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Merge branch 'dev' into csf
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@ -11,7 +11,6 @@ function run() {
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qp edit --check
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qp reset --mos
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qp set scf_utils n_it_scf_max 50
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qp set ao_one_e_ints lin_dep_cutoff 1.e-50
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qp run scf
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# qp set_frozen_core
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energy="$(ezfio get hartree_fock energy)"
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@ -14,11 +14,9 @@ subroutine huckel_guess
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allocate (A(ao_num, ao_num))
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A = 0.d0
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do j=1,ao_num
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if (ao_overlap(j,j) == 0.d0) cycle
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do i=1,ao_num
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if (ao_overlap(i,i) == 0.d0) cycle
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A(i,j) = c * ao_overlap(i,j)/(ao_overlap(i,i)*ao_overlap(j,j)) * &
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(ao_one_e_integrals_diag(i) + ao_one_e_integrals_diag(j))
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A(i,j) = c * ao_overlap(i,j) * &
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(ao_one_e_integrals_diag(i) + ao_one_e_integrals_diag(j) )
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enddo
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A(j,j) = ao_one_e_integrals_diag(j) + ao_two_e_integral_alpha(j,j)
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enddo
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