def UMP2(mf, frozen=0, mo_coeff=None, mo_occ=None):
__doc__ = ump2.UMP2.__doc__
from pyscf.soscf import newton_ah
if isinstance(mf, newton_ah._CIAH_SOSCF) or not isinstance(mf, scf.uhf.UHF):
mf = mf.to_uhf()
if getattr(mf, 'with_df', None):
#raise NotImplementedError('DF-UMP2')
return ump2.UMP2(mf, frozen, mo_coeff, mo_occ)
else:
return ump2.UMP2(mf, frozen, mo_coeff, mo_occ)
def UMP2(mf, frozen=0, mo_coeff=None, mo_occ=None):
__doc__ = ump2.UMP2.__doc__
from pyscf.soscf import newton_ah
if isinstance(mf,
newton_ah._CIAH_SOSCF) or not isinstance(mf, scf.uhf.UHF):
mf = scf.addons.convert_to_uhf(mf)
if hasattr(mf, 'with_df') and mf.with_df:
raise NotImplementedError('DF-UMP2')
else:
return ump2.UMP2(mf, frozen, mo_coeff, mo_occ)
def ccsd(self, t1=None, t2=None, eris=None, mbpt2=False):
'''Ground-state unrestricted (U)CCSD.
Kwargs:
mbpt2 : bool
Use one-shot MBPT2 approximation to CCSD.
'''
if mbpt2:
pt = ump2.UMP2(self._scf, self.frozen, self.mo_coeff, self.mo_occ)
self.e_corr, self.t2 = pt.kernel(eris=eris)
t2ab = self.t2[1]
nocca, noccb, nvira, nvirb = t2ab.shape
self.t1 = (np.zeros((nocca, nvira)), np.zeros((noccb, nvirb)))
return self.e_corr, self.t1, self.t2
if eris is None: eris = self.ao2mo(self.mo_coeff)
return ccsd.CCSD.ccsd(self, t1, t2, eris)
if __name__ == '__main__':
from pyscf import gto
from pyscf import scf
from pyscf.mp import mp2
mol = gto.M(
atom = [
["O" , (0. , 0. , 0.)],
[1 , (0. ,-0.757 , 0.587)],
[1 , (0. , 0.757 , 0.587)]],
basis = '631g',
spin = 2,
)
mf = scf.UHF(mol).run()
mp = ump2.UMP2(mf).run()
g1 = Gradients(mp).kernel()
# O 0.0000000000 -0.0000000000 0.1436990190
# H -0.0000000000 0.1097329294 -0.0718495095
# H -0.0000000000 -0.1097329294 -0.0718495095
print(lib.finger(g1) - -0.22418090721297307)
print('-----------------------------------')
mol = gto.M(
atom = [
["O" , (0. , 0. , 0.)],
[1 , (0. ,-0.757 , 0.587)],
[1 , (0. , 0.757 , 0.587)]],
basis = '631g',
spin = 2,
)
