vdw_lj_set Subroutine

private subroutine vdw_lj_set(params, eps, sigma, rcut)

Setter for 12-6 LJ (truncated & force-shifted) interaction.

The potential U is given by:

   V = 4*eps*[(r/sigma)^12 - (r/sigma)^6]  
   U = V - V(rcut) - (r - rcut)*dV/dr, r < rcut,
       0, r >= rcut

where dV/dr is evaluated at r = rcut.

User-set parameters:

  • params(1) = eps
  • params(2) = sigma
  • params(3) = rcut

Internally stored parameters:

  • params(4) = V(rcut)
  • params(5) = dV/dr(rcut)

Arguments

Type IntentOptional Attributes Name
real(kind=rp), intent(inout), dimension(:) :: params
real(kind=rp), intent(in), optional :: eps
real(kind=rp), intent(in), optional :: sigma
real(kind=rp), intent(in), optional :: rcut

Called by

proc~~vdw_lj_set~~CalledByGraph proc~vdw_lj_set vdw_lj_set proc~ia_vdw_setup ia_vdw_setup proc~ia_vdw_setup->proc~vdw_lj_set proc~ia_setup ia_setup proc~ia_setup->proc~ia_vdw_setup proc~run run proc~run->proc~ia_setup program~main main program~main->proc~run