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Reset Huckel guess

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This commit is contained in:
Anthony Scemama 2020-12-08 23:18:47 +01:00
parent e767d52725
commit 92ac2d2eea
2 changed files with 3 additions and 6 deletions
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1
src/hartree_fock/10.hf.bats
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@ -11,7 +11,6 @@ function run() {
qp edit --check qp edit --check
qp reset --mos qp reset --mos
qp set scf_utils n_it_scf_max 50 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 run scf
# qp set_frozen_core # qp set_frozen_core
energy="$(ezfio get hartree_fock energy)" energy="$(ezfio get hartree_fock energy)"

6
src/scf_utils/huckel.irp.f
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@ -14,11 +14,9 @@ subroutine huckel_guess
allocate (A(ao_num, ao_num)) allocate (A(ao_num, ao_num))
A = 0.d0 A = 0.d0
do j=1,ao_num do j=1,ao_num
if (ao_overlap(j,j) == 0.d0) cycle
do i=1,ao_num do i=1,ao_num
if (ao_overlap(i,i) == 0.d0) cycle A(i,j) = c * ao_overlap(i,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) )
(ao_one_e_integrals_diag(i) + ao_one_e_integrals_diag(j))
enddo 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 enddo