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File List
Here is a list of all documented files with brief descriptions:
| include | |
| tblite | Collection of public API bindings for the tblite library |
| calculator.h | Provides a single point calculator for performing extended tight-binding computations |
| container.h | Provides an interaction container which can be added to a tblite_calculator |
| context.h | Provides a persistent configuration object to modify the behaviour of a calculation. Acts as an error handler |
| double_dictionary.h | Provides access to the double dictionary class in tblite, which gathers post processing values |
| error.h | Provides a light-weight error handler for communicating with the library |
| features.h | Access to feature flags of the tblite library |
| macros.h | General macro definitions for the tblite C API bindings |
| param.h | Provides a representation of a parametrization of an xTB Hamiltonian which can be used to instantiate a tblite_calculator object |
| result.h | Provides a storage container tblite_result for all persistent quantities produced in a calculation by tblite_get_singlepoint. The data stored in tblite_result can be used as restart data for subsequent calculations |
| solvation.h | Provides solvation specific interaction containers which can be added to a tblite_calculator |
| structure.h | The structure data tblite_structure is used to represent the system of interest in the library |
| table.h | Provides a representation of a generic table data structure |
| version.h | Provides access to the version, compatibility and features exported by this API |
| tblite.h | Provides convenience functionality for working with the C API bindings for tblite by including all relevant headers and defining general type generic macros for working with the object handles |
| src | |
| tblite | |
| api | Provides C API bindings for tblite library |
| calculator.f90 | Provides API exports for the tblite_calculator handle |
| container.f90 | Provides API exports for the tblite_container handle |
| context.f90 | Provides API exports for the tblite_context handle |
| error.f90 | Provides API exports for the tblite_error handle |
| features.f90 | Provides a stable feature query with tblite_get_feature |
| param.f90 | Provides API exports for the tblite_param handle |
| result.f90 | Provides API exports for the tblite_result handle |
| structure.f90 | Provides API exports for the tblite_structure handle |
| table.f90 | Provides API exports for the tblite_table handle |
| utils.f90 | Common utilities for all API exports |
| version.f90 | Provides a stable version query with tblite_get_version |
| basis | Contains basis set related implementations |
| ortho.f90 | Provides utilities for orthonormalizing basis functions |
| slater.f90 | Provides coefficients for contracted Gaussian type orbitals to approximate Slater type orbitals |
| type.f90 | Provides data types for managing basis set information |
| blas | Contains wrappers for the basic linear algebra subprograms |
| level1.f90 | Provides interfactes to level 1 BLAS routines |
| level2.f90 | Provides interfactes to level 2 BLAS routines |
| level3.f90 | Provides interfactes to level 3 BLAS routines |
| ceh | |
| singlepoint.f90 | Provides main entry point for performing a CEH calculation follows in close analogy the xtb singlepoint |
| classical | Contains classical correction potentials |
| halogen.f90 | Provides a classical halogen bonding correction |
| container | Proxy module for general interaction containers |
| cache.f90 | Provides a cache for use with interaction containers |
| list.f90 | Provides a collection for several interaction containers |
| type.f90 | Provides an abstract base class for interaction containers |
| context | Contains the individual components of the context manager |
| logger.f90 | Provides an abstract base class for implementing a logger |
| solver.f90 | Provides an abstract base class for an electronic solver |
| terminal.f90 | Provides a terminal class to safely use ANSI escape sequences |
| coulomb | Contains the Coulomb related interactions |
| charge | Contains the implementation of the isotropic second-order electrostatics |
| effective.f90 | Provides an effective Coulomb operator for isotropic electrostatic interactions |
| gamma.f90 | Provides the DFTB Coulomb functional for isotropic electrostatic interactions |
| type.f90 | Provides a general base class for electrostatic interactions |
| cache.f90 | Provides a cache specific for all Coulomb interactions |
| charge.f90 | Provides a reexport of the isotropic second-order electrostatic implementations |
| ewald.f90 | Provides an utilities for implementing Ewald summations |
| multipole.f90 | Provides an implemenation of a multipole based second-order electrostatic |
| thirdorder.f90 | Provides an onsite third-order electrostatic interaction |
| type.f90 | Provides a base class for all Coulombic interactions |
| data | Contains element data used for defining interactions |
| spin.f90 | Provides spin constants for all elements |
| disp | Contains implemenations for the evaluation of London-dispersion interactions |
| cache.f90 | Provides a cache for dispersion interactions |
| d3.f90 | Provides a proxy for the DFT-D3 dispersion correction |
