def ao2mo(self, mo_coeff=None):
if mo_coeff is None: mo_coeff = self.mo_coeff
# nmo = mo[0].shape[1]
# ncore = self.ncore
# ncas = self.ncas
# nocc = (ncas + ncore[0], ncas + ncore[1])
# eriaa = pyscf.ao2mo.incore.full(self._scf._eri, mo[0])
# eriab = pyscf.ao2mo.incore.general(self._scf._eri, (mo[0],mo[0],mo[1],mo[1]))
# eribb = pyscf.ao2mo.incore.full(self._scf._eri, mo[1])
# eriaa = pyscf.ao2mo.restore(1, eriaa, nmo)
# eriab = pyscf.ao2mo.restore(1, eriab, nmo)
# eribb = pyscf.ao2mo.restore(1, eribb, nmo)
# eris = lambda:None
# eris.jkcpp = numpy.einsum('iipq->ipq', eriaa[:ncore[0],:ncore[0],:,:]) \
# - numpy.einsum('ipqi->ipq', eriaa[:ncore[0],:,:,:ncore[0]])
# eris.jkcPP = numpy.einsum('iipq->ipq', eribb[:ncore[1],:ncore[1],:,:]) \
# - numpy.einsum('ipqi->ipq', eribb[:ncore[1],:,:,:ncore[1]])
# eris.jC_pp = numpy.einsum('pqii->pq', eriab[:,:,:ncore[1],:ncore[1]])
# eris.jc_PP = numpy.einsum('iipq->pq', eriab[:ncore[0],:ncore[0],:,:])
# eris.aapp = numpy.copy(eriaa[ncore[0]:nocc[0],ncore[0]:nocc[0],:,:])
# eris.aaPP = numpy.copy(eriab[ncore[0]:nocc[0],ncore[0]:nocc[0],:,:])
# eris.AApp = numpy.copy(eriab[:,:,ncore[1]:nocc[1],ncore[1]:nocc[1]].transpose(2,3,0,1))
# eris.AAPP = numpy.copy(eribb[ncore[1]:nocc[1],ncore[1]:nocc[1],:,:])
# eris.appa = numpy.copy(eriaa[ncore[0]:nocc[0],:,:,ncore[0]:nocc[0]])
# eris.apPA = numpy.copy(eriab[ncore[0]:nocc[0],:,:,ncore[1]:nocc[1]])
# eris.APPA = numpy.copy(eribb[ncore[1]:nocc[1],:,:,ncore[1]:nocc[1]])
#
# eris.cvCV = numpy.copy(eriab[:ncore[0],ncore[0]:,:ncore[1],ncore[1]:])
# eris.Icvcv = eriaa[:ncore[0],ncore[0]:,:ncore[0],ncore[0]:] * 2\
# - eriaa[:ncore[0],:ncore[0],ncore[0]:,ncore[0]:].transpose(0,3,1,2) \
# - eriaa[:ncore[0],ncore[0]:,:ncore[0],ncore[0]:].transpose(0,3,2,1)
# eris.ICVCV = eribb[:ncore[1],ncore[1]:,:ncore[1],ncore[1]:] * 2\
# - eribb[:ncore[1],:ncore[1],ncore[1]:,ncore[1]:].transpose(0,3,1,2) \
# - eribb[:ncore[1],ncore[1]:,:ncore[1],ncore[1]:].transpose(0,3,2,1)
#
# eris.Iapcv = eriaa[ncore[0]:nocc[0],:,:ncore[0],ncore[0]:] * 2 \
# - eriaa[:,ncore[0]:,:ncore[0],ncore[0]:nocc[0]].transpose(3,0,2,1) \
# - eriaa[:,:ncore[0],ncore[0]:,ncore[0]:nocc[0]].transpose(3,0,1,2)
# eris.IAPCV = eribb[ncore[1]:nocc[1],:,:ncore[1],ncore[1]:] * 2 \
# - eribb[:,ncore[1]:,:ncore[1],ncore[1]:nocc[1]].transpose(3,0,2,1) \
# - eribb[:,:ncore[1],ncore[1]:,ncore[1]:nocc[1]].transpose(3,0,1,2)
# eris.apCV = numpy.copy(eriab[ncore[0]:nocc[0],:,:ncore[1],ncore[1]:])
# eris.APcv = numpy.copy(eriab[:ncore[0],ncore[0]:,ncore[1]:nocc[1],:].transpose(2,3,0,1))
# return eris
return umc_ao2mo._ERIS(self, mo_coeff)
def ao2mo(self, mo_coeff=None):
if mo_coeff is None: mo_coeff = self.mo_coeff
# nmo = mo[0].shape[1]
# ncore = self.ncore
# ncas = self.ncas
# nocc = (ncas + ncore[0], ncas + ncore[1])
# eriaa = pyscf.ao2mo.incore.full(self._scf._eri, mo[0])
# eriab = pyscf.ao2mo.incore.general(self._scf._eri, (mo[0],mo[0],mo[1],mo[1]))
# eribb = pyscf.ao2mo.incore.full(self._scf._eri, mo[1])
# eriaa = pyscf.ao2mo.restore(1, eriaa, nmo)
# eriab = pyscf.ao2mo.restore(1, eriab, nmo)
# eribb = pyscf.ao2mo.restore(1, eribb, nmo)
# eris = lambda:None
# eris.jkcpp = numpy.einsum('iipq->ipq', eriaa[:ncore[0],:ncore[0],:,:]) \
# - numpy.einsum('ipqi->ipq', eriaa[:ncore[0],:,:,:ncore[0]])
# eris.jkcPP = numpy.einsum('iipq->ipq', eribb[:ncore[1],:ncore[1],:,:]) \
# - numpy.einsum('ipqi->ipq', eribb[:ncore[1],:,:,:ncore[1]])
# eris.jC_pp = numpy.einsum('pqii->pq', eriab[:,:,:ncore[1],:ncore[1]])
# eris.jc_PP = numpy.einsum('iipq->pq', eriab[:ncore[0],:ncore[0],:,:])
# eris.aapp = numpy.copy(eriaa[ncore[0]:nocc[0],ncore[0]:nocc[0],:,:])
# eris.aaPP = numpy.copy(eriab[ncore[0]:nocc[0],ncore[0]:nocc[0],:,:])
# eris.AApp = numpy.copy(eriab[:,:,ncore[1]:nocc[1],ncore[1]:nocc[1]].transpose(2,3,0,1))
# eris.AAPP = numpy.copy(eribb[ncore[1]:nocc[1],ncore[1]:nocc[1],:,:])
# eris.appa = numpy.copy(eriaa[ncore[0]:nocc[0],:,:,ncore[0]:nocc[0]])
# eris.apPA = numpy.copy(eriab[ncore[0]:nocc[0],:,:,ncore[1]:nocc[1]])
# eris.APPA = numpy.copy(eribb[ncore[1]:nocc[1],:,:,ncore[1]:nocc[1]])
#
# eris.cvCV = numpy.copy(eriab[:ncore[0],ncore[0]:,:ncore[1],ncore[1]:])
# eris.Icvcv = eriaa[:ncore[0],ncore[0]:,:ncore[0],ncore[0]:] * 2\
# - eriaa[:ncore[0],:ncore[0],ncore[0]:,ncore[0]:].transpose(0,3,1,2) \
# - eriaa[:ncore[0],ncore[0]:,:ncore[0],ncore[0]:].transpose(0,3,2,1)
# eris.ICVCV = eribb[:ncore[1],ncore[1]:,:ncore[1],ncore[1]:] * 2\
# - eribb[:ncore[1],:ncore[1],ncore[1]:,ncore[1]:].transpose(0,3,1,2) \
# - eribb[:ncore[1],ncore[1]:,:ncore[1],ncore[1]:].transpose(0,3,2,1)
#
# eris.Iapcv = eriaa[ncore[0]:nocc[0],:,:ncore[0],ncore[0]:] * 2 \
# - eriaa[:,ncore[0]:,:ncore[0],ncore[0]:nocc[0]].transpose(3,0,2,1) \
# - eriaa[:,:ncore[0],ncore[0]:,ncore[0]:nocc[0]].transpose(3,0,1,2)
# eris.IAPCV = eribb[ncore[1]:nocc[1],:,:ncore[1],ncore[1]:] * 2 \
# - eribb[:,ncore[1]:,:ncore[1],ncore[1]:nocc[1]].transpose(3,0,2,1) \
# - eribb[:,:ncore[1],ncore[1]:,ncore[1]:nocc[1]].transpose(3,0,1,2)
# eris.apCV = numpy.copy(eriab[ncore[0]:nocc[0],:,:ncore[1],ncore[1]:])
# eris.APcv = numpy.copy(eriab[:ncore[0],ncore[0]:,ncore[1]:nocc[1],:].transpose(2,3,0,1))
# return eris
return umc_ao2mo._ERIS(self, mo_coeff)