AiiDA-FLEUR
1.1
  • User’s guide
  • Developer’s guide
  • Source code Documentation (API reference)
    • Fleur input generator plug-in
    • Fleur-code plugin
    • Fleur input Data structure
    • Workflows/Workchains
    • Fleur tools/utility
AiiDA-FLEUR
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  • Source code Documentation (API reference)

Source code Documentation (API reference)¶

  • Fleur input generator plug-in
    • Fleurinputgen Calculation
    • Fleurinputgen Parser
  • Fleur-code plugin
    • Fleur Calculation
    • Fleur Parser
  • Fleur input Data structure
    • Fleur input Data structure
    • Fleurinp modifier
  • Workflows/Workchains
    • Base: Fleur-Base WorkChain
    • SCF: Fleur-Scf WorkChain
    • BandDos: Bandstructure WorkChain
    • DOS: Density of states WorkChain
    • EOS: Calculate a lattice constant
    • Relax: Relaxation of a Cystalstructure WorkChain
    • initial_cls: Caluclation of inital corelevel shifts
    • corehole: Performance of coreholes calculations
    • MAE: Force-theorem calculation of magnetic anisotropy energies
    • MAE Conv: Self-consistent calculation of magnetic anisotropy energies
    • SSDisp: Force-theorem calculation of spin spiral dispersion
    • SSDisp Conv: Self-consistent calculation of spin spiral dispersion
    • DMI: Force-theorem calculation of Dzjaloshinskii-Moriya interaction energy dispersion
  • Fleur tools/utility
    • Dealing with XML Schema files
    • Structure Data util
    • XML utility
    • Utility for LDA+U density matrix files
    • Parameter utility
      • General Parameter
      • Merge Parameter
    • Corehole/level utility
    • Common aiida utility
    • Reading in Cif files
    • IO routines
    • Common utitlity for fleur workchains
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