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qp2/src/dft_utils_in_r/kin_dens.irp.f
2019-06-13 19:07:01 +02:00

16 lines
469 B
Fortran

BEGIN_PROVIDER [double precision, kinetic_density_generalized, (n_points_final_grid)]
implicit none
integer :: i,j,m,i_point
kinetic_density_generalized = 0.d0
do i_point = 1, n_points_final_grid
do i = 1, mo_num
do j = 1, mo_num
do m = 1, 3
kinetic_density_generalized(i_point) += 0.5d0 * mos_grad_in_r_array_tranp(m,j,i_point) * mos_grad_in_r_array_tranp(m,i,i_point) * one_e_dm_mo_for_dft(j,i,1)
enddo
enddo
enddo
enddo
END_PROVIDER