9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-08 00:47:20 +02:00
qp2/src/kohn_sham/print_mos.irp.f

25 lines
610 B
Fortran
Raw Normal View History

2023-04-01 18:41:47 +02:00
program print_mos
implicit none
integer :: i,nx
double precision :: r(3), xmax, dx, accu
double precision, allocatable :: mos_array(:)
2023-05-01 14:00:04 +02:00
double precision:: alpha,envelop,dm_a,dm_b
2023-04-01 18:41:47 +02:00
allocate(mos_array(mo_num))
xmax = 5.d0
nx = 1000
dx=xmax/dble(nx)
r = 0.d0
alpha = 0.5d0
do i = 1, nx
2023-05-01 14:00:04 +02:00
call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
2023-04-01 18:41:47 +02:00
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))
2023-05-01 14:00:04 +02:00
write(33,'(100(F16.10,X))')r(3), mos_array(1), mos_array(2), accu, dm_a+dm_b, envelop
2023-04-01 18:41:47 +02:00
r(3) += dx
enddo
end