diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats index 70ad6c6f..6d49f20c 100644 --- a/src/hartree_fock/10.hf.bats +++ b/src/hartree_fock/10.hf.bats @@ -15,7 +15,7 @@ function run() { qp run scf # qp set_frozen_core energy="$(ezfio get hartree_fock energy)" - eq $2 $energy $thresh + eq $energy $2 $thresh } diff --git a/src/scf_utils/huckel.irp.f b/src/scf_utils/huckel.irp.f index 676cc345..4a1c4162 100644 --- a/src/scf_utils/huckel.irp.f +++ b/src/scf_utils/huckel.irp.f @@ -15,7 +15,8 @@ subroutine huckel_guess A = 0.d0 do j=1,ao_num do i=1,ao_num - A(i,j) = c * ao_overlap(i,j) * (ao_one_e_integrals_diag(i) + ao_one_e_integrals_diag(j)) + A(i,j) = c * ao_overlap(i,j)/(ao_overlap(i,i)*ao_overlap(j,j)) * & + (ao_one_e_integrals_diag(i) + ao_one_e_integrals_diag(j)) enddo A(j,j) = ao_one_e_integrals_diag(j) + ao_two_e_integral_alpha(j,j) enddo