Lennard Jones + three body Axilrod-Teller term
V = sum_ij VLJ_ij + sum_ijk Z * (1 + 3*cos(t1)*cos(t2)*cos(t3)) / (rij * rjk * rik)**3 )
where t1, t2, t3 are the internal angles of the triangle ijk
Z > 0 stabilizes linear vs. triangular geometries
Methods
| NumericalDerivative | |
| NumericalHessian | |
| getEnergy | |
| getEnergyFortran | |
| getEnergyGradient | |
| getEnergyGradientFortran | |
| getEnergyGradientHessian | |
| getEnergyGradientNumerical | |
| getEnergySlow | |
| getGradient | |
| getHessian | |
| test_potential |