def UCASSCF(mf, ncas, nelecas, **kwargs):
from pyscf import scf
if isinstance(mf, scf.uhf.UHF):
mc = mc1step_uhf.CASSCF(mf, ncas, nelecas, **kwargs)
else:
raise RuntimeError('First argument needs to be UHF object')
return mc
['H', (0., -0., -1.)],
['H', (1., -0.5, 0.)],
['H', (0., 1., 1.)],
]
mol.basis = {
'H': 'sto-3g',
'O': '6-31g',
}
mol.charge = 1
mol.spin = 1
mol.build()
m = scf.UHF(mol)
ehf = m.scf()
emc = kernel(mc1step_uhf.CASSCF(m, 4, (2, 1)), m.mo_coeff, verbose=4)[1]
print(ehf, emc, emc - ehf)
print(emc - -2.9782774463926618)
mol.atom = [
['O', (0., 0., 0.)],
['H', (0., -0.757, 0.587)],
['H', (0., 0.757, 0.587)],
]
mol.basis = {
'H': 'cc-pvdz',
'O': 'cc-pvdz',
}
mol.charge = 1
mol.spin = 1
mol.build()
['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 = mc1step_uhf.CASSCF(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))