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Improved huckel guess

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This commit is contained in:
Anthony Scemama 2020-12-08 20:37:20 +01:00
parent 21d42dc7d7
commit 008d1b9e8f
2 changed files with 3 additions and 2 deletions
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2
src/hartree_fock/10.hf.bats
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@ -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
}

3
src/scf_utils/huckel.irp.f
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@ -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