diff --git a/src/nwdft/lr_tddft/tddft_residual.F b/src/nwdft/lr_tddft/tddft_residual.F index 6cf744b1a3..4d32209d5f 100644 --- a/src/nwdft/lr_tddft/tddft_residual.F +++ b/src/nwdft/lr_tddft/tddft_residual.F @@ -981,8 +981,7 @@ c else evl_diff = evl(k,i)-evl(j,i) endif -c r=r/(evl(k,i)-evl(j,i)-apbval(n)) - r=r/(evl_diff-apbval(n)) + r=r/(evl(k,i)-evl(j,i)-apbval(n)) call ga_put(g_residuals_2(i),l,l,n,n,r,1) enddo enddo