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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

Index

A | C | D | G | I | L | M | R | S | T | U

A

  • add() (tblite.interface.Calculator method)

C

  • calculate() (tblite.ase.TBLite method)
  • Calculator (class in tblite.interface)

D

  • default_parameters (tblite.ase.TBLite attribute)
  • dict() (tblite.interface.Result method)

G

  • get() (tblite.interface.Calculator method)
    • (tblite.interface.Result method)

I

  • implemented_properties (tblite.ase.TBLite attribute)

L

  • load() (tblite.interface.Result method)

M

  • module
    • tblite
    • tblite.ase
    • tblite.interface

R

  • reset() (tblite.ase.TBLite method)
  • Result (class in tblite.interface)

S

  • save() (tblite.interface.Result method)
  • set() (tblite.ase.TBLite method)
    • (tblite.interface.Calculator method)
    • (tblite.interface.Result method)
  • singlepoint() (tblite.interface.Calculator method)
  • Structure (class in tblite.interface)

T

  • tblite
    • module
  • TBLite (class in tblite.ase)
  • tblite.ase
    • module
  • tblite.interface
    • module
  • tblite_check (C macro)
  • tblite_delete (C macro)

U

  • update() (tblite.interface.Structure method)

By Sebastian Ehlert

© Copyright 2021-2026, Sebastian Ehlert.