mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-16 17:35:42 +02:00
26 lines
664 B
Fortran
26 lines
664 B
Fortran
double precision function ex_lda(rho)
|
|
include 'constants.include.F'
|
|
implicit none
|
|
double precision, intent(in) :: rho
|
|
ex_lda = cst_lda * rho**(c_4_3)
|
|
|
|
end
|
|
|
|
BEGIN_PROVIDER [double precision, lda_exchange, (N_states)]
|
|
implicit none
|
|
integer :: i,j,k,l
|
|
double precision :: ex_lda
|
|
do l = 1, N_states
|
|
lda_exchange(l) = 0.d0
|
|
do j = 1, nucl_num
|
|
do i = 1, n_points_radial_grid
|
|
do k = 1, n_points_integration_angular
|
|
lda_exchange(l) += final_weight_functions_at_grid_points(k,i,j) * &
|
|
(ex_lda(one_body_dm_mo_alpha_at_grid_points(k,i,j,l)) + ex_lda(one_body_dm_mo_beta_at_grid_points(k,i,j,l)))
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|