diff --git a/src/becke_numerical_grid/extra_grid_vector.irp.f b/src/becke_numerical_grid/extra_grid_vector.irp.f index 16a52dc6..44fc4435 100644 --- a/src/becke_numerical_grid/extra_grid_vector.irp.f +++ b/src/becke_numerical_grid/extra_grid_vector.irp.f @@ -71,16 +71,16 @@ END_PROVIDER index_final_points_extra(3,i_count) = j index_final_points_extra_reverse(k,i,j) = i_count - if(final_weight_at_r_vector_extra(i_count) .lt. 0.d0) then - print *, ' !!! WARNING !!!' - print *, ' negative weight !!!!' - print *, i_count, final_weight_at_r_vector_extra(i_count) - if(dabs(final_weight_at_r_vector_extra(i_count)) .lt. 1d-10) then - final_weight_at_r_vector_extra(i_count) = 0.d0 - else - stop - endif - endif +! if(final_weight_at_r_vector_extra(i_count) .lt. 0.d0) then +! print *, ' !!! WARNING !!!' +! print *, ' negative weight !!!!' +! print *, i_count, final_weight_at_r_vector_extra(i_count) +! if(dabs(final_weight_at_r_vector_extra(i_count)) .lt. 1d-10) then +! final_weight_at_r_vector_extra(i_count) = 0.d0 +! else +! stop +! endif +! endif enddo enddo enddo diff --git a/src/becke_numerical_grid/grid_becke_vector.irp.f b/src/becke_numerical_grid/grid_becke_vector.irp.f index c35918c3..7097dbb3 100644 --- a/src/becke_numerical_grid/grid_becke_vector.irp.f +++ b/src/becke_numerical_grid/grid_becke_vector.irp.f @@ -68,16 +68,16 @@ END_PROVIDER index_final_points(3,i_count) = j index_final_points_reverse(k,i,j) = i_count - if(final_weight_at_r_vector(i_count) .lt. 0.d0) then - print *, ' !!! WARNING !!!' - print *, ' negative weight !!!!' - print *, i_count, final_weight_at_r_vector(i_count) - if(dabs(final_weight_at_r_vector(i_count)) .lt. 1d-10) then - final_weight_at_r_vector(i_count) = 0.d0 - else - stop - endif - endif +! if(final_weight_at_r_vector(i_count) .lt. 0.d0) then +! print *, ' !!! WARNING !!!' +! print *, ' negative weight !!!!' +! print *, i_count, final_weight_at_r_vector(i_count) +! if(dabs(final_weight_at_r_vector(i_count)) .lt. 1d-10) then +! final_weight_at_r_vector(i_count) = 0.d0 +! else +! stop +! endif +! endif enddo enddo enddo diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f index 3f5c8549..e0fe5319 100644 --- a/src/scf_utils/roothaan_hall_scf.irp.f +++ b/src/scf_utils/roothaan_hall_scf.irp.f @@ -217,7 +217,7 @@ END_DOC do while (i