| d4.f90 | Provides a proxy for the DFT-D4 dispersion correction |
| type.f90 | Provides a common base class for dispersion interactions |
| external | Contains external potentials |
| field.f90 | Provides interaction of charge density with external fields |
| fit | Contains routines for parameter optimization |
| newuoa.f90 | Provides the new unconstrained optimization algorithm |
| settings.f90 | Provides setting for the optimization driver |
| integral | Contains the integral evaluation implementations |
| diat_trafo.f90 | Evaluation of the diatomic scaled overlap |
| dipole.f90 | Provides evaluation of dipole moment integrals |
| multipole.f90 | Provides evaluation of multipole moment integrals |
| overlap.f90 | Provides evaluation of overlap integrals |
| trafo.f90 | Provides transformation from cartesian to spherical harmonic basis functions |
| type.f90 | Provides an integral storage container |
| io | Contains interfaces to IO formats |
| data | / Directory containing data handling modules for tblite |
| hdf5.f90 | Provides HDF5 data handling capabilities for tblite |
| npz.f90 | Provides NPZ data handling capabilities for tblite |
| type.f90 | Defines a common interface for structured array storage backends |
| numpy | Contains npy input and output routines |
| constants.f90 | Constants for npy and npz file format |
| crc32.f90 | Provide crc32 hashing function |
| load.f90 | Provides npy input routines |
| save.f90 | Provides npy output routines |
| savez.f90 | Provides npz output routines |
| utils.f90 | Provide helper routines for numpy file handling |
| zip.f90 | Provides zip implementation for numpy input/output |
| data.f90 | Provides format-independent array storage handlers |
| molden.f90 | Provides Molden wavefunction input and output support |
| numpy.f90 | Provides npy input and output routines |
| tag.f90 | Provides tagged input and output routines |
| lapack | Contains wrappers for linear algebra |
| getrf.f90 | Provides wrappers for LU factorization routines |
| getri.f90 | Provides wrappers for computing a matrix inverse |
| getrs.f90 | Provides wrappers to solve a linear equation system |
| sygvd.f90 | Provides an inverface to symmetric divide-and-conquer solver |
| mesh | Contains mesh generation routines |
| lebedev.f90 | Provides angular Lebedev-Laikov grids |
| output | Contains routines for terminal or string output generation |
| ascii.f90 | Provides routines for terminal or text file output |
| format.f90 | Provides conversion routines from intrinsic data types to string |
| property.f90 | Provides helper routines to print properties together with units |
| param | Definition of the individual components of the parametrization data |
| post_processing | Provides records for specific post-processing methods |
| molmom.f90 | Provides record for molecular multipole moments post-processing |
| type.f90 | |
| xtbml.f90 | Provides paramerts to address the xtbml features |
| charge.f90 | Provides model for the isotropic second-order electrostatic |
| dispersion.f90 | Provides model for the dispersion corrections |
| element.f90 | Provides records for the element specific parameters |
| halogen.f90 | Provides record for the halogen bonding model |
| hamiltonian.f90 | Provides parameter record for the Hamiltonian |
| mask.f90 | Provides a general mask for the complete parameters set |
| multipole.f90 | Provides a model for the anisotropic second-order electrostatic |
| post_processing.f90 | Provides a list-type container to store various post-processing records |
| repulsion.f90 | Provides a module for the repulsion interactions |
| serde.f90 | Provides a base class for serializable and deserializable data |
| thirdorder.f90 | Provides a model for the isotropic third-order electrostatic |
| post_processing | |
| xtb-ml | |
| cache.f90 | Provides a global cache for all xtb-ML features |
| list.f90 | Implements post processing conatiner list, collcting post processing methods |
| molmom.f90 | Implements the calculation of molecular moments as post processing methods |
| type.f90 | Implements post processing container abstract class, and the collection of computing caches |
| wbo.f90 | Implements the calculation of Wiberg-Mayer bond orders as post processing method |
| repulsion | Contains the repulsive interaction implementations |
| effective.f90 | Provides a screened Coulomb repulsion interaction |
| type.f90 | Provides a base class for repulsion interactions |
| scf | Contains the implementation for the self-consistent field iterations |
| mixer | Routines for implementing electronic mixing |
| broyden.f90 | Provides an electronic mixer implementation |
| input.f90 | Provides input types for electronic mixers |
| type.f90 | Base class for electronic mixing |
| diag.f90 | Provides a base class for defining diagonalization based electronic solvers |
| info.f90 | Provides a density dependence information |
| iterator.f90 | Provides the implementation of the actual self-consistent field iteractions |
| mixer.f90 | Proxy module for electronic mixing routines |
| potential.f90 | Defines a container for holding density dependent potentials |
| solver.f90 | Provides a base class for defining electronic solvers |
| solvation | Contains the implementation of the