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thermoextrap 0.6.1 documentation

  • thermoextrap: Thermodynamic Extrapolation/Interpolation Library
  • Installation
  • User guide
    • Model system: 1D ideal gas in a linear external potential
    • Data Organization
    • Temperature Extrapolation/interpolation
      • Temperature independent average observable
      • Temperature dependent average observable
      • Temperature independent negative logarithm of average observable
      • Temperature dependent negative logarithm of average observable
      • Temperature interpolation
      • Macrostate distribution extrapolation
    • Extrapolation in volume and custom derivatives
    • GP Models Utilizing Derivative Information and Active Learning
      • Ideal Gas
      • Lennard-Jones macrostate distribution
      • Active learning: adsorption of a square-well fluid in a pore
  • API Reference
    • Top level API (thermoextrap)
    • Data handlers (data)
    • General extrapolation/interpolation models (models)
    • Ideal gas reference (idealgas)
    • Inverse temperature (beta) extrapolation (beta)
    • Volume extrapolation (volume)
    • Volume expansion for ideal gas (volume_idealgas)
    • Recursive interpolation (recursive_interp)
    • Adaptive interpolation (adaptive_interp)
    • Inverse temperature expansion of macrostate distribution (lnpi)
    • Gaussian process regression (gpr_active)
      • Models for Gaussian process regression (gp_models)
      • GPR utilities (active_utils)
      • GPR for ideal gas (ig_active)
    • Base classes
    • Random number generator (random)
  • License
  • Contributing
  • Credits
  • Changelog
  • Indices and tables
    • Index
    • Module Index
  • Repository
  • Open issue
  • .md

Temperature Extrapolation/interpolation

Temperature Extrapolation/interpolation#

Here, we show the use of thermoextrap to perform thermodynamic extrapolation and interpolation in inverse temperature, \(\beta = (k_{\rm B} T)^{-1}\).

  • Temperature independent average observable
  • Temperature dependent average observable
  • Temperature independent negative logarithm of average observable
  • Temperature dependent negative logarithm of average observable
  • Temperature interpolation
    • Classes used for interpolation
    • Recursive interpolation
    • Adaptive interpolation
  • Macrostate distribution extrapolation
    • Extrapolation
    • Interpolation

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Data Organization

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Temperature independent average observable

By William P. Krekelberg

© Copyright 2020, William P. Krekelberg.

Last updated on 2025-02-18.