BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)] implicit none BEGIN_DOC ! two_e_dm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons ! ! ! ! where the indices (i,j,k,l) belong to all MOs. ! ! The normalization (i.e. sum of diagonal elements) is set to $N_{elec} * (N_{elec} - 1)/2$ ! ! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO are set to zero ! The state-averaged two-electron energy : ! ! \sum_{i,j,k,l = 1, mo_num} two_e_dm_mo(i,j,k,l) * < ii jj | kk ll > END_DOC two_e_dm_mo = 0.d0 integer :: i,j,k,l,iorb,jorb,korb,lorb,istate do l=1,mo_num lorb = list_core_inact_act(l) do k=1,mo_num korb = list_core_inact_act(k) do j=1,mo_num jorb = list_core_inact_act(j) do i=1,mo_num iorb = list_core_inact_act(i) two_e_dm_mo(iorb,jorb,korb,lorb) = state_av_full_occ_2_rdm_spin_trace_mo(i,j,k,l) enddo enddo enddo enddo two_e_dm_mo(:,:,:,:) = two_e_dm_mo(:,:,:,:) * 2.d0 END_PROVIDER