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

The Lennard-Jones potential.