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.

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)

espressopp.interaction.VerletListStillingerWeberPairTerm(vl)
Parameters:

vl

espressopp.interaction.VerletListStillingerWeberPairTerm.getPotential(type1, type2)
Parameters:

  • type1

  • type2

Return type:

espressopp.interaction.VerletListStillingerWeberPairTerm.getVerletList()
Return type:

A Python list of lists.

espressopp.interaction.VerletListStillingerWeberPairTerm.setPotential(type1, type2, potential)
Parameters:

  • type1

  • type2

  • potential

espressopp.interaction.VerletListAdressStillingerWeberPairTerm(vl, fixedtupleList)
Parameters:

  • vl

  • fixedtupleList

espressopp.interaction.VerletListAdressStillingerWeberPairTerm.setPotentialAT(type1, type2, potential)
Parameters:

  • type1

  • type2

  • potential

espressopp.interaction.VerletListAdressStillingerWeberPairTerm.setPotentialCG(type1, type2, potential)
Parameters:

  • type1

  • type2

  • potential

espressopp.interaction.VerletListHadressStillingerWeberPairTerm(vl, fixedtupleList)
Parameters:

  • vl

  • fixedtupleList

espressopp.interaction.VerletListHadressStillingerWeberPairTerm.setPotentialAT(type1, type2, potential)
Parameters:

  • type1

  • type2

  • potential

espressopp.interaction.VerletListHadressStillingerWeberPairTerm.setPotentialCG(type1, type2, potential)
Parameters:

  • type1

  • type2

  • potential

espressopp.interaction.CellListStillingerWeberPairTerm(stor)
Parameters:

stor

espressopp.interaction.CellListStillingerWeberPairTerm.setPotential(type1, type2, potential)
Parameters:

  • type1

  • type2

  • potential

espressopp.interaction.FixedPairListStillingerWeberPairTerm(system, vl, potential)
Parameters:

  • system

  • vl

  • potential

espressopp.interaction.FixedPairListStillingerWeberPairTerm.setPotential(potential)
Parameters:

potential

class espressopp.interaction.StillingerWeberPairTerm.StillingerWeberPairTerm(*args, **kwds)

The Lennard-Jones potential.