espressopp.interaction.TersoffPairTerm

This class provides methods to compute forces and energies of 2 body term of Tersoff potential.

if \(d_{12} > R + D\)

\[U = 0\]

if \(d_{12} < R - D\)

\[U = A e^{-\lambda1 d_{12}}\]

else

\[U = \frac{1}{2}\left(1 - sin\left(\frac{\pi}{4D}\left(d_{12}-R\right)\right)\right) A e^{-\lambda_1 d_{12}}\]
espressopp.interaction.TersoffPairTerm(A, lambda1, R, D, cutoff)
Parameters:

  • A

  • lambda1

  • R

  • D

  • cutoff – (default: infinity)

espressopp.interaction.VerletListTersoffPairTerm(vl)
Parameters:

vl

espressopp.interaction.VerletListTersoffPairTerm.getPotential(type1, type2)
Parameters:

  • type1

  • type2

Return type:

espressopp.interaction.VerletListTersoffPairTerm.getVerletList()
Return type:

A Python list of lists.

espressopp.interaction.VerletListTersoffPairTerm.setPotential(type1, type2, potential)
Parameters:

  • type1

  • type2

  • potential

espressopp.interaction.CellListTersoffPairTerm(stor)
Parameters:

stor

espressopp.interaction.CellListTersoffPairTerm.setPotential(type1, type2, potential)
Parameters:

  • type1

  • type2

  • potential

espressopp.interaction.FixedPairListTersoffPairTerm(system, vl, potential)
Parameters:

  • system

  • vl

  • potential

espressopp.interaction.FixedPairListTersoffPairTerm.setPotential(potential)
Parameters:

potential

class espressopp.interaction.TersoffPairTerm.TersoffPairTerm(*args, **kwds)

The Lennard-Jones potential.