2016-11-02 16:01:01 +01:00
|
|
|
program loc_int
|
|
|
|
|
implicit none
|
|
|
|
|
integer :: i,j,k,l,iorb,jorb
|
|
|
|
|
double precision :: exchange_int(mo_tot_num)
|
|
|
|
|
integer :: iorder(mo_tot_num)
|
|
|
|
|
integer :: indices(mo_tot_num,2)
|
|
|
|
|
logical :: list_core_inact_check(mo_tot_num)
|
|
|
|
|
integer :: n_rot
|
|
|
|
|
indices = 0
|
|
|
|
|
list_core_inact_check = .True.
|
|
|
|
|
n_rot = 0
|
|
|
|
|
do i = 1, n_core_inact_orb
|
|
|
|
|
iorb = list_core_inact(i)
|
|
|
|
|
exchange_int = 0.d0
|
|
|
|
|
iorder = 0
|
|
|
|
|
print*,''
|
2016-11-14 19:32:53 +01:00
|
|
|
if(list_core_inact_check(iorb) .eqv. .False.)cycle
|
2016-11-02 16:01:01 +01:00
|
|
|
do j = i+1, n_core_inact_orb
|
|
|
|
|
jorb = list_core_inact(j)
|
|
|
|
|
iorder(jorb) = jorb
|
|
|
|
|
exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb)
|
|
|
|
|
enddo
|
|
|
|
|
n_rot += 1
|
|
|
|
|
call dsort(exchange_int,iorder,mo_tot_num)
|
|
|
|
|
indices(n_rot,1) = iorb
|
|
|
|
|
indices(n_rot,2) = iorder(1)
|
|
|
|
|
list_core_inact_check(iorder(1)) = .False.
|
|
|
|
|
print*,indices(n_rot,1),indices(n_rot,2)
|
|
|
|
|
print*,''
|
|
|
|
|
print*,''
|
|
|
|
|
enddo
|
|
|
|
|
print*,'****************************'
|
|
|
|
|
print*,'-+++++++++++++++++++++++++'
|
|
|
|
|
do i = 1, n_rot
|
|
|
|
|
iorb = indices(i,1)
|
|
|
|
|
jorb = indices(i,2)
|
|
|
|
|
print*,iorb,jorb
|
|
|
|
|
call mix_mo_jk(iorb,jorb)
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
indices = 0
|
|
|
|
|
list_core_inact_check = .True.
|
|
|
|
|
n_rot = 0
|
|
|
|
|
do i = 1, n_act_orb
|
|
|
|
|
iorb = list_act(i)
|
|
|
|
|
exchange_int = 0.d0
|
|
|
|
|
iorder = 0
|
|
|
|
|
print*,''
|
2016-11-14 19:32:53 +01:00
|
|
|
if(list_core_inact_check(iorb) .eqv. .False.)cycle
|
2016-11-02 16:01:01 +01:00
|
|
|
do j = i+1, n_act_orb
|
|
|
|
|
jorb = list_act(j)
|
|
|
|
|
iorder(jorb) = jorb
|
|
|
|
|
exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb)
|
|
|
|
|
enddo
|
|
|
|
|
n_rot += 1
|
|
|
|
|
call dsort(exchange_int,iorder,mo_tot_num)
|
|
|
|
|
indices(n_rot,1) = iorb
|
|
|
|
|
indices(n_rot,2) = iorder(1)
|
|
|
|
|
list_core_inact_check(iorder(1)) = .False.
|
|
|
|
|
print*,indices(n_rot,1),indices(n_rot,2)
|
|
|
|
|
print*,''
|
|
|
|
|
print*,''
|
|
|
|
|
enddo
|
|
|
|
|
print*,'****************************'
|
|
|
|
|
print*,'-+++++++++++++++++++++++++'
|
|
|
|
|
do i = 1, n_rot
|
|
|
|
|
iorb = indices(i,1)
|
|
|
|
|
jorb = indices(i,2)
|
|
|
|
|
print*,iorb,jorb
|
|
|
|
|
call mix_mo_jk(iorb,jorb)
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
indices = 0
|
|
|
|
|
list_core_inact_check = .True.
|
|
|
|
|
n_rot = 0
|
|
|
|
|
do i = 1, n_virt_orb
|
|
|
|
|
iorb = list_virt(i)
|
|
|
|
|
exchange_int = 0.d0
|
|
|
|
|
iorder = 0
|
|
|
|
|
print*,''
|
2016-11-14 19:32:53 +01:00
|
|
|
if(list_core_inact_check(iorb) .eqv. .False.)cycle
|
2016-11-02 16:01:01 +01:00
|
|
|
do j = i+1, n_virt_orb
|
|
|
|
|
jorb = list_virt(j)
|
|
|
|
|
iorder(jorb) = jorb
|
|
|
|
|
exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb)
|
|
|
|
|
enddo
|
|
|
|
|
n_rot += 1
|
|
|
|
|
call dsort(exchange_int,iorder,mo_tot_num)
|
|
|
|
|
indices(n_rot,1) = iorb
|
|
|
|
|
indices(n_rot,2) = iorder(1)
|
|
|
|
|
list_core_inact_check(iorder(1)) = .False.
|
|
|
|
|
print*,indices(n_rot,1),indices(n_rot,2)
|
|
|
|
|
print*,''
|
|
|
|
|
print*,''
|
|
|
|
|
enddo
|
|
|
|
|
print*,'****************************'
|
|
|
|
|
print*,'-+++++++++++++++++++++++++'
|
|
|
|
|
do i = 1, n_rot
|
|
|
|
|
iorb = indices(i,1)
|
|
|
|
|
jorb = indices(i,2)
|
|
|
|
|
print*,iorb,jorb
|
|
|
|
|
call mix_mo_jk(iorb,jorb)
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
call save_mos
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
end
|
