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.

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)

espressopp.interaction.VerletListStillingerWeberPairTermCapped(vl)
Parameters:

vl

espressopp.interaction.VerletListStillingerWeberPairTermCapped.getCaprad()
Return type:

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

  • type1

  • type2

Return type:

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

A Python list of lists.

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

  • type1

  • type2

  • potential

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

  • vl

  • fixedtupleList

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

  • type1

  • type2

  • potential

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

  • type1

  • type2

  • potential

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

  • vl

  • fixedtupleList

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

  • type1

  • type2

  • potential

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

  • type1

  • type2

  • potential

espressopp.interaction.CellListStillingerWeberPairTermCapped(stor)
Parameters:

stor

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

  • type1

  • type2

  • potential

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

  • system

  • vl

  • potential

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

potential

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

The Lennard-Jones potential.