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Added del orbs in reorder_casscf

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Anthony Scemama 2025-02-18 11:55:25 +01:00
parent d04232bb7b
commit d20ac13c4f
1 changed files with 5 additions and 0 deletions
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src/casscf_cipsi/reorder_orb.irp.f
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@ -26,6 +26,11 @@ subroutine reorder_orbitals_for_casscf
array(iorb) = 3 * mo_num + i array(iorb) = 3 * mo_num + i
enddo enddo
do i = 1, n_del_orb
iorb = list_del(i)
array(iorb) = 4 * mo_num + i
enddo
do i = 1, mo_num do i = 1, mo_num
iorder(i) = i iorder(i) = i
enddo enddo