsd.EOMEE(self)
def eeccsd(self, nroots=1, koopmans=False, guess=None, eris=None):
from pyscf.cc import eom_gccsd
return eom_gccsd.EOMEE(self).kernel(nroots, koopmans, guess, eris)
# KGCCSD
mycc = cc.KGCCSD(kmf)
ekgcc, t1, t2 = mycc.kernel()
# EOM-EE-KGCCSD
myeomee = eom_kgccsd.EOMEE(mycc)
eee, vee = myeomee.kernel(nroots=nroots_test)
# Supercell
scell = super_cell(cell, nmp)
# PBC Gamma-point RHF based on supercell
mf = scf.RHF(scell, exxdiv=None).density_fit()
erhf = mf.kernel()
# Molecular GCCSD
mf = scf.addons.convert_to_ghf(mf)
mycc = GCCSD(mf)
egcc, t1, t2 = mycc.kernel()
# Molecular EOM-GCCSD
myeomee = mol_eom_gccsd.EOMEE(mycc)
eee_mol, vee_mol = myeomee.kernel(nroots=nroots_test*np.product(nmp))
print("PBC KRHF Energy:", ekrhf)
print("PBC RHF Energy :", erhf)
print("PBC KGCCSD Energy :", ekgcc)
print("Mol GCCSD Energy per cell:", egcc / np.product(nmp))
print("PBC EOMEE roots:", eee)
print("Mol EOMEE roots:", eee_mol)
