new_contents: #!/usr/bin/env python
  #
  # Author: Qiming Sun <osirpt.sun@gmail.com>
  #         Janus J. Eriksen <januseriksen@gmail.com>
  #
  
  '''
  Fully in-core MO-based CCSD with (T) correction
  '''
  
  import numpy as np
  from functools import reduce
  
  from pyscf import gto, ao2mo, scf, cc
  
  mol = gto.M(
      atom = 'H 0 0 0; F 0 0 1.1',
      basis = 'ccpvdz')
  
  mf = scf.RHF(mol).run()
  
  # get core hamiltonian and AO eris
  hcore = mol.intor_symmetric('int1e_kin') + mol.intor_symmetric('int1e_nuc')
  eri = mol.intor('int2e_sph', aosym=4)
  
  # freeze core
  nmo = mf.mo_coeff.shape[0]
  core_idx = np.array([0])
  cas_idx = np.arange(1, nmo)
  
  # extract cas integrals
  core_dm = np.dot(mf.mo_coeff[:, core_idx], np.transpose(mf.mo_coeff[:, core_idx])) * 2
  vj, vk = scf.hf.get_jk(mol, core_dm)
  core_vhf = vj - vk * .5
  h1e_cas = reduce(np.dot, (np.transpose(mf.mo_coeff[:, cas_idx]), \
                    hcore + core_vhf, mf.mo_coeff[:, cas_idx]))
  h2e_cas = ao2mo.incore.full(eri, mf.mo_coeff[:, cas_idx])
  
  # init fake mf
  mol_tmp = gto.M(verbose=1)
  mol_tmp.incore_anyway = True
  mf_tmp = scf.RHF(mol_tmp, fake=True) # avoid generating scf chk file
  mf_tmp.get_hcore = lambda *args: h1e_cas
  mf_tmp._eri = h2e_cas
  
  # init ccsd
  ccsd = cc.ccsd.CCSD(mf_tmp, mo_coeff=np.eye(len(cas_idx)), mo_occ=mf.mo_occ[cas_idx])
  # avoid I/O (generally requires a lot of memory)
  ccsd.incore_complete = True
  # avoid async function execution
  ccsd.async_io = False
  
  # calculate ccsd energy
  eris = ccsd.ao2mo()
  ccsd.kernel(eris=eris)
  e_corr = ccsd.e_corr
  
  print('CCSD correlation energy =', e_corr)
  
  # calculate (t) correction
  e_corr += ccsd.ccsd_t(eris=eris)
  
  print('CCSD(T) correlation energy =', e_corr)
  
  
  
subject: add new cc test 15-incore_mo_ccsd_t.py