diff --git a/ocaml/qp_create_ezfio.ml b/ocaml/qp_create_ezfio.ml index e51dd0ef..8fcaf5fc 100644 --- a/ocaml/qp_create_ezfio.ml +++ b/ocaml/qp_create_ezfio.ml @@ -585,9 +585,7 @@ let run ?o b au c d m p cart xyz_file = let shell_prim_num = list_map List.length lc in - Printf.printf "Coucou\n%!"; let shell_idx = - Printf.printf "Coucou\n%!"; let rec make_list n accu = function | 0 -> accu | i -> make_list n (n :: accu) (i-1) diff --git a/src/two_rdm_routines/davidson_like_state_av_2rdm.irp.f b/src/two_rdm_routines/davidson_like_state_av_2rdm.irp.f index eb247dea..26ed5ae6 100644 --- a/src/two_rdm_routines/davidson_like_state_av_2rdm.irp.f +++ b/src/two_rdm_routines/davidson_like_state_av_2rdm.irp.f @@ -529,10 +529,14 @@ subroutine orb_range_2_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_ c_average += c_1(l) * c_1(l) * state_weights(l) enddo - call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) + if (nkeys > 0) then + call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) + endif nkeys = 0 call orb_range_diag_to_all_2_rdm_dm_buffer(tmp_det,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) - call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) + if (nkeys > 0) then + call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) + endif nkeys = 0 end do