vdw_lj_coul Subroutine

  1. ia_vdw_m.f90
  2. ia_vdw_m
  3. vdw_lj_coul

private pure subroutine vdw_lj_coul(r, qiqj, params, enrg, frc)

Evaluates the potential and its derivative for Coulombic interaction combined with 12-6 LJ (cut & shifted). See vdw_lj_coul_set.

Arguments

Type IntentOptional AttributesName
real(kind=rp), intent(in) :: r
real(kind=rp), intent(in) :: qiqj
real(kind=rp), intent(in), dimension(:):: params
real(kind=rp), intent(out) :: enrg
real(kind=rp), intent(out) :: frc

Called by

proc~~vdw_lj_coul~~CalledByGraph proc~vdw_lj_coul vdw_lj_coul proc~ia_get_vdw_force ia_get_vdw_force proc~ia_get_vdw_force->proc~vdw_lj_coul proc~ia_add_vdw_forces ia_add_vdw_forces proc~ia_add_vdw_forces->proc~ia_get_vdw_force proc~ia_calc_forces ia_calc_forces proc~ia_calc_forces->proc~ia_add_vdw_forces proc~calc_drift calc_drift proc~calc_drift->proc~ia_calc_forces proc~integrate_em integrate_em proc~integrate_em->proc~calc_drift proc~se_fval se_fval proc~se_fval->proc~calc_drift proc~bds_run bds_run proc~bds_run->proc~integrate_em proc~run run proc~run->proc~bds_run program~main main program~main->proc~run

Contents

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