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https://github.com/LCPQ/quantum_package
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111 lines
2.5 KiB
Fortran
111 lines
2.5 KiB
Fortran
program loc_int
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implicit none
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integer :: i,j,k,l,iorb,jorb
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double precision :: exchange_int(mo_tot_num)
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integer :: iorder(mo_tot_num)
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integer :: indices(mo_tot_num,2)
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logical :: list_core_inact_check(mo_tot_num)
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integer :: n_rot
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indices = 0
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list_core_inact_check = .True.
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n_rot = 0
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do i = 1, n_core_inact_orb
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iorb = list_core_inact(i)
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exchange_int = 0.d0
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iorder = 0
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print*,''
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if(list_core_inact_check(iorb) .eqv. .False.)cycle
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do j = i+1, n_core_inact_orb
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jorb = list_core_inact(j)
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iorder(jorb) = jorb
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exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb)
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enddo
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n_rot += 1
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call dsort(exchange_int,iorder,mo_tot_num)
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indices(n_rot,1) = iorb
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indices(n_rot,2) = iorder(1)
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list_core_inact_check(iorder(1)) = .False.
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print*,indices(n_rot,1),indices(n_rot,2)
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print*,''
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print*,''
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enddo
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print*,'****************************'
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print*,'-+++++++++++++++++++++++++'
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do i = 1, n_rot
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iorb = indices(i,1)
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jorb = indices(i,2)
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print*,iorb,jorb
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call mix_mo_jk(iorb,jorb)
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enddo
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indices = 0
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list_core_inact_check = .True.
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n_rot = 0
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do i = 1, n_act_orb
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iorb = list_act(i)
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exchange_int = 0.d0
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iorder = 0
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print*,''
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if(list_core_inact_check(iorb) .eqv. .False.)cycle
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do j = i+1, n_act_orb
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jorb = list_act(j)
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iorder(jorb) = jorb
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exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb)
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enddo
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n_rot += 1
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call dsort(exchange_int,iorder,mo_tot_num)
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indices(n_rot,1) = iorb
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indices(n_rot,2) = iorder(1)
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list_core_inact_check(iorder(1)) = .False.
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print*,indices(n_rot,1),indices(n_rot,2)
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print*,''
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print*,''
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enddo
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print*,'****************************'
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print*,'-+++++++++++++++++++++++++'
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do i = 1, n_rot
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iorb = indices(i,1)
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jorb = indices(i,2)
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print*,iorb,jorb
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call mix_mo_jk(iorb,jorb)
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enddo
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indices = 0
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list_core_inact_check = .True.
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n_rot = 0
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do i = 1, n_virt_orb
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iorb = list_virt(i)
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exchange_int = 0.d0
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iorder = 0
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print*,''
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if(list_core_inact_check(iorb) .eqv. .False.)cycle
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do j = i+1, n_virt_orb
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jorb = list_virt(j)
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iorder(jorb) = jorb
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exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb)
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enddo
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n_rot += 1
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call dsort(exchange_int,iorder,mo_tot_num)
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indices(n_rot,1) = iorb
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indices(n_rot,2) = iorder(1)
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list_core_inact_check(iorder(1)) = .False.
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print*,indices(n_rot,1),indices(n_rot,2)
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print*,''
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print*,''
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enddo
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print*,'****************************'
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print*,'-+++++++++++++++++++++++++'
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do i = 1, n_rot
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iorb = indices(i,1)
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jorb = indices(i,2)
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print*,iorb,jorb
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call mix_mo_jk(iorb,jorb)
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enddo
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call save_mos
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end
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