ia_calc_atm_vdw_energy_vl Subroutine

public subroutine ia_calc_atm_vdw_energy_vl(iatm, enrg_atm, ierr)

Calculates the pair energy of a single atom using Verlet list. The Verlet list takes care of excluded atoms.

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: iatm
real(kind=rp), intent(out) :: enrg_atm
integer, intent(out) :: ierr

Calls

proc~~ia_calc_atm_vdw_energy_vl~~CallsGraph proc~ia_calc_atm_vdw_energy_vl ia_calc_atm_vdw_energy_vl none~get_row itable_t%get_row proc~ia_calc_atm_vdw_energy_vl->none~get_row proc~ia_get_vdw_energy ia_get_vdw_energy proc~ia_calc_atm_vdw_energy_vl->proc~ia_get_vdw_energy proc~verlet_build verlet_build proc~ia_calc_atm_vdw_energy_vl->proc~verlet_build proc~ivector_get_data ivector_t%ivector_get_data none~get_row->proc~ivector_get_data 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 none~append itable_t%append proc~verlet_build->none~append none~clear~2 itable_t%clear proc~verlet_build->none~clear~2 none~is_in itable_t%is_in proc~verlet_build->none~is_in none~shrink_to_fit itable_t%shrink_to_fit proc~verlet_build->none~shrink_to_fit proc~ivector_append ivector_t%ivector_append none~append->proc~ivector_append proc~ivector_clear ivector_t%ivector_clear none~clear~2->proc~ivector_clear proc~ivector_get_val ivector_t%ivector_get_val none~is_in->proc~ivector_get_val proc~ivector_shrink_to_fit ivector_t%ivector_shrink_to_fit none~shrink_to_fit->proc~ivector_shrink_to_fit 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_calc_atm_vdw_energy_vl~~CalledByGraph proc~ia_calc_atm_vdw_energy_vl ia_calc_atm_vdw_energy_vl proc~mcm_crnk mcm_crnk proc~mcm_crnk->proc~ia_calc_atm_vdw_energy_vl proc~mcm_dspl mcm_dspl proc~mcm_dspl->proc~ia_calc_atm_vdw_energy_vl proc~mcm_sc_crnk mcm_sc_crnk proc~mcm_sc_crnk->proc~ia_calc_atm_vdw_energy_vl proc~mcs_run mcs_run proc~mcs_run->proc~mcm_crnk proc~mcs_run->proc~mcm_dspl proc~mcs_run->proc~mcm_sc_crnk program~main main program~main->proc~mcs_run