def CISD(mf, frozen=0, mo_coeff=None, mo_occ=None):
from pyscf import lib
from pyscf import scf
if isinstance(mf, scf.uhf.UHF):
return ucisd.UCISD(mf, frozen, mo_coeff, mo_occ)
elif isinstance(mf, scf.rohf.ROHF):
lib.logger.warn(
mf, 'RCISD method does not support ROHF method. ROHF object '
'is converted to UHF object and UCISD method is called.')
mf = scf.addons.convert_to_uhf(mf)
return ucisd.UCISD(mf, frozen, mo_coeff, mo_occ)
else:
return cisd.CISD(mf, frozen, mo_coeff, mo_occ)
cisd.CISD.Gradients = lib.class_as_method(Gradients)
if __name__ == '__main__':
from pyscf import gto
from pyscf import scf
from pyscf import ao2mo
from pyscf import grad
mol = gto.M(atom=[["O", (0., 0., 0.)], [1, (0., -0.757, 0.587)],
[1, (0., 0.757, 0.587)]],
basis='631g')
mf = scf.RHF(mol)
ehf = mf.scf()
myci = cisd.CISD(mf)
myci.kernel()
g1 = myci.Gradients().kernel()
# O 0.0000000000 -0.0000000000 0.0065498854
# H -0.0000000000 0.0208760610 -0.0032749427
# H -0.0000000000 -0.0208760610 -0.0032749427
print(lib.finger(g1) - -0.032562200777204092)
mcs = myci.as_scanner()
mol.set_geom_([["O", (0., 0., 0.001)], [1, (0., -0.757, 0.587)],
[1, (0., 0.757, 0.587)]])
e1 = mcs(mol)
mol.set_geom_([["O", (0., 0., -0.001)], [1, (0., -0.757, 0.587)],
[1, (0., 0.757, 0.587)]])
e2 = mcs(mol)
print(g1[0, 2] - (e1 - e2) / 0.002 * lib.param.BOHR)
def CISD(mf, frozen=[], mo_coeff=None, mo_occ=None):
from pyscf import scf
if isinstance(mf, (scf.uhf.UHF, scf.rohf.ROHF)):
raise NotImplementedError('RO-CISD, UCISD are not available in this pyscf version')
return cisd.CISD(mf, frozen, mo_coeff, mo_occ)