mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-16 17:28:32 +02:00
31 lines
638 B
Fortran
31 lines
638 B
Fortran
![]() |
program print_mos
|
||
|
implicit none
|
||
|
integer :: i,nx
|
||
|
double precision :: r(3), xmax, dx, accu
|
||
|
double precision, allocatable :: mos_array(:)
|
||
|
double precision:: alpha,envelop
|
||
|
allocate(mos_array(mo_num))
|
||
|
xmax = 5.d0
|
||
|
nx = 1000
|
||
|
dx=xmax/dble(nx)
|
||
|
r = 0.d0
|
||
|
alpha = 0.5d0
|
||
|
do i = 1, nx
|
||
|
call give_all_mos_at_r(r,mos_array)
|
||
|
accu = mos_array(3)**2+mos_array(4)**2+mos_array(5)**2
|
||
|
accu = dsqrt(accu)
|
||
|
envelop = (1.d0 - dexp(-alpha * r(3)**2))
|
||
|
write(33,'(100(F16.10,X))')r(3), mos_array(1), mos_array(2), accu, envelop
|
||
|
r(3) += dx
|
||
|
enddo
|
||
|
|
||
|
end
|
||
|
|
||
|
double precision function f_mu(x)
|
||
|
implicit none
|
||
|
double precision, intent(in) :: x
|
||
|
|
||
|
|
||
|
|
||
|
end
|