diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index 85fd40e8..4b6203cb 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -663,8 +663,6 @@ END_PROVIDER if(AtA_size > size(AtA_val)) stop "SIZA" print *, "ATA SIZE", ata_size - integer :: iproc, omp_get_thread_num - iproc = omp_get_thread_num() do i=1,nex x(i) = AtB(i) enddo @@ -705,7 +703,7 @@ END_PROVIDER print *, "residu ", k, res end if - if(res < 1d-16) exit + if(res < 1d-10) exit end do norm = 0.d0 @@ -754,6 +752,7 @@ double precision function get_dij_index(II, i, s, Nint) if(lambda_type == 0) then get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) + get_dij_index = get_dij_index * rho_mrcc(i,s) else call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi) get_dij_index = HIi * lambda_mrcc(s, i)