mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-30 15:53:42 +02:00
71 lines
1.6 KiB
Fortran
71 lines
1.6 KiB
Fortran
subroutine reorder_orbitals_for_casscf
|
|
implicit none
|
|
BEGIN_DOC
|
|
! routine that reorders the orbitals of the CASSCF in terms block of core, active and virtual
|
|
END_DOC
|
|
integer :: i,j,iorb
|
|
integer, allocatable :: iorder(:),array(:)
|
|
allocate(iorder(mo_num),array(mo_num))
|
|
do i = 1, n_core_orb
|
|
iorb = list_core(i)
|
|
array(iorb) = i
|
|
enddo
|
|
|
|
do i = 1, n_inact_orb
|
|
iorb = list_inact(i)
|
|
array(iorb) = mo_num + i
|
|
enddo
|
|
|
|
do i = 1, n_act_orb
|
|
iorb = list_act(i)
|
|
array(iorb) = 2 * mo_num + i
|
|
enddo
|
|
|
|
do i = 1, n_virt_orb
|
|
iorb = list_virt(i)
|
|
array(iorb) = 3 * mo_num + i
|
|
enddo
|
|
|
|
do i = 1, mo_num
|
|
iorder(i) = i
|
|
enddo
|
|
call isort(array,iorder,mo_num)
|
|
double precision, allocatable :: mo_coef_new(:,:)
|
|
allocate(mo_coef_new(ao_num,mo_num))
|
|
do i = 1, mo_num
|
|
mo_coef_new(:,i) = mo_coef(:,iorder(i))
|
|
enddo
|
|
mo_coef = mo_coef_new
|
|
touch mo_coef
|
|
|
|
list_core_reverse = 0
|
|
do i = 1, n_core_orb
|
|
list_core(i) = i
|
|
list_core_reverse(i) = i
|
|
mo_class(i) = "Core"
|
|
enddo
|
|
|
|
list_inact_reverse = 0
|
|
do i = 1, n_inact_orb
|
|
list_inact(i) = i + n_core_orb
|
|
list_inact_reverse(i+n_core_orb) = i
|
|
mo_class(i+n_core_orb) = "Inactive"
|
|
enddo
|
|
|
|
list_act_reverse = 0
|
|
do i = 1, n_act_orb
|
|
list_act(i) = n_core_inact_orb + i
|
|
list_act_reverse(n_core_inact_orb + i) = i
|
|
mo_class(n_core_inact_orb + i) = "Active"
|
|
enddo
|
|
|
|
list_virt_reverse = 0
|
|
do i = 1, n_virt_orb
|
|
list_virt(i) = n_core_inact_orb + n_act_orb + i
|
|
list_virt_reverse(n_core_inact_orb + n_act_orb + i) = i
|
|
mo_class(n_core_inact_orb + n_act_orb + i) = "Virtual"
|
|
enddo
|
|
touch list_core_reverse list_core list_inact list_inact_reverse list_act list_act_reverse list_virt list_virt_reverse
|
|
|
|
end
|