diff --git a/src/davidson/diagonalize_ci.irp.f b/src/davidson/diagonalize_ci.irp.f index 33e9478a..cd8e20df 100644 --- a/src/davidson/diagonalize_ci.irp.f +++ b/src/davidson/diagonalize_ci.irp.f @@ -110,6 +110,7 @@ END_PROVIDER H_prime(j,j) = H_prime(j,j) - alpha*expected_s2 enddo call lapack_diag(eigenvalues,eigenvectors,H_prime,size(H_prime,1),N_det) + call nullify_small_elements(N_det,N_det,eigenvectors,size(eigenvectors,1),1.d-12) CI_electronic_energy(:) = 0.d0 i_state = 0 allocate (s2_eigvalues(N_det))