def test_rccsd_t_vs_gccsd_t(self):
'''Test rccsd(t) vs gccsd(t) with k-points.'''
from pyscf.pbc.scf.addons import convert_to_ghf
kmf = copy.copy(rand_kmf)
mat_veff = kmf.get_veff().round(4)
mat_hcore = kmf.get_hcore().round(4)
kmf.get_veff = lambda *x: mat_veff
kmf.get_hcore = lambda *x: mat_hcore
rand_cc = pbcc.KRCCSD(kmf)
eris = rand_cc.ao2mo(kmf.mo_coeff)
eris.mo_energy = [eris.fock[k].diagonal() for k in range(rand_cc.nkpts)]
t1, t2 = rand_t1_t2(kmf, rand_cc)
rand_cc.t1, rand_cc.t2, rand_cc.eris = t1, t2, eris
energy_t = kccsd_t_rhf.kernel(rand_cc, eris=eris)
gkmf = convert_to_ghf(rand_kmf)
# Round to make this insensitive to small changes between PySCF versions
mat_veff = gkmf.get_veff().round(4)
mat_hcore = gkmf.get_hcore().round(4)
gkmf.get_veff = lambda *x: mat_veff
gkmf.get_hcore = lambda *x: mat_hcore
from pyscf.pbc.cc import kccsd_t
rand_gcc = pbcc.KGCCSD(gkmf)
eris = rand_gcc.ao2mo(rand_gcc.mo_coeff)
eris.mo_energy = [eris.fock[k].diagonal() for k in range(rand_cc.nkpts)]
gt1 = rand_gcc.spatial2spin(t1)
gt2 = rand_gcc.spatial2spin(t2)
rand_gcc.t1, rand_gcc.t2, rand_gcc.eris = gt1, gt2, eris
genergy_t = kccsd_t.kernel(rand_gcc, eris=eris)
self.assertAlmostEqual(energy_t, -65.5365125645066, 6)
self.assertAlmostEqual(energy_t, genergy_t, 8)
def test_t3p2_imds_complex_against_so_frozen(self):
'''Test t3[2] implementation against spin-orbital implmentation with frozen orbitals.'''
from pyscf.pbc.scf.addons import convert_to_ghf
kmf = copy.copy(rand_kmf2)
# Round to make this insensitive to small changes between PySCF versions
mat_veff = kmf.get_veff().round(4)
mat_hcore = kmf.get_hcore().round(4)
kmf.get_veff = lambda *x: mat_veff
kmf.get_hcore = lambda *x: mat_hcore
rand_cc = pbcc.kccsd_rhf.RCCSD(kmf, frozen=1)
eris = rand_cc.ao2mo(kmf.mo_coeff)
eris.mo_energy = [
eris.fock[k].diagonal() for k in range(rand_cc.nkpts)
]
t1, t2 = rand_t1_t2(kmf, rand_cc)
rand_cc.t1, rand_cc.t2, rand_cc.eris = t1, t2, eris
e, pt1, pt2, Wmcik, Wacek = kintermediates_rhf.get_t3p2_imds(
rand_cc, t1, t2)
self.assertAlmostEqual(lib.finger(e), -328.44609187669454, 6)
self.assertAlmostEqual(lib.finger(pt1),
(-64.29455737653288 + 94.36604246905883j), 6)
self.assertAlmostEqual(lib.finger(pt2),
(-24.663592135920723 + 36.00181963359046j), 6)
self.assertAlmostEqual(lib.finger(Wmcik),
(6.692675632408793 + 6.926864923969868j), 6)
self.assertAlmostEqual(lib.finger(Wacek),
(24.78958393361647 - 15.627512899715132j), 6)
gkmf = convert_to_ghf(rand_kmf2)
# Round to make this insensitive to small changes between PySCF versions
mat_veff = gkmf.get_veff().round(4)
mat_hcore = gkmf.get_hcore().round(4)
gkmf.get_veff = lambda *x: mat_veff
gkmf.get_hcore = lambda *x: mat_hcore
rand_gcc = pbcc.KGCCSD(gkmf, frozen=2)
eris = rand_gcc.ao2mo(rand_gcc.mo_coeff)
eris.mo_energy = [
eris.fock[k].diagonal() for k in range(rand_gcc.nkpts)
]
gt1 = rand_gcc.spatial2spin(t1)
gt2 = rand_gcc.spatial2spin(t2)
rand_gcc.t1, rand_gcc.t2, rand_gcc.eris = gt1, gt2, eris
ge, gpt1, gpt2, gWmcik, gWacek = kintermediates.get_t3p2_imds_slow(
rand_gcc, gt1, gt2)
self.assertAlmostEqual(lib.finger(ge), lib.finger(e), 8)
self.assertAlmostEqual(lib.finger(gpt1[:, ::2, ::2]), lib.finger(pt1),
8)
self.assertAlmostEqual(lib.finger(gpt2[:, :, :, ::2, 1::2, ::2, 1::2]),
lib.finger(pt2), 8)
self.assertAlmostEqual(
lib.finger(gWmcik[:, :, :, ::2, 1::2, ::2, 1::2]),
lib.finger(Wmcik), 8)
self.assertAlmostEqual(
lib.finger(gWacek[:, :, :, ::2, 1::2, ::2, 1::2]),
lib.finger(Wacek), 8)
def test_t3p2_imds_complex_against_so(self):
'''Test t3[2] implementation against spin-orbital implmentation.'''
