diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index 79d139cf..8fd51afe 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -790,13 +790,16 @@ END_PROVIDER resold = res if(iand(k, 127) == 0) then - print *, "res ", k, res - end if + print *, k, res, 1.d0 - res/resold + endif - if(res < 1d-10) exit + if ( (res < 1d-10).or.(res/resold > 0.99d0) ) then + exit + endif + end do dIj_unique(1:size(X), s) = X(1:size(X)) - print *, "res ", k, res + print *, k, res, 1.d0 - res/resold enddo