Welcome to Cij’s documentation!

Cij is a program that calculates elastic and accoustic properties of minerals at finite temperature.

For users

• Installation
• Command-line tools
• Building input
• Output parameters
• Frequently asked questions (FAQ)

Tutorials

• Conventions for using multi-demensional arrays
• Tutorials
  • Plotting elasticity and accoustic velocities at high PT with qha-cij
  • Checking interpolation of phonon modes
  • Unit handling and unit conversions in qha-cij
  • The Voigt notation of strain and elastic modulus
  • Concepts for Diagonalization of strain
  • Resolving the ordering and dependencies between shear elastic modulus
  • Symmetries table for elastic tensor

For developers

• API Documentation
  • The core of thermoelasticity calculator: cij.core
    • The cij calculator cij.core.calculator module
      • Calculator
      • CijPressureBaseInterface
      • CijPressureBaseModulusInterface
      • CijVolumeBaseInterface
    • The elastic moduli as a whole
      • FullThermalElasticModulus
    • The phonon contribution tasks module
      • PhononContributionTask
      • PhononContributionTaskList
      • PhononContributionTaskParams
      • PhononContributionTaskResults
    • The phonon contribution module
      • Longitudinal and off-diagonal phonon contribution
      • Shear phonon contribution
    • Phonon frequency interpolation
      • interpolate_mode_krogh()
      • interpolate_mode_lagrange()
      • interpolate_mode_lsq_poly()
      • interpolate_mode_ppoly()
      • interpolate_mode_spline()
      • interpolate_modes()
      • lstsq_polyfit()
    • Adapter layer for QHA
      • QHACalculator
      • QHACalculatorAdapter
      • QHAPressureBaseInterface
      • QHAVolumeBaseInterface
  • Input and output: cij.io
    • Reading configuration: cij.io.config
      • apply_default_config()
      • read_config()
      • update_config()
      • validate_config()
    • Traditional I/O
      • read_elast_data()
      • read_energy()
      • Traditional QHA input: qha_input
      • Traditional QHA tabular output: qha_output
      • Traditional elast tabular output: elast_dat
    • apply_default_config()
    • read_config()
  • Plotting helper cij.plot
    • ModePlotter
      • ModePlotter.add_pressure_ticks()
      • ModePlotter.plot_modes()
      • ModePlotter.qha_input
      • ModePlotter.v_array
      • ModePlotter.volumes
    • Plotter
      • Plotter.index_p()
      • Plotter.index_t()
      • Plotter.p_indices
      • Plotter.plot_cij_p()
      • Plotter.plot_cij_p_with()
      • Plotter.plot_cij_t_with()
    • color_x()
    • Checking mode interpolation results
      • ModePlotter
    • Plotting task dependencies
      • make_legend()
      • plot_phonon_contribution_dependencies()
      • plot_tasklist_dependencies()
  • Physical unit handling: the cij.util.units module
    • convert_unit()
  • Standard and voigt subscripts: the cij.util.voigt module
    • C_
    • E_
    • ElasticModulusCalculationType
      • ElasticModulusCalculationType.LONGITUDINAL
      • ElasticModulusCalculationType.OFF_DIAGONAL
      • ElasticModulusCalculationType.SHEAR
    • ModulusRepresentation
      • ModulusRepresentation.calc_type
      • ModulusRepresentation.create()
      • ModulusRepresentation.from_standard()
      • ModulusRepresentation.from_voigt()
      • ModulusRepresentation.i
      • ModulusRepresentation.is_longitudinal
      • ModulusRepresentation.is_off_diagonal
      • ModulusRepresentation.is_shear
      • ModulusRepresentation.j
      • ModulusRepresentation.multiplicity
      • ModulusRepresentation.s
      • ModulusRepresentation.standard
      • ModulusRepresentation.v
      • ModulusRepresentation.voigt
    • StrainRepresentation
      • StrainRepresentation.create()
      • StrainRepresentation.from_standard()
      • StrainRepresentation.from_voigt()
      • StrainRepresentation.i
      • StrainRepresentation.j
      • StrainRepresentation.s
      • StrainRepresentation.standard
      • StrainRepresentation.v
      • StrainRepresentation.voigt
  • Automatic filling of the Cij tensor based on symmetry: the cij.util.fill module
    • fill_cij()
  • Miscellaneous functions: cij.misc
    • evec_disp2eig()
    • evec_load()
    • evec_sort()

Indices and tables

• Index

• Module Index

• Search Page