program print_tcscf_energy BEGIN_DOC ! TODO : Put the documentation of the program here END_DOC implicit none print *, 'Hello world' my_grid_becke = .True. PROVIDE tc_grid1_a tc_grid1_r my_n_pt_r_grid = tc_grid1_r my_n_pt_a_grid = tc_grid1_a touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid call main() end ! --- subroutine main() implicit none double precision :: etc_tot, etc_1e, etc_2e, etc_3e PROVIDE j2e_type mu_erf PROVIDE j1e_type j1e_coef j1e_expo PROVIDE env_type env_coef env_expo print*, ' j2e_type = ', j2e_type print*, ' j1e_type = ', j1e_type print*, ' env_type = ', env_type print*, ' mu_erf = ', mu_erf etc_tot = TC_HF_energy etc_1e = TC_HF_one_e_energy etc_2e = TC_HF_two_e_energy etc_3e = 0.d0 if(three_body_h_tc) then !etc_3e = diag_three_elem_hf etc_3e = tcscf_energy_3e_naive endif print *, " E_TC = ", etc_tot print *, " E_1e = ", etc_1e print *, " E_2e = ", etc_2e print *, " E_3e = ", etc_3e return end subroutine main ! ---