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quantum_package/plugins/FOBOCI/track_orb.irp.f
2017-03-17 16:17:34 +01:00

58 lines
1.3 KiB
Fortran

BEGIN_PROVIDER [ double precision, mo_coef_begin_iteration, (ao_num_align,mo_tot_num) ]
implicit none
BEGIN_DOC
! Alpha and beta one-body density matrix that will be used for the 1h1p approach
END_DOC
END_PROVIDER
subroutine initialize_mo_coef_begin_iteration
implicit none
mo_coef_begin_iteration = mo_coef
end
subroutine reorder_active_orb
implicit none
integer :: i,j,iorb
integer :: k,l
double precision, allocatable :: accu(:)
integer, allocatable :: index_active_orb(:),iorder(:)
double precision, allocatable :: mo_coef_tmp(:,:)
allocate(accu(mo_tot_num),index_active_orb(n_act_orb),iorder(mo_tot_num))
allocate(mo_coef_tmp(ao_num_align,mo_Tot_num))
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, mo_tot_num
accu(j) = 0.d0
iorder(j) = j
do k = 1, ao_num
do l = 1, ao_num
accu(j) += mo_coef_begin_iteration(k,iorb) * mo_coef(l,j) * ao_overlap(k,l)
enddo
enddo
accu(j) = -dabs(accu(j))
enddo
call dsort(accu,iorder,mo_tot_num)
index_active_orb(i) = iorder(1)
enddo
double precision :: x
integer :: i1,i2
print*, 'swapping the active MOs'
do j = 1, n_act_orb
i1 = list_act(j)
i2 = index_active_orb(j)
print*, i1,i2
do i=1,ao_num_align
x = mo_coef(i,i1)
mo_coef(i,i1) = mo_coef(i,i2)
mo_coef(i,i2) = x
enddo
enddo
deallocate(accu,index_active_orb, iorder)
end