espressopp.ParallelTempering

espressopp.ParallelTempering(NumberOfSystems, RNG)
Parameters:
  • NumberOfSystems (int) – (default: 4)
  • RNG – (default: None)
espressopp.ParallelTempering.endDefiningSystem(n)
Parameters:n
Return type:
espressopp.ParallelTempering.exchange()
Return type:
espressopp.ParallelTempering.getNumberOfCPUsPerSystem()
Return type:
espressopp.ParallelTempering.getNumberOfSystems()
Return type:
espressopp.ParallelTempering.run(nsteps)
Parameters:nsteps
Return type:
espressopp.ParallelTempering.setAnalysisE(analysisE)
Parameters:analysisE
espressopp.ParallelTempering.setAnalysisNPart(analysisNPart)
Parameters:analysisNPart
espressopp.ParallelTempering.setAnalysisT(analysisT)
Parameters:analysisT
espressopp.ParallelTempering.setIntegrator(integrator, thermostat)
Parameters:
  • integrator
  • thermostat
espressopp.ParallelTempering.startDefiningSystem(n)
Parameters:n
Return type: