mol.build()
t = time.time()
#cderi = r_incore.cholesky_eri(mol, int3c='int3c2e_spinor', verbose=4)
#def fjk2c(mol, dm, *args, **kwargs):
# n2c = dm.shape[0]
# cderi_ll = cderi.reshape(-1,n2c,n2c)
# vj = numpy.zeros((n2c,n2c), dtype=dm.dtype)
# vk = numpy.zeros((n2c,n2c), dtype=dm.dtype)
# rho = (numpy.dot(cderi, dm.T.reshape(-1)))
# vj = numpy.dot(rho, cderi).reshape(n2c,n2c)
# v1 = lib.einsum('pij,jk->pik', cderi_ll, dm)
# vk = lib.einsum('pik,pkj->ij', v1, cderi_ll)
# return vj, vk
mf = x2c.RHF(mol).density_fit()
dm = mf.get_init_guess() + 0.0j
mf.with_df.auxbasis = 'def2-svp-jkfit'
#mf.get_jk = fjk2c
#mf.direct_scf = False
ehf = mf.scf(dm)
print('Time %.3f (sec)' % (time.time() - t))
ncore = 2
nao, nmo = mf.mo_coeff.shape
nocc = mol.nelectron - ncore
nvir = nmo - nocc - ncore
mo_core = mf.mo_coeff[:, :ncore]
mo_occ = mf.mo_coeff[:, ncore:ncore + nocc]
mo_vir = mf.mo_coeff[:, ncore + nocc:]
co = mo_occ
from pyscf import gto
mol = gto.Mole()
mol.basis = 'unc-dzp-dk'
mol.atom = '''
O 0.000000 0.000000 0.118351
H 0.000000 0.761187 -0.469725
H 0.000000 -0.761187 -0.469725
'''
mol.charge = 0
mol.spin = 0
mol.symmetry = 0
mol.verbose = 4
mol.build()
mf = x2c.RHF(mol)
dm = mf.get_init_guess() + 0.1j
mf.kernel(dm)
ncore = 2
eri_ao = mol.intor('int2e_spinor')
pt = MP2(mf)
pt.frozen = ncore
pt.kernel()
rdm1 = pt.make_rdm1()
rdm2 = pt.make_rdm2()
c = mf.mo_coeff
nmo = mf.mo_coeff.shape[1]
eri_mo = ao2mo.general(eri_ao, (c, c, c, c)).reshape(nmo, nmo, nmo, nmo)
hcore = mf.get_hcore()
