ia_get_vdw_energy Subroutine

public subroutine ia_get_vdw_energy(ri, rj, specs, enrg, ierr)

Calculates the energy due to a single interacting pair of atoms.

Arguments

Type IntentOptional Attributes Name
real(kind=rp), intent(in), dimension(3) :: ri

Coordinate of atom i
real(kind=rp), intent(in), dimension(3) :: rj

Coordinate of atom j
type(ia_specs_t), intent(in) :: specs
real(kind=rp), intent(out) :: enrg
integer, intent(out) :: ierr

Calls

proc~~ia_get_vdw_energy~~CallsGraph proc~ia_get_vdw_energy ia_get_vdw_energy proc~vdw_gaussian vdw_gaussian proc~ia_get_vdw_energy->proc~vdw_gaussian proc~vdw_hs vdw_hs proc~ia_get_vdw_energy->proc~vdw_hs proc~vdw_lj vdw_lj proc~ia_get_vdw_energy->proc~vdw_lj proc~vdw_sqwell vdw_sqwell proc~ia_get_vdw_energy->proc~vdw_sqwell proc~vdw_tab vdw_tab proc~ia_get_vdw_energy->proc~vdw_tab proc~spline_cubic_val spline_cubic_val proc~vdw_tab->proc~spline_cubic_val proc~spline_linear_val spline_linear_val proc~vdw_tab->proc~spline_linear_val proc~r8vec_bracket r8vec_bracket proc~spline_cubic_val->proc~r8vec_bracket proc~spline_linear_val->proc~r8vec_bracket

Called by

proc~~ia_get_vdw_energy~~CalledByGraph proc~ia_get_vdw_energy ia_get_vdw_energy proc~ia_calc_atm_vdw_energy ia_calc_atm_vdw_energy proc~ia_calc_atm_vdw_energy->proc~ia_get_vdw_energy proc~ia_calc_atm_vdw_energy_vl ia_calc_atm_vdw_energy_vl proc~ia_calc_atm_vdw_energy_vl->proc~ia_get_vdw_energy proc~ia_calc_vdw_energy ia_calc_vdw_energy proc~ia_calc_vdw_energy->proc~ia_get_vdw_energy proc~ia_calc_vdw_energy_vl ia_calc_vdw_energy_vl proc~ia_calc_vdw_energy_vl->proc~ia_get_vdw_energy proc~ia_calc_energy ia_calc_energy proc~ia_calc_energy->proc~ia_calc_vdw_energy proc~ia_calc_energy->proc~ia_calc_vdw_energy_vl proc~mcm_crnk mcm_crnk proc~mcm_crnk->proc~ia_calc_atm_vdw_energy proc~mcm_crnk->proc~ia_calc_atm_vdw_energy_vl proc~mcm_dbl_pivot mcm_dbl_pivot proc~mcm_dbl_pivot->proc~ia_calc_vdw_energy proc~mcm_dspl mcm_dspl proc~mcm_dspl->proc~ia_calc_atm_vdw_energy proc~mcm_dspl->proc~ia_calc_atm_vdw_energy_vl proc~mcm_pivot mcm_pivot proc~mcm_pivot->proc~ia_calc_vdw_energy proc~mcm_res_pivot mcm_res_pivot proc~mcm_res_pivot->proc~ia_calc_vdw_energy proc~mcm_sc_crnk mcm_sc_crnk proc~mcm_sc_crnk->proc~ia_calc_atm_vdw_energy proc~mcm_sc_crnk->proc~ia_calc_atm_vdw_energy_vl proc~mcm_sc_pivot mcm_sc_pivot proc~mcm_sc_pivot->proc~ia_calc_vdw_energy proc~mcs_run mcs_run proc~mcs_run->proc~ia_calc_energy proc~mcs_run->proc~mcm_crnk proc~mcs_run->proc~mcm_dbl_pivot proc~mcs_run->proc~mcm_dspl proc~mcs_run->proc~mcm_pivot proc~mcs_run->proc~mcm_res_pivot proc~mcs_run->proc~mcm_sc_crnk proc~mcs_run->proc~mcm_sc_pivot program~main main program~main->proc~mcs_run