mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-24 21:42:06 +02:00
Anthony Scemama
528bf20e1e
Some checks reported errors
continuous-integration/drone/push Build was killed
24 lines
546 B
Fortran
24 lines
546 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
|
|
|