def MP2(mf, frozen=[], mo_coeff=None, mo_occ=None):
__doc__ = mp2.MP2.__doc__
from pyscf import scf
mf = scf.addons.convert_to_rhf(mf)
if hasattr(mf, 'with_df') and mf.with_df:
return dfmp2.MP2(mf, frozen, mo_coeff, mo_occ)
else:
return mp2.MP2(mf, frozen, mo_coeff, mo_occ)
def ccsd(self, t1=None, t2=None, eris=None, mbpt2=False):
'''Ground-state CCSD.
Kwargs:
mbpt2 : bool
Use one-shot MBPT2 approximation to CCSD.
'''
if mbpt2:
pt = mp2.MP2(self._scf, self.frozen, self.mo_coeff, self.mo_occ)
self.e_corr, self.t2 = pt.kernel(eris=eris)
nocc, nvir = self.t2.shape[1:3]
self.t1 = np.zeros((nocc, nvir))
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)
Grad = Gradients
# Inject to RMP2 class
mp2.MP2.Gradients = lib.class_as_method(Gradients)
if __name__ == '__main__':
from pyscf import gto
from pyscf import scf
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).run()
mp = mp2.MP2(mf).run()
g1 = Gradients(mp).kernel()
# O -0.0000000000 -0.0000000000 0.0089211366
# H 0.0000000000 0.0222745046 -0.0044605683
# H 0.0000000000 -0.0222745046 -0.0044605683
print(lib.finger(g1) - -0.035681171529705444)
mcs = mp.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)
tmp = numpy.einsum('mknl,kilj->minj', tminj, X)
emp2_f12-= numpy.einsum('mn,minj,minj', e_mn, tmp, tminj) * 2
emp2_f12+= numpy.einsum('mn,minj,nimj', e_mn, tmp, tminj)
return emp2_f12
if __name__ == '__main__':
from pyscf import scf
from pyscf import gto
mol = gto.Mole()
#mol.atom = [
# [8 , (0. , 0. , 0.)],
# [1 , (0. , -0.757 , 0.587)],
# [1 , (0. , 0.757 , 0.587)]]
mol.atom = 'Ne 0 0 0'
mol.basis = 'cc-pvdz'
mol.build()
mf = scf.RHF(mol)
print(mf.scf())
e = mp2.MP2(mf).kernel()[0]
auxmol = mol.copy()
#auxmol.basis = 'cc-pVDZ-F12-OptRI'
auxmol.basis = ('ccpvdz-fit', 'cc-pVDZ-F12-OptRI')
#auxmol.basis = 'cc-pVTZ'
auxmol.build(False, False)
print('MP2', e)
e+= energy_f12(mf, auxmol, 1.)
print('MP2-F12', e)
print('e_tot', e+mf.e_tot)
def MP2(mf, frozen=[], mo_coeff=None, mo_occ=None):
__doc__ = mp2.MP2.__doc__
if hasattr(mf, 'with_df'):
return dfmp2.MP2(mf, frozen, mo_coeff, mo_occ)
else:
return mp2.MP2(mf, frozen, mo_coeff, mo_occ)
def MP2(mf):
if hasattr(mf, 'with_df'):
return dfmp2.MP2(mf)
else:
return mp2.MP2(mf)