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lammps/lib/atc/CbLjSmoothLinear.h
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CbLjSmoothLinear.h
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#ifndef CBLJSMOOTHLINEAR_H
#define CBLJSMOOTHLINEAR_H
#include <iostream>
#include <cstdlib>
#include "CbPotential.h"
namespace ATC
{
/**
* @class CbLjSmoothLinear
* @brief Class for computing Cauchy-Born quantities for a Lennard-Jones/smooth/linear material
* (A factor of one-half is already included to split the
* bond energy between atoms)
*/
class CbLjSmoothLinear : public CbPotential
{
public:
//! Constructor - initializes coefficients and enables PAIRWISE term.
CbLjSmoothLinear(double eps, double sig, double cutoff_radius)
: CbPotential(Interactions(PAIRWISE)),
A (4.0*eps*pow(sig, 12)),
B (4.0*eps*pow(sig, 6)),
rcut(cutoff_radius)
{
ricut = 1.0/rcut;
r6icut = (ricut*ricut*ricut)*(ricut*ricut*ricut);
phicut = r6icut*(A*r6icut - B);
dphicut = r6icut*ricut*(6.0*B - 12.0*A*r6icut);
}
//! Returns the cutoff readius of the LJ potential.
double cutoff_radius() const { return rcut; }
//! Returns the LJ energy between two interacting atoms (6,12).
double phi(const double &r) const
{
const double r6i = 1.0/((r*r*r)*(r*r*r));
if (r < rcut) {
return (r6i*(A*r6i - B) - phicut - (r-rcut)*dphicut);
}
else {
return 0.0;
}
}
//! Returns the first derivative of the LJ energy (7,13).
double phi_r(const double &r) const
{
const double ri = 1.0/r;
const double r6i = (ri*ri*ri)*(ri*ri*ri);
if (r < rcut) {
return (r6i*ri*(6.0*B - 12.0*A*r6i) - dphicut);
}
else {
return 0.0;
}
}
//! Returns the second derivative of the LJ energy (8,14).
double phi_rr(const double &r) const
{
const double r2i = 1.0/(r*r);
const double r6i = r2i*r2i*r2i;
if (r < rcut) {
return r6i*r2i*(13.0*12.0*A*r6i - 7.0*6.0*B);
}
else {
return 0.0;
}
}
//! Returns the third derivative of the LJ bond energy (9,15).
double phi_rrr(const double &r) const
{
const double r3i = 1.0/(r*r*r);
const double r9i = r3i*r3i*r3i;
if (r < rcut) {
return r9i*(8.0*7.0*6.0*B - 14.0*13.0*12.0*A*r3i*r3i);
}
else {
return 0.0;
}
}
const double A, B; //!< phi = Ar^-12 + Br^-6
const double rcut; //!< cutoff radius
double ricut, r6icut, phicut, dphicut;
};
}
#endif
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