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qp2/plugins/local/non_h_ints_mu/plot_mu_of_r.irp.f

39 lines
929 B
Fortran

program plot_mu_of_r
implicit none
read_wf = .False.
touch read_wf
call routine_print
end
subroutine routine_print
implicit none
character*(128) :: output
integer :: i_unit_output,getUnitAndOpen
output=trim(ezfio_filename)//'.mu_of_r'
i_unit_output = getUnitAndOpen(output,'w')
integer :: ipoint,nx,i
double precision :: xmax,xmin,r(3),dx,sigma
double precision :: mu_val, mu_der(3),dm_a,dm_b,grad,grad_dm_a(3), grad_dm_b(3)
xmax = 5.D0
xmin = -5.D0
nx = 10000
dx = (xmax - xmin)/dble(nx)
r = 0.d0
r(1) = xmin
do ipoint = 1, nx
call mu_r_val_and_grad(r, r, mu_val, mu_der)
call density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_dm_b)
sigma = 0.d0
do i = 1,3
sigma += grad_dm_a(i)**2
enddo
sigma=dsqrt(sigma)
grad = mu_der(1)**2 + mu_der(2)**2 + mu_der(3)**2
grad = dsqrt(grad)
write(i_unit_output,'(100(F16.7,X))')r(1),mu_val,dm_a+dm_b,grad,sigma/dm_a
r(1) += dx
enddo
end