espressopp.interaction.ReactionFieldGeneralized

This class provides methods to compute forces and energies of the generalized reaction field.

\[U = PQ\left( \frac{1}{d} - \frac{\left(1 + \frac{(\varepsilon_1 - 4 \varepsilon_2)(1 + \kappa r_c) - 2 \varepsilon_2 \kappa {r_c}^2} {(\varepsilon_1 + 2 \varepsilon_2)(1 + \kappa r_c) + \varepsilon_2 \kappa {r_c}^2}\right)}{r_c^3 2} \cdot d^2 - \frac{3 \varepsilon_2}{r_c(2 \varepsilon_2 + 1)}\right)\]

where P is a prefactor, Q is the product of the charges of the two particles, d is their distance from each other, and \(r_c\) the cutoff-radius.

espressopp.interaction.ReactionFieldGeneralized(prefactor, kappa, epsilon1, epsilon2, cutoff, shift)

Defines a ReactionFieldGeneralized potential.

Parameters:

  • prefactor (real) – (default: 1.0) prefactor

  • kappa (real) – (default: 0.0) kappa parameter

  • epsilon1 (real) – (default: 1.0) epsilon1 parameter

  • epsilon2 (real) – (default: 80.0) epsilon2 parameter

  • cutoff (real or "infinity") – (default: infinity) cutoff

  • shift (real or "auto") – (default: “auto”) shift

espressopp.interaction.VerletListReactionFieldGeneralized(vl)

Defines a verletlist-based interaction using a ReactionFieldGeneralized potential.

Parameters:

vl (std::shared_ptr<VerletList>) – Verletlist object

espressopp.interaction.VerletListReactionFieldGeneralized.getPotential(type1, type2)

Gets the ReactionFieldGeneralized interaction potential for interacting particles of type1 and type2.

Parameters:

  • type1 (int) – particle type 1

  • type2 (int) – particle type 2

Return type:

std::shared_ptr<ReactionFieldGeneralized>

espressopp.interaction.VerletListReactionFieldGeneralized.setPotential(type1, type2, potential)

Sets the ReactionFieldGeneralized interaction potential for interacting particles of type1 and type2.

Parameters:

  • type1 (int) – particle type 1

  • type2 (int) – particle type 2

  • potential (std::shared_ptr<ReactionFieldGeneralized>) – ReactionFieldGeneralized potential object

espressopp.interaction.VerletListAdressReactionFieldGeneralized(vl, fixedtupleList)

Defines a verletlist-based AdResS interaction using a ReactionFieldGeneralized potential for the AT and a tabulated potential for the CG interaction.

Parameters:

  • vl (std::shared_ptr<VerletListAdress>) – Verletlist AdResS object

  • fixedtupleList (std::shared_ptr<FixedTupleListAdress>) – FixedTupleList object

espressopp.interaction.VerletListAdressReactionFieldGeneralized.setPotentialAT(type1, type2, potential)

Sets the ReactionFieldGeneralized interaction potential for interacting AT particles of type1 and type2.

Parameters:

  • type1 (int) – particle type 1

  • type2 (int) – particle type 2

  • potential (std::shared_ptr<ReactionFieldGeneralized>) – ReactionFieldGeneralized potential object

espressopp.interaction.VerletListAdressReactionFieldGeneralized.setPotentialCG(type1, type2, potential)

Sets the Tabulated interaction potential for interacting CG particles of type1 and type2.

Parameters:

  • type1 (int) – particle type 1

  • type2 (int) – particle type 2

  • potential (std::shared_ptr<Tabulated>) – tabulated interaction potential object

espressopp.interaction.VerletListAdressATReactionFieldGeneralized(vl, fixedtupleList)

Defines only the AT part of a verletlist-based AdResS interaction using a ReactionFieldGeneralized potential for the AT interaction.

