diff --git a/src/two_body_rdm/two_e_dm_mo.irp.f b/src/two_body_rdm/two_e_dm_mo.irp.f index 19e8d75e..4dadd2e6 100644 --- a/src/two_body_rdm/two_e_dm_mo.irp.f +++ b/src/two_body_rdm/two_e_dm_mo.irp.f @@ -5,18 +5,14 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)] ! ! ! - ! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active + ! 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 + ! The normalization (i.e. sum of diagonal elements) is set to $N_{elec} * (N_{elec} - 1)/2$ ! - ! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act" + ! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO are set to zero + ! The state-averaged two-electron energy : ! - ! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero - ! The two-electron energy of each state can be computed as: - ! - ! \sum_{i,j,k,l = 1, n_core_inact_act_orb} two_e_dm_mo(i,j,k,l,istate) * < ii jj | kk ll > - ! - ! with ii = list_core_inact_act(i), jj = list_core_inact_act(j), kk = list_core_inact_act(k), ll = list_core_inact_act(l) + ! \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