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casm-bset

  • Installation
  • Usage
  • Reference
  • Bibliography
  • GitHub
  • PyPI
  • Installation
  • Usage
  • Reference
  • Bibliography
  • GitHub
  • PyPI

Section Navigation

  • Quickstart
  • Basis function specifications
  • Usage

Usage#

Using casm-bset:

  • Quickstart
    • Construct ClexBasisSpecs
    • Write clexulator source code
    • Compiling and constructing a clexulator
    • Evaluating correlations
    • Evaluating a cluster expansion
    • Calculate the effect of changes in DoF values
  • Basis function specifications
    • Selection of degrees of freedom (DoF)
    • DoF specifications
    • Occupation site basis functions
      • Formulation
      • Symmetry
      • Specification
        • Chebychev occupation site basis functions
        • Occupation site basis functions
        • Occupation site basis functions - with choice of reference occupant
        • Composition-centered site basis functions
        • Directly-set site basis functions
      • Magnetic spin site basis functions
    • Maximum polynomial order
    • Examples
      • Occupation DoF
        • Example: Chebychev site basis functions
        • Example: Occupation site basis functions
        • Example: Composition-centered site basis functions
        • Example: Directly set site basis function values
      • Strain DoF
        • Example: Hencky strain DoF
      • Strain and occupation DoF
        • Example: Coupled strain and occupation DoF (1)
        • Example: Coupled strain and occupation DoF (2)

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