espressopp.interaction.TersoffTripleTerm

This class provides methods to compute forces and energies of the Tersoff Triple Term potential.

\[U = f_{C_j} f_A \left(1 + \left(\beta f_{C_k} \gamma \left(1 + \frac{c_2}{d_2} - \frac{c_2}{d_2 + \left(\frac{r_{12} r_{32}}{|r_{12}| |{r_{32}}|} - cos(\theta_0)\right)^2}\right) \left(e^{\lambda_3 (|r_{12}| - |r_{32}|)}\right)^m\right)^n\right)^{-\frac{1}{2n}}\]

espressopp.interaction.VerletListTersoffTripleTerm(system, vl3)

Parameters:

• system

• vl3

espressopp.interaction.VerletListTersoffTripleTerm.getPotential(type1, type2, type3)

Parameters:

• type1

• type2

• type3

Return type:

espressopp.interaction.VerletListTersoffTripleTerm.getVerletListTriple()

Return type:

A Python list of lists.

espressopp.interaction.VerletListTersoffTripleTerm.setPotential(type1, type2, type3, potential)

Parameters:

• type1

• type2

• type3

• potential

espressopp.interaction.FixedTripleListTersoffTripleTerm(system, ftl, potential)

Parameters:

• system

• ftl

• potential

espressopp.interaction.FixedTripleListTersoffTripleTerm.getFixedTripleList()

Return type:

A Python list of lists.

espressopp.interaction.FixedTripleListTersoffTripleTerm.setPotential(type1, type2, type3, potential)

Parameters:

• type1

• type2

• type3

• potential