from pyscf.pbc.scf.addons import convert_to_ghf
kmf = copy.copy(rand_kmf2)
# Round to make this insensitive to small changes between PySCF versions
mat_veff = kmf.get_veff().round(4)
mat_hcore = kmf.get_hcore().round(4)
kmf.get_veff = lambda *x: mat_veff
kmf.get_hcore = lambda *x: mat_hcore
rand_cc = pbcc.kccsd_rhf.RCCSD(kmf)
eris = rand_cc.ao2mo(kmf.mo_coeff)
eris.mo_energy = [
eris.fock[k].diagonal() for k in range(rand_cc.nkpts)
]
t1, t2 = rand_t1_t2(kmf, rand_cc)
rand_cc.t1, rand_cc.t2, rand_cc.eris = t1, t2, eris
e, pt1, pt2, Wmcik, Wacek = kintermediates_rhf.get_t3p2_imds(
rand_cc, t1, t2)
self.assertAlmostEqual(lib.finger(e), 3867.812511518491, 6)
self.assertAlmostEqual(lib.finger(pt1),
(179.0050003787795 + 521.7529255474592j), 6)
self.assertAlmostEqual(lib.finger(pt2),
(361.4902731606503 + 1079.5387279755082j), 6)
self.assertAlmostEqual(lib.finger(Wmcik),
(34.9811459194098 - 86.93467379996585j), 6)
self.assertAlmostEqual(lib.finger(Wacek),
(183.86684834783233 + 179.66583663669644j), 6)
gkmf = convert_to_ghf(rand_kmf2)
# Round to make this insensitive to small changes between PySCF versions
mat_veff = gkmf.get_veff().round(4)
mat_hcore = gkmf.get_hcore().round(4)
gkmf.get_veff = lambda *x: mat_veff
gkmf.get_hcore = lambda *x: mat_hcore
rand_gcc = pbcc.KGCCSD(gkmf)
eris = rand_gcc.ao2mo(rand_gcc.mo_coeff)
eris.mo_energy = [
eris.fock[k].diagonal() for k in range(rand_gcc.nkpts)
]
gt1 = rand_gcc.spatial2spin(t1)
gt2 = rand_gcc.spatial2spin(t2)
rand_gcc.t1, rand_gcc.t2, rand_gcc.eris = gt1, gt2, eris
ge, gpt1, gpt2, gWmcik, gWacek = kintermediates.get_t3p2_imds_slow(
rand_gcc, gt1, gt2)
self.assertAlmostEqual(lib.finger(ge), lib.finger(e), 8)
self.assertAlmostEqual(lib.finger(gpt1[:, ::2, ::2]), lib.finger(pt1),
8)
self.assertAlmostEqual(lib.finger(gpt2[:, :, :, ::2, 1::2, ::2, 1::2]),
lib.finger(pt2), 8)
self.assertAlmostEqual(
lib.finger(gWmcik[:, :, :, ::2, 1::2, ::2, 1::2]),
lib.finger(Wmcik), 8)
self.assertAlmostEqual(
lib.finger(gWacek[:, :, :, ::2, 1::2, ::2, 1::2]),
lib.finger(Wacek), 8)
def to_ghf(self, mf):
'''Convert the input mean-field object to a GHF/GKS object'''
return addons.convert_to_ghf(mf)
def convert_from_(self, mf):
'''Convert given mean-field object to RHF/ROHF'''
addons.convert_to_ghf(mf, self)
return self
def to_ghf(self, mf):
'''Convert the input mean-field object to a GHF/GKS object'''
return addons.convert_to_ghf(mf)
def convert_from_(self, mf):
'''Convert given mean-field object to RHF/ROHF'''
addons.convert_to_ghf(mf, self)
return self
