diff --git a/src/mo_basis/utils.irp.f b/src/mo_basis/utils.irp.f index 5f664c41..987c394a 100644 --- a/src/mo_basis/utils.irp.f +++ b/src/mo_basis/utils.irp.f @@ -228,7 +228,11 @@ subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label) call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef,size(mo_coef,1)) do i=1,m - eig(i) = D(i) + if (eig(i) > 1.d-20) then + eig(i) = D(i) + else + eig(i) = 0.d0 + endif enddo deallocate(A,mo_coef_new,U,Vt,D)