diff --git a/src/ao_two_e_ints/map_integrals.irp.f b/src/ao_two_e_ints/map_integrals.irp.f index 55b2d5e2..c3b206e1 100644 --- a/src/ao_two_e_ints/map_integrals.irp.f +++ b/src/ao_two_e_ints/map_integrals.irp.f @@ -327,6 +327,8 @@ double precision function get_ao_two_e_integral(i,j,k,l,map) result(result) implicit none BEGIN_DOC ! Gets one AO bi-electronic integral from the AO map + ! + ! i,j,k,l in physicist notation END_DOC integer, intent(in) :: i,j,k,l integer(key_kind) :: idx diff --git a/src/determinants/density_matrix.irp.f b/src/determinants/density_matrix.irp.f index c72dbc9e..6a474662 100644 --- a/src/determinants/density_matrix.irp.f +++ b/src/determinants/density_matrix.irp.f @@ -415,6 +415,14 @@ END_PROVIDER END_PROVIDER +BEGIN_PROVIDER [ double precision, one_e_dm_ao, (ao_num, ao_num)] + implicit none + BEGIN_DOC + ! one_e_dm_ao = one_e_dm_ao_alpha + one_e_dm_ao_beta + END_DOC + one_e_dm_ao = one_e_dm_ao_alpha + one_e_dm_ao_beta +END_PROVIDER + subroutine get_occupation_from_dets(istate,occupation) implicit none