ia_get_vdw_force Subroutine

public subroutine ia_get_vdw_force(rij_mag, qi, qj, sty, params, enrg, frc, ierr)

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

Arguments

Type IntentOptional Attributes Name
real(kind=rp), intent(in) :: rij_mag

Distance between two atoms
real(kind=rp), intent(in) :: qi

Charge on atom i
real(kind=rp), intent(in) :: qj

Charge on atom j
integer, intent(in) :: sty

Style of vdw interaction
real(kind=rp), intent(in), dimension(:) :: params

Parameters for vdw interaction
real(kind=rp), intent(out) :: enrg

Energy
real(kind=rp), intent(out) :: frc

Derivative of the potential. This is the magnitude of force due to this potential.
integer, intent(out) :: ierr

Error flag

Calls

proc~~ia_get_vdw_force~~CallsGraph proc~ia_get_vdw_force ia_get_vdw_force proc~vdw_cosine vdw_cosine proc~ia_get_vdw_force->proc~vdw_cosine proc~vdw_dpd vdw_dpd proc~ia_get_vdw_force->proc~vdw_dpd proc~vdw_gaussian vdw_gaussian proc~ia_get_vdw_force->proc~vdw_gaussian proc~vdw_lj vdw_lj proc~ia_get_vdw_force->proc~vdw_lj proc~vdw_lj_coul vdw_lj_coul proc~ia_get_vdw_force->proc~vdw_lj_coul proc~vdw_lj_coul_debye vdw_lj_coul_debye proc~ia_get_vdw_force->proc~vdw_lj_coul_debye

Called by

proc~~ia_get_vdw_force~~CalledByGraph proc~ia_get_vdw_force ia_get_vdw_force 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