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71 lines
1.6 KiB
Fortran
71 lines
1.6 KiB
Fortran
subroutine reorder_orbitals_for_casscf
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implicit none
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BEGIN_DOC
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! routine that reorders the orbitals of the CASSCF in terms block of core, active and virtual
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END_DOC
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integer :: i,j,iorb
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integer, allocatable :: iorder(:),array(:)
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allocate(iorder(mo_num),array(mo_num))
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do i = 1, n_core_orb
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iorb = list_core(i)
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array(iorb) = i
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enddo
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do i = 1, n_inact_orb
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iorb = list_inact(i)
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array(iorb) = mo_num + i
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enddo
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do i = 1, n_act_orb
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iorb = list_act(i)
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array(iorb) = 2 * mo_num + i
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enddo
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do i = 1, n_virt_orb
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iorb = list_virt(i)
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array(iorb) = 3 * mo_num + i
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enddo
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do i = 1, mo_num
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iorder(i) = i
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enddo
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call isort(array,iorder,mo_num)
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double precision, allocatable :: mo_coef_new(:,:)
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allocate(mo_coef_new(ao_num,mo_num))
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do i = 1, mo_num
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mo_coef_new(:,i) = mo_coef(:,iorder(i))
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enddo
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mo_coef = mo_coef_new
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touch mo_coef
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list_core_reverse = 0
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do i = 1, n_core_orb
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list_core(i) = i
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list_core_reverse(i) = i
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mo_class(i) = "Core"
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enddo
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list_inact_reverse = 0
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do i = 1, n_inact_orb
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list_inact(i) = i + n_core_orb
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list_inact_reverse(i+n_core_orb) = i
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mo_class(i+n_core_orb) = "Inactive"
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enddo
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list_act_reverse = 0
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do i = 1, n_act_orb
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list_act(i) = n_core_inact_orb + i
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list_act_reverse(n_core_inact_orb + i) = i
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mo_class(n_core_inact_orb + i) = "Active"
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enddo
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list_virt_reverse = 0
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do i = 1, n_virt_orb
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list_virt(i) = n_core_inact_orb + n_act_orb + i
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list_virt_reverse(n_core_inact_orb + n_act_orb + i) = i
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mo_class(n_core_inact_orb + n_act_orb + i) = "Virtual"
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enddo
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touch list_core_reverse list_core list_inact list_inact_reverse list_act list_act_reverse list_virt list_virt_reverse
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end
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