espressopp.interaction.StillingerWeberPairTermCapped¶
This class provides methods to compute forces and energies of 2 body term of Stillinger-Weber potential.
If the distance is smaller than the cap-radius:
\[U = A [ d_{12}^{-p} (B - 1) ] e^{ \frac{1}{d_{12}-r_c}}\]
where \(r_c\) is the cutoff-radius.
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espressopp.interaction.
StillingerWeberPairTermCapped
(A, B, p, q, epsilon, sigma, cutoff, caprad)¶ Parameters: - A –
- B –
- p –
- q –
- epsilon (real) – (default: 1.0)
- sigma (real) – (default: 1.0)
- cutoff – (default: infinity)
- caprad (real) – (default: 0.0)
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espressopp.interaction.
VerletListStillingerWeberPairTermCapped
(vl)¶ Parameters: vl –
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espressopp.interaction.VerletListStillingerWeberPairTermCapped.
getCaprad
()¶ Return type:
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espressopp.interaction.VerletListStillingerWeberPairTermCapped.
getPotential
(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
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espressopp.interaction.VerletListStillingerWeberPairTermCapped.
getVerletList
()¶ Return type: A Python list of lists.
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espressopp.interaction.VerletListStillingerWeberPairTermCapped.
setPotential
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.
VerletListAdressStillingerWeberPairTermCapped
(vl, fixedtupleList)¶ Parameters: - vl –
- fixedtupleList –
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espressopp.interaction.VerletListAdressStillingerWeberPairTermCapped.
setPotentialAT
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.VerletListAdressStillingerWeberPairTermCapped.
setPotentialCG
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.
VerletListHadressStillingerWeberPairTermCapped
(vl, fixedtupleList)¶ Parameters: - vl –
- fixedtupleList –
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espressopp.interaction.VerletListHadressStillingerWeberPairTermCapped.
setPotentialAT
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.VerletListHadressStillingerWeberPairTermCapped.
setPotentialCG
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.
CellListStillingerWeberPairTermCapped
(stor)¶ Parameters: stor –
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espressopp.interaction.CellListStillingerWeberPairTermCapped.
setPotential
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.
FixedPairListStillingerWeberPairTermCapped
(system, vl, potential)¶ Parameters: - system –
- vl –
- potential –
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espressopp.interaction.FixedPairListStillingerWeberPairTermCapped.
setPotential
(potential)¶ Parameters: potential –
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class
espressopp.interaction.StillingerWeberPairTermCapped.
StillingerWeberPairTermCapped
¶ The Lennard-Jones potential.