From 1b6abd2601f39c0b9338af4e228aef0b89c9ea38 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 11 Nov 2020 12:24:32 +0100 Subject: [PATCH] clean eigenvectors in CI lapack diag --- src/davidson/diagonalize_ci.irp.f | 1 + 1 file changed, 1 insertion(+) 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))