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 –