Parameters:

  • vl (std::shared_ptr<VerletListAdress>) – Verletlist AdResS object

  • fixedtupleList (std::shared_ptr<FixedTupleListAdress>) – FixedTupleList object

espressopp.interaction.VerletListAdressATReactionFieldGeneralized.setPotential(type1, type2, potential)

Sets the AT potential in VerletListAdressATReactionFieldGeneralized interaction for interacting AT particles of type1 and type2.

Parameters:

  • type1 (int) – particle type 1

  • type2 (int) – particle type 2

  • potential (std::shared_ptr<ReactionFieldGeneralized>) – ReactionFieldGeneralized potential object

espressopp.interaction.VerletListAdressATReactionFieldGeneralized.getPotential(type1, type2)

Gets the AT potential in VerletListAdressATReactionFieldGeneralized interaction for interacting AT particles of type1 and type2.

Parameters:

  • type1 (int) – particle type 1

  • type2 (int) – particle type 2

Return type:

std::shared_ptr<ReactionFieldGeneralized>

espressopp.interaction.VerletListHadressReactionFieldGeneralized(vl, fixedtupleList)

Defines a verletlist-based H-AdResS interaction using a ReactionFieldGeneralized potential for the AT and a tabulated potential for the CG interaction.

Parameters:

  • vl (std::shared_ptr<VerletListAdress>) – Verletlist AdResS object

  • fixedtupleList (std::shared_ptr<FixedTupleListAdress>) – FixedTupleList object

espressopp.interaction.VerletListHadressReactionFieldGeneralized.setPotentialAT(type1, type2, potential)

Sets the ReactionFieldGeneralized interaction potential for interacting AT particles of type1 and type2.

Parameters:

  • type1 (int) – particle type 1

  • type2 (int) – particle type 2

  • potential (std::shared_ptr<ReactionFieldGeneralized>) – ReactionFieldGeneralized potential object

espressopp.interaction.VerletListHadressReactionFieldGeneralized.setPotentialCG(type1, type2, potential)

Sets the Tabulated interaction potential for interacting CG particles of type1 and type2.

Parameters:

  • type1 (int) – particle type 1

  • type2 (int) – particle type 2

  • potential (std::shared_ptr<Tabulated>) – tabulated interaction potential object

espressopp.interaction.VerletListHadressATReactionFieldGeneralized(vl, fixedtupleList)

Defines only the AT part of a verletlist-based H-AdResS interaction using a ReactionFieldGeneralized potential for the AT interaction.

Parameters:

  • vl (std::shared_ptr<VerletListAdress>) – Verletlist AdResS object

  • fixedtupleList (std::shared_ptr<FixedTupleListAdress>) – FixedTupleList object

espressopp.interaction.VerletListHadressATReactionFieldGeneralized.setPotential(type1, type2, potential)

Sets the AT potential in VerletListHadressATReactionFieldGeneralized interaction for interacting particles of type1 and type2.

Parameters:

  • type1 (int) – particle type 1

  • type2 (int) – particle type 2

  • potential (std::shared_ptr<ReactionFieldGeneralized>) – ReactionFieldGeneralized potential object

espressopp.interaction.VerletListHadressATReactionFieldGeneralized.getPotential(type1, type2)

Gets the AT potential in VerletListHadressATReactionFieldGeneralized interaction for interacting particles of type1 and type2.

Parameters:

  • type1 (int) – particle type 1

  • type2 (int) – particle type 2

Return type:

std::shared_ptr<ReactionFieldGeneralized>

espressopp.interaction.CellListReactionFieldGeneralized(stor)

Defines a CellList-based interaction using a ReactionFieldGeneralized potential.

Parameters:

stor (std::shared_ptr <storage::Storage>) – storage object

espressopp.interaction.CellListReactionFieldGeneralized.setPotential(type1, type2, potential)

Sets the ReactionFieldGeneralized interaction potential for interacting particles of type1 and type2.

Parameters:

  • type1 (int) – particle type 1

  • type2 (int) – particle type 2

  • potential (std::shared_ptr<ReactionFieldGeneralized>) – ReactionFieldGeneralized potential object

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

The ReactionFieldGeneralized potential.