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tblite

  • Installation
  • Tutorials
    • Single point calculations
    • Running Calculations from Python
    • Geometry optimizations in Python
    • Parameter optimization
    • Running tblite in parallel
  • Properties
    • xtbml
      • Geometry-based atomistic properties
      • Density-based atomistic properties
      • Energy-based atomistic properties
      • Orbital-energy-based atomistic properties
  • Integrations
    • Usage in xtb
    • Usage in DFTB+
    • Usage in QCxMS
    • Usage in ASE
  • Specification
    • Built-in methods
    • Hamiltonian Specification
    • Repulsive contributions
    • Electrostatic interactions
    • London dispersion interactions
    • Solvation
    • Parameter file
  • API
    • Fortran API
      • Full reference
    • C API
    • Python API
  • Repository
  • Suggest edit

Public API documentation

Public API documentation#

  • Fortran API
    • Full reference
    • Handling of geometries and structure
    • Error handling
    • Calculation context
    • Work partitioning
    • Distributing over MPI
    • Distributing the diagonalization
    • High-level interface
  • C API
    • Main header
      • tblite_delete
      • tblite_check
    • Version query
    • Macro definitions
    • Error handler
    • Context handler
    • Molecular structure data
    • Calculator instance
    • Interaction container
    • Result container
    • Parametrization records
    • Table data structure
    • Work partitioning
  • Python API
    • Library interface
      • Structure
        • Structure
          • Structure.update()
      • Calculator
        • Calculator
          • Calculator.add()
          • Calculator.get()
          • Calculator.set()
          • Calculator.singlepoint()
      • Result
        • Result
          • Result.dict()
          • Result.get()
          • Result.load()
          • Result.save()
          • Result.set()

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Parameter file

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Fortran API

By Sebastian Ehlert

© Copyright 2021-2026, Sebastian Ehlert.