'scf_type': 'pk',
'freeze_core': 'false',
'e_convergence': 1e-12,
'd_convergence': 1e-12,
'save_jk': 'true'
})
psi4.set_module_options('SCF', {'E_CONVERGENCE': 1e-12})
psi4.set_module_options('SCF', {'D_CONVERGENCE': 1e-12})
e_scf, wfn = psi4.energy('SCF', return_wfn=True)
print('SCF energy: {}\n'.format(e_scf))
no_vir = wfn.nmo() - wfn.doccpi()[0] - wfn.frzcpi()[0]
pert = 'mu'
pno_cut = 0
local = ccsd_lpno.HelperLocal(wfn.doccpi()[0], no_vir)
hcc = ccsd_lpno.HelperCCEnergy(wfn,
local=local,
pert=pert,
pno_cut=pno_cut)
# Prepare the perturbations
A_list = {}
B_list = {}
dirn_list = ['X', 'Y', 'Z']
dipole_array = hcc.mints.ao_dipole()
angular_momentum = hcc.mints.ao_angular_momentum()
i = 0
for dirn in dirn_list:
A_list[dirn] = np.einsum('uj,vi,uv', hcc.C_arr, hcc.C_arr,
np.asarray(dipole_array[i]))
scf_e, scf_wfn = psi4.energy('scf', return_wfn=True)
hcc_mo = ccsd_lpno.HelperCCEnergy(scf_wfn, local=None, pert=None)
ccsd_e = hcc_mo.do_CC()
contrib_mo = 2.0 * contract(
'ijab,ijab->ij', hcc_mo.MO[:hcc_mo.no_occ, :hcc_mo.no_occ,
hcc_mo.no_occ:, hcc_mo.no_occ:],
hcc_mo.t_ijab)
contrib_mo -= contract(
'ijba,ijab->ij', hcc_mo.MO[:hcc_mo.no_occ, :hcc_mo.no_occ,
hcc_mo.no_occ:, hcc_mo.no_occ:],
hcc_mo.t_ijab)
print("MO contributions:\n{}".format(contrib_mo))
no_occ = scf_wfn.doccpi()[0]
no_vir = scf_wfn.nmo() - scf_wfn.doccpi()[0] - scf_wfn.frzcpi()[0]
local_pno = ccsd_lpno.HelperLocal(no_occ, no_vir)
hcc_pno = ccsd_lpno.HelperCCEnergy(scf_wfn, local=local_pno, pert=None)
ccsd_e = hcc_pno.do_CC(local=local_pno)
#contrib_pno = hcc_pno.e_ij
#contrib_pno = contract('ijab,ijab->ij', hcc_pno.MO[:self.no_occ, :self.no_occ, self.no_occ:, self.no_occ:], hcc_pno.t_ijab)
MO_pno = hcc_pno.MO[:no_occ, :no_occ, no_occ:, no_occ:].copy()
for i in range(no_occ):
for j in range(no_occ):
ij = i + no_occ * j
Q_compute_pno = local_pno.Q_list[ij]
print(local_pno.Q_list[ij].shape)
MO_pno[i][j] = contract('Aa,ab,bB->AB', Q_compute_pno.T,
MO_pno[i][j], Q_compute_pno)
hcc_pno.t_ijab[i][j] = contract('Aa,ab,bB->AB', Q_compute_pno.T,
hcc_pno.t_ijab[i][j],
Q_compute_pno)