def UCASSCF(mf_or_mol, ncas, nelecas, ncore=None, frozen=None):
from pyscf import gto
from pyscf import scf
if isinstance(mf_or_mol, gto.Mole):
mf = scf.UHF(mf_or_mol)
else:
mf = mf_or_mol
if not isinstance(mf, scf.uhf.UHF):
mf = scf.addons.convert_to_uhf(mf, remove_df=True)
mc = umc1step.UCASSCF(mf, ncas, nelecas, ncore, frozen)
return mc
['O', (0., 0., 0.)],
['H', (0., -0.757, 0.587)],
['H', (0., 0.757, 0.587)],
]
mol.basis = {
'H': 'sto-3g',
'O': 'sto-3g',
}
mol.charge = 1
mol.spin = 1
mol.build()
m = scf.UHF(mol)
ehf = m.scf()
mc = umc1step.UCASSCF(m, 4, 4)
mc.verbose = 4
mo = m.mo_coeff
eris0 = _ERIS(mc, mo, 'incore')
eris1 = _ERIS(mc, mo, 'outcore')
print('jkcpp', numpy.allclose(eris1.jkcpp, eris0.jkcpp))
print('jkcPP', numpy.allclose(eris1.jkcPP, eris0.jkcPP))
print('jC_pp', numpy.allclose(eris1.jC_pp, eris0.jC_pp))
print('jc_PP', numpy.allclose(eris1.jc_PP, eris0.jc_PP))
print('aapp ', numpy.allclose(eris1.aapp, eris0.aapp))
print('aaPP ', numpy.allclose(eris1.aaPP, eris0.aaPP))
print('AApp ', numpy.allclose(eris1.AApp, eris0.AApp))
print('AAPP ', numpy.allclose(eris1.AAPP, eris0.AAPP))
print('appa ', numpy.allclose(eris1.appa, eris0.appa))
print('apPA ', numpy.allclose(eris1.apPA, eris0.apPA))