espressopp.interaction.StillingerWeberPairTerm¶
This class provides methods to compute forces and energies of 2 body term of Stillinger-Weber potential.
\[U = \varepsilon A \left[ {\frac{d}{\sigma}}^{-p} (B - 1 )\right] exp\left(\frac{1}{\frac{d}{\sigma} - r_c}\right)\]
where \(r_c\) is the cutoff-radius.
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espressopp.interaction.
StillingerWeberPairTerm
(A, B, p, q, epsilon, sigma, cutoff)¶ Parameters: - A –
- B –
- p –
- q –
- epsilon (real) – (default: 1.0)
- sigma (real) – (default: 1.0)
- cutoff – (default: infinity)
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espressopp.interaction.
VerletListStillingerWeberPairTerm
(vl)¶ Parameters: vl –
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espressopp.interaction.VerletListStillingerWeberPairTerm.
getPotential
(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
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espressopp.interaction.VerletListStillingerWeberPairTerm.
getVerletList
()¶ Return type: A Python list of lists.
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espressopp.interaction.VerletListStillingerWeberPairTerm.
setPotential
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.
VerletListAdressStillingerWeberPairTerm
(vl, fixedtupleList)¶ Parameters: - vl –
- fixedtupleList –
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espressopp.interaction.VerletListAdressStillingerWeberPairTerm.
setPotentialAT
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.VerletListAdressStillingerWeberPairTerm.
setPotentialCG
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.
VerletListHadressStillingerWeberPairTerm
(vl, fixedtupleList)¶ Parameters: - vl –
- fixedtupleList –
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espressopp.interaction.VerletListHadressStillingerWeberPairTerm.
setPotentialAT
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.VerletListHadressStillingerWeberPairTerm.
setPotentialCG
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.
CellListStillingerWeberPairTerm
(stor)¶ Parameters: stor –
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espressopp.interaction.CellListStillingerWeberPairTerm.
setPotential
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.
FixedPairListStillingerWeberPairTerm
(system, vl, potential)¶ Parameters: - system –
- vl –
- potential –
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espressopp.interaction.FixedPairListStillingerWeberPairTerm.
setPotential
(potential)¶ Parameters: potential –
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class
espressopp.interaction.StillingerWeberPairTerm.
StillingerWeberPairTerm
¶ The Lennard-Jones potential.