Light-weight tight-binding framework

This pages describe the usage and functionality of tblite tight-binding framework. The tblite project aims to provide an efficent and uniform interface to the (extended) tight-binding Hamiltonians.

Important

This project does not provide a complete atomistic simulation environment, but the tools to build one. If you are looking for a simulation environment that provides the functionality available in tblite, checkout the available integrations.

• Installation
  • Installing from conda
  • FreeBSD Port
  • Building from source
    • Meson based build
    • CMake based build
    • Fpm based build
  • Python extension module
    • Using pip
    • Using meson
  • Supported Compilers
• Tutorials
  • Single point calculations
    • Calculating with the standalone
      • Energy evaluation with different methods
      • Calculating derivatives
  • Running Calculations from Python
    • Installing the Package
    • First calculation
    • HOMO-LUMO gap
    • Computing ionization potential
    • Fukui indices from partial charges
    • Localizing frontier orbitals
    • Summary
    • Literature
  • Geometry optimizations in Python
    • Installing the package
    • First steps
    • Full optimization loop
    • Visualization
    • Summary
  • Parameter optimization
    • Setting up a fit
  • Running tblite in parallel
    • Parallelisation using the python API
• Properties
  • xtbml
    • How to compute properties
      • Geometry-based atomistic properties
      • Extended geometry-based properties
      • Density-based atomistic properties
      • Extended density-based properties
      • Energy-based atomistic properties
      • Extended energy-based properties
      • Orbital-energy-based atomistic properties
      • Extended orbital-energy-based atomistic properties
• Integrations
  • Usage in xtb
    • Literature
  • Usage in DFTB+
    • Installing DFTB+ and the tblite library
    • Input structure
    • Literature
  • Usage in QCxMS
    • Literature
  • Usage in ASE
    • ASE calculator
      • TBLite
        • TBLite.calculate()
        • TBLite.default_parameters
        • TBLite.implemented_properties
        • TBLite.reset()
        • TBLite.set()
• Specification
  • Built-in methods
  • Hamiltonian Specification
    • Basis set definition
      • Spherical harmonics ordering
    • Potential definition
    • Overlap integrals
      • Atomic partial charges
    • Dipole moment integrals
      • Cumulative dipole moments
    • Quadrupole moment integrals
      • Cumulative quadrupole moments
    • Literature
  • Repulsive contributions
    • Effective coulombic repulsion
  • Electrostatic interactions
    • Second order
      • Isotropic electrostatics
        • Klopman–Ohno kernel
        • γ-functional kernel
      • Anisotropic electrostatics
    • Third order
  • London dispersion interactions
    • D3 dispersion model
    • D4 dispersion model
    • Literature
  • Solvation
    • ALPB solvation model
    • GBSA solvation model
    • CPCM solvation model
    • Solution state correction
    • Literature
  • Parameter file
    • TOML quickstart
    • Meta section
    • Hamiltonian section
    • Dispersion section
    • Repulsion section
    • Halogen section
    • Charge section
      • Klopman–Ohno electrostatic
      • DFTB γ-functional electrostatic
    • Thirdorder section
    • Multipole section
    • Element records
• API
  • Fortran API
    • Full reference
    • Handling of geometries and structure
    • Error handling
    • Calculation context
    • High-level interface
  • C API
    • Main header
      • tblite_delete
      • tblite_check
    • Version query
      • tblite_get_version()
    • Macro definitions
      • TBLITE_API_ENTRY
      • TBLITE_API_CALL
    • Error handler
      • tblite_error
      • tblite_new_error()
      • tblite_delete_error()
      • tblite_check_error()
      • tblite_clear_error()
      • tblite_get_error()
      • tblite_set_error()
    • Context handler
      • tblite_context
      • tblite_logger_callback
      • tblite_new_context()
      • tblite_delete_context()
      • tblite_check_context()
      • tblite_get_context_error()
      • tblite_set_context_logger()
      • tblite_set_context_color()
      • tblite_set_context_verbosity()
    • Molecular structure data
      • tblite_structure
      • tblite_new_structure()
      • tblite_delete_structure()
      • tblite_update_structure_geometry()
      • tblite_update_structure_charge()
      • tblite_update_structure_uhf()
    • Calculator instance
      • tblite_calculator
      • tblite_guess
        • TBLITE_GUESS_SAD
        • TBLITE_GUESS_EEQ
      • tblite_new_gfn2_calculator()
      • tblite_new_gfn1_calculator()
      • tblite_new_ipea1_calculator()
      • tblite_new_xtb_calculator()
      • tblite_delete_calculator()
      • tblite_set_calculator_accuracy()
      • tblite_set_calculator_max_iter()
      • tblite_set_calculator_mixer_damping()
      • tblite_set_calculator_guess()
      • tblite_set_calculator_temperature()
      • tblite_set_calculator_save_integrals()
      • tblite_get_calculator_shell_count()
      • tblite_get_calculator_shell_map()
      • tblite_get_calculator_angular_momenta()
      • tblite_get_calculator_orbital_count()
      • tblite_get_calculator_orbital_map()
      • tblite_get_singlepoint()
      • tblite_push_back_post_processing_str()
      • tblite_push_back_post_processing_param()
    • Interaction container
      • tblite_container
      • tblite_new_electric_field()
      • tblite_new_spin_polarization()
      • tblite_calculator_push_back()
      • tblite_delete_container()
    • Result container
      • tblite_result
      • tblite_new_result()
      • tblite_copy_result()
      • tblite_delete_result()
      • tblite_get_result_number_of_atoms()
      • tblite_get_result_number_of_shells()
      • tblite_get_result_number_of_orbitals()
      • tblite_get_result_number_of_spins()
      • tblite_get_result_energy()
      • tblite_get_result_energies()
      • tblite_get_result_gradient()
      • tblite_get_result_virial()
      • tblite_get_result_charges()
      • tblite_get_result_bond_orders()
      • tblite_get_result_dipole()
      • tblite_get_result_quadrupole()
      • tblite_get_result_orbital_energies()
      • tblite_get_result_orbital_occupations()
      • tblite_get_result_orbital_coefficients()
      • tblite_get_result_density_matrix()
      • tblite_get_result_overlap_matrix()
      • tblite_get_result_hamiltonian_matrix()
      • tblite_get_post_processing_dict()
      • tblite_save_result_wavefunction()
      • tblite_load_result_wavefunction()
    • Parametrization records
      • tblite_param
      • tblite_new_param()
      • tblite_delete_param()
      • tblite_load_param()
      • tblite_dump_param()
      • tblite_export_gfn2_param()
      • tblite_export_gfn1_param()
      • tblite_export_ipea1_param()
    • Table data structure
      • tblite_table_set_value
      • tblite_table
      • tblite_new_table()
      • tblite_delete_table()
      • tblite_table_set_double()
      • tblite_table_set_int64_t()
      • tblite_table_set_bool()
      • tblite_table_set_char()
      • tblite_table_add_table()
  • 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()