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 4dadd2e6..a4dea15f 100644 --- a/src/two_body_rdm/two_e_dm_mo.irp.f +++ b/src/two_body_rdm/two_e_dm_mo.irp.f @@ -1,9 +1,8 @@ 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 - ! - ! + ! \sum_{\sigma \sigma'} + ! ! ! where the indices (i,j,k,l) belong to all MOs. ! @@ -12,7 +11,7 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)] ! !!!!! 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 > + ! \sum_{i,j,k,l = 1, mo_num} two_e_dm_mo(i,j,k,l) * < kk ll | ii jj > END_DOC two_e_dm_mo = 0.d0 integer :: i,j,k,l,iorb,jorb,korb,lorb,istate