ia_calc_vdw_energy Subroutine

public subroutine ia_calc_vdw_energy(ierr)

Calculates total energy due to short-ranged non-bonded pairwise interactions. Uses direct N^2 calculation. Will overwrite energy_vdw in module m_globals.

Arguments

Type IntentOptional Attributes Name
integer, intent(out) :: ierr

Calls

proc~~ia_calc_vdw_energy~~CallsGraph proc~ia_calc_vdw_energy ia_calc_vdw_energy none~is_in itable_t%is_in proc~ia_calc_vdw_energy->none~is_in proc~dqsort dqsort proc~ia_calc_vdw_energy->proc~dqsort proc~ia_get_vdw_energy ia_get_vdw_energy proc~ia_calc_vdw_energy->proc~ia_get_vdw_energy proc~ivector_get_val ivector_t%ivector_get_val none~is_in->proc~ivector_get_val 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_calc_vdw_energy~~CalledByGraph proc~ia_calc_vdw_energy ia_calc_vdw_energy proc~ia_calc_energy ia_calc_energy proc~ia_calc_energy->proc~ia_calc_vdw_energy proc~mcm_dbl_pivot mcm_dbl_pivot proc~mcm_dbl_pivot->proc~ia_calc_vdw_energy 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_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_dbl_pivot proc~mcs_run->proc~mcm_pivot proc~mcs_run->proc~mcm_res_pivot proc~mcs_run->proc~mcm_sc_pivot program~main main program~main->proc~mcs_run