def testLiH_OEP_AN(self):
do_oep_an = True
lih_hf = SCF(lih,method="HF")
lih_hf.iterate()
ints = lih_hf.S,lih_hf.h,lih_hf.ERI
E_exx,orbe_exx,orbs_exx = oep_hf_an(lih,lih_hf.solver.orbs,
bfs=lih_hf.basis_set.get(),
integrals=ints)
self.assertAlmostEqual(E_exx,-7.981282,4)
def testLiH_OEP_AN(self):
do_oep_an = True
lih_hf = SCF(lih, method="HF")
lih_hf.iterate()
ints = lih_hf.S, lih_hf.h, lih_hf.ERI
E_exx, orbe_exx, orbs_exx = oep_hf_an(lih,
lih_hf.solver.orbs,
bfs=lih_hf.basis_set.get(),
integrals=ints)
self.assertAlmostEqual(E_exx, -7.981282, 4)
def main(**opts):
do_oep_an = opts.get('do_oep_an',True)
mol = Molecule('LiH',[(1,(0,0,1.5)),(3,(0,0,-1.5))],units = 'Bohr')
bfs = getbasis(mol)
S,h,Ints = getints(bfs,mol)
E_hf,orbe_hf,orbs_hf = rhf(mol,bfs=bfs,integrals=(S,h,Ints),
DoAveraging=True)
if do_oep_an:
E_exx,orbe_exx,orbs_exx = oep_hf_an(mol,orbs_hf,bfs=bfs,
integrals=(S,h,Ints))
else:
E_exx,orbe_exx,orbs_exx = oep_hf(mol,orbs_hf,bfs=bfs,
integrals=(S,h,Ints))
return E_exx
def main(**opts):
do_oep_an = opts.get('do_oep_an', True)
mol = Molecule('LiH', [(1, (0, 0, 1.5)), (3, (0, 0, -1.5))], units='Bohr')
bfs = getbasis(mol)
S, h, Ints = getints(bfs, mol)
E_hf, orbe_hf, orbs_hf = rhf(mol,
bfs=bfs,
integrals=(S, h, Ints),
DoAveraging=True)
if do_oep_an:
E_exx, orbe_exx, orbs_exx = oep_hf_an(mol,
orbs_hf,
bfs=bfs,
integrals=(S, h, Ints))
else:
E_exx, orbe_exx, orbs_exx = oep_hf(mol,
orbs_hf,
bfs=bfs,
integrals=(S, h, Ints))
return E_exx