diff --git a/plugins/Hartree_Fock/diagonalize_fock.irp.f b/plugins/Hartree_Fock/diagonalize_fock.irp.f index 74fb30f2..7c424aeb 100644 --- a/plugins/Hartree_Fock/diagonalize_fock.irp.f +++ b/plugins/Hartree_Fock/diagonalize_fock.irp.f @@ -71,8 +71,12 @@ ! Insert level shift here + do i = elec_beta_num+1, elec_alpha_num + F(i,i) += 0.5d0*level_shift + enddo + do i = elec_alpha_num+1, mo_tot_num - Fock_matrix_mo(i,i) += level_shift + F(i,i) += level_shift enddo n = mo_tot_num @@ -111,10 +115,6 @@ 0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1)) deallocate(work, iwork, F) - ! Remove level shift - do i = elec_alpha_num+1, mo_tot_num - Fock_matrix_mo(i,i) -= level_shift - enddo ! endif