diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats index 6d49f20c..65117b76 100644 --- a/src/hartree_fock/10.hf.bats +++ b/src/hartree_fock/10.hf.bats @@ -11,7 +11,6 @@ function run() { qp edit --check qp reset --mos qp set scf_utils n_it_scf_max 50 - qp set ao_one_e_ints lin_dep_cutoff 1.e-50 qp run scf # qp set_frozen_core energy="$(ezfio get hartree_fock energy)" diff --git a/src/scf_utils/huckel.irp.f b/src/scf_utils/huckel.irp.f index 40d7cd5d..f6d4c190 100644 --- a/src/scf_utils/huckel.irp.f +++ b/src/scf_utils/huckel.irp.f @@ -14,13 +14,11 @@ subroutine huckel_guess allocate (A(ao_num, ao_num)) A = 0.d0 do j=1,ao_num - if (ao_overlap(j,j) == 0.d0) cycle do i=1,ao_num - if (ao_overlap(i,i) == 0.d0) cycle - 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)) + A(i,j) = c * ao_overlap(i,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) + A(j,j) = ao_one_e_integrals_diag(j) + ao_two_e_integral_alpha(j,j) enddo Fock_matrix_ao_alpha(1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num)