electrons elec_alpha_num integer elec_beta_num integer elec_num integer = electrons_elec_alpha_num + electrons_elec_beta_num nuclei nucl_num integer nucl_charge real (nuclei_nucl_num) nucl_coord real (nuclei_nucl_num,3) determinants det_num integer det_occ integer (mo_basis_mo_active_num,determinants_det_num,2) det_coef real (determinants_det_num) ao_basis ao_num integer ao_prim_num integer (ao_basis_ao_num) ao_nucl integer (ao_basis_ao_num) ao_power integer (ao_basis_ao_num,3) ao_prim_num_max integer = maxval(ao_basis_ao_prim_num) ao_coef real (ao_basis_ao_num,ao_basis_ao_prim_num_max) ao_expo real (ao_basis_ao_num,ao_basis_ao_prim_num_max) mo_basis mo_tot_num integer mo_coef real (ao_basis_ao_num,mo_basis_mo_tot_num) mo_classif character (mo_basis_mo_tot_num) mo_closed_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'c') mo_active_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'a') mo_virtual_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'v') mo_energy real (mo_basis_mo_tot_num) mo_occ real (mo_basis_mo_tot_num) grid point_num integer (3) step_size real (3) origin real (3) opposite real (3) num_x integer = at(grid_point_num,1) num_y integer = at(grid_point_num,2) num_z integer = at(grid_point_num,3) grid_data eplf real (grid_num_x,grid_num_y,grid_num_z) eplf_grad real (grid_num_x,grid_num_y,grid_num_z,4) eplf_lapl real (grid_num_x,grid_num_y,grid_num_z) elf real (grid_num_x,grid_num_y,grid_num_z) elf_grad real (grid_num_x,grid_num_y,grid_num_z,4) elf_lapl real (grid_num_x,grid_num_y,grid_num_z) density real (grid_num_x,grid_num_y,grid_num_z) density_grad real (grid_num_x,grid_num_y,grid_num_z,4) density_lapl real (grid_num_x,grid_num_y,grid_num_z) compute eplf logical eplf_grad logical eplf_lapl logical elf logical elf_grad logical elf_lapl logical density logical density_grad logical density_lapl logical