def test_scs_build_ump2(self):
(eoa, eob), (eva,
evb), (xija_aa,
xija_ab), (xabi_aa, xabi_ab) = aux.ump2._parse_uhf(
self.uhf.e, self.eri[0], self.uhf.chempot)
_, _, (xija_bb, xija_ba), (xabi_bb, xabi_ba) = aux.ump2._parse_uhf(
self.uhf.e[::-1], self.eri[1][::-1], self.uhf.chempot[::-1])
nocca, noccb, nvira, nvirb = eoa.size, eob.size, eva.size, evb.size
oa, ob, va, vb = slice(None, nocca), slice(None, noccb), slice(
nocca, None), slice(noccb, None)
se_a = aux.build_ump2(self.uhf.e,
self.eri[0],
chempot=self.uhf.chempot,
wtol=0,
os_factor=1.2,
ss_factor=0.33)
se_b = aux.build_ump2(self.uhf.e[::-1],
self.eri[1][::-1],
chempot=self.uhf.chempot[::-1],
wtol=0,
os_factor=1.2,
ss_factor=0.33)
e_mp2_a = self.get_emp2(se_a.e_vir, se_a.v_vir, oa, 0)
e_mp2_a += self.get_emp2(se_b.e_vir, se_b.v_vir, ob, 1)
e_mp2_b = self.get_emp2(se_a.e_occ, se_a.v_occ, va, 0)
e_mp2_b += self.get_emp2(se_b.e_occ, se_b.v_occ, vb, 1)
self.assertAlmostEqual(self.e_mp2_scs, e_mp2_a, 8)
self.assertAlmostEqual(self.e_mp2_scs, e_mp2_b, 8)
def setUpClass(self):
import warnings
warnings.simplefilter('ignore', FutureWarning)
self.m = mol.Molecule(atoms='O 0 0 0; H 0 0 1; H 0 1 0',
basis='cc-pvdz')
self.rhf = hf.RHF(self.m).run()
self.uhf = hf.UHF(self.m).run()
self.gf = aux.Aux(self.rhf.e,
np.eye(self.rhf.nao),
chempot=self.rhf.chempot)
self.se = aux.build_rmp2(self.rhf.e,
self.rhf.eri_mo,
chempot=self.rhf.chempot)
self.gf_a = aux.Aux(self.uhf.e[0],
np.eye(self.uhf.nao),
chempot=self.uhf.chempot[0])
self.gf_b = aux.Aux(self.uhf.e[1],
np.eye(self.uhf.nao),
chempot=self.uhf.chempot[1])
self.se_a = aux.build_ump2(self.uhf.e,
self.uhf.eri_mo[0],
chempot=self.uhf.chempot)
self.se_b = aux.build_ump2(self.uhf.e[::-1],
self.uhf.eri_mo[1][::-1],
chempot=self.uhf.chempot[::-1])
self.e_rmp2 = -0.20905684700662164
self.e_ump2 = -0.20905685057662993
def build(self):
eri = self.eri
cpt_a, cpt_b = self.chempot
s = slice(None, None, -1)
sea = aux.build_ump2(self.hf.e,
self.eri[0],
chempot=cpt_a,
**self.options['_build'])
seb = aux.build_ump2(self.hf.e[s],
self.eri[1][s],
chempot=cpt_b,
**self.options['_build'])
self.se = (sea, seb)
log.write('naux (build,alpha) = %d\n' % self.naux[0], self.verbose)
log.write('naux (build,beta) = %d\n' % self.naux[1], self.verbose)
def setUpClass(self):
import warnings
warnings.simplefilter('ignore', FutureWarning)
self.m = mol.Molecule(atoms='O 0 0 0; H 0 0 1',
basis='cc-pvdz',
spin=1)
self.uhf = hf.UHF(self.m).run()
self.eri = self.uhf.eri_mo
self.se = (aux.build_ump2(self.uhf.e,
self.eri[0],
chempot=self.uhf.chempot,
wtol=0),
aux.build_ump2(self.uhf.e[::-1],
self.eri[1][::-1],
chempot=self.uhf.chempot[::-1],
wtol=0))
self.e_mp2 = -0.15197757655845123
self.e_mp2_scs = -0.1502359064727459
def setUpClass(self):
import warnings
warnings.simplefilter('ignore', FutureWarning)
self.m = mol.Molecule(atoms='O 0 0 0; H 0 0 1',
basis='cc-pvdz',
spin=1)
self.uhf = hf.UHF(self.m).run()
self.uhf_df = hf.UHF(self.m, with_df=True).run()
self.eri = self.uhf.eri_mo
self.eri_df = self.uhf_df.eri_mo
self.se = (aux.build_ump2(self.uhf_df.e,
util.einsum('qij,sqkl->sijkl',
self.eri_df[0], self.eri_df),
chempot=self.uhf_df.chempot,
wtol=0),
aux.build_ump2(self.uhf_df.e[::-1],
util.einsum('qij,sqkl->sijkl',
self.eri_df[1],
self.eri_df[::-1]),
chempot=self.uhf.chempot[::-1],
wtol=0))
self.e_mp2 = -0.15197757655845123
self.e_mp2_scs = -0.1502359064727459