mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-14 01:53:55 +01:00
37 lines
763 B
Fortran
37 lines
763 B
Fortran
program print_sd
|
|
implicit none
|
|
read_wf = .True.
|
|
touch read_wf
|
|
call routine
|
|
|
|
end
|
|
|
|
subroutine routine
|
|
implicit none
|
|
integer :: i,j,k
|
|
double precision :: z
|
|
double precision :: r(3),accu,accu_alpha,accu_beta,tmp
|
|
double precision, allocatable :: aos_array(:)
|
|
allocate(aos_array(ao_num))
|
|
r = 0.d0
|
|
r(1) = z_min
|
|
do i = 1, N_z_pts
|
|
call give_all_aos_at_r(r,aos_array)
|
|
accu = 0.d0
|
|
accu_alpha = 0.d0
|
|
accu_beta = 0.d0
|
|
do j = 1, ao_num
|
|
do k = 1, ao_num
|
|
tmp = aos_array(k) * aos_array(j)
|
|
accu += one_body_spin_density_ao(k,j) * tmp
|
|
accu_alpha += one_body_dm_ao_alpha(k,j) * tmp
|
|
accu_beta += one_body_dm_ao_beta(k,j) * tmp
|
|
enddo
|
|
enddo
|
|
r(1) += delta_z
|
|
write(33,'(100(f16.10,X))')r(1),accu,accu_alpha,accu_beta
|
|
enddo
|
|
|
|
|
|
end
|