espressopp.interaction.TabulatedAngular¶

espressopp.interaction.TabulatedAngular(itype, filename)¶

Parameters:	itype (int) – The interpolation type: 1 - linear, 2 - akima spline, 3 - cubic spline filename (str) – The tabulated potential filename.

espressopp.interaction.FixedTripleListTabulatedAngular(system, ftl, potential)¶

Parameters:	system (espressopp.System) – The Espresso++ system object. ftl (espressopp.FixedTripleList) – The FixedTripleList. potential (espressopp.interaction.Potential) – The potential.

espressopp.interaction.FixedTripleListTabulatedAngular.setPotential(potential)¶

Parameters:	potential (espressopp.interaction.Potential) – The potential object.

espressopp.interaction.FixedTripleListTypesTabulatedAngular(system, ftl)¶

Parameters:	system (espressopp.System) – The Espresso++ system object. ftl (espressopp.FixedTripleList) – The FixedTriple list.

espressopp.interaction.FixedTripleListTypesTabulatedAngular.setPotential(type1, type2, type3, potential)¶

Defines angular potential for interaction between particles of types type1-type2-type3.

Parameters:	type1 (int) – Type of particle 1. type2 (int) – Type of particle 2. type3 (int) – Type of particle 3. potential (espressopp.interaction.AngularPotential) – The potential to set up.

espressopp.interaction.FixedTripleListPIadressTabulatedAngular(system, ftl, fixedtupleList, potential, ntrotter, speedup)¶

Defines tabulated angular potential for interactions based on the fixedtuplelist in the context of Path Integral AdResS. When the speedup flag is set, it will use only the centroids in the classical region, otherwise all Trotter beads. In the quantum region, always all Trotter beads are used.

Parameters:

system (espressopp.System) – The Espresso++ system object.
ftl (espressopp.FixedTripleList) – The FixedTripleList.
fixedtupleList (espressopp.FixedTupleListAdress) – The FixedTupleListAdress object.
potential (espressopp.interaction.Potential) – The potential.
ntrotter (int) – The Trotter number.
speedup (bool) – Boolean flag to decide whether to use centroids in classical region or all Trotter beads

espressopp.interaction.FixedTripleListPIadressTabulatedAngular.setPotential(potential)¶

Sets the potential.

Parameters:	potential (espressopp.interaction.Potential) – The potential object.

espressopp.interaction.FixedTripleListPIadressTabulatedAngular.getPotential()¶

Gets the potential.

Returns:	the potential
Return type:	shared_ptr < Potential >

espressopp.interaction.FixedTripleListPIadressTabulatedAngular.setFixedTripleList(ftl)¶

Sets the FixedTripleList.

Parameters:	ftl (espressopp.FixedTripleList) – The FixedTripleList object.

espressopp.interaction.FixedTripleListPIadressTabulatedAngular.getFixedTripleList()¶

Gets the FixedTripleList.

Returns:	the FixedTripleList
Return type:	shared_ptr < FixedTripleList >

espressopp.interaction.FixedTripleListPIadressTabulatedAngular.setFixedTupleList(fixedtupleList)¶

Sets the FixedTupleList.

Parameters:	fixedtupleList (espressopp.FixedTupleListAdress) – The FixedTupleListAdress object.

espressopp.interaction.FixedTripleListPIadressTabulatedAngular.getFixedTupleList()¶

Gets the FixedTupleList.

Returns:	the FixedTupleList
Return type:	shared_ptr < FixedTupleListAdress >

espressopp.interaction.FixedTripleListPIadressTabulatedAngular.setNTrotter(ntrotter)¶

Sets the Trotter number NTrotter.

Parameters:	ntrotter (int) – The Trotter number.

espressopp.interaction.FixedTripleListPIadressTabulatedAngular.getNTrotter()¶

Gets the Trotter number NTrotter.

Returns:	the Trotter number
Return type:	int

espressopp.interaction.FixedTripleListPIadressTabulatedAngular.setSpeedup(speedup)¶

Sets the speedup flag.

Parameters:	speedup (bool) – The speedup flag.

espressopp.interaction.FixedTripleListPIadressTabulatedAngular.getSpeedup()¶

Gets the speedup flag.

Returns:	the speedup flag
Return type:	bool

class espressopp.interaction.TabulatedAngular.FixedTripleListPIadressTabulatedAngularLocal(system, ftl, fixedtupleList, potential, ntrotter, speedup)¶: The (local) tanulated angular interaction using FixedTriple lists.

class espressopp.interaction.TabulatedAngular.TabulatedAngular¶: The TabulatedAngular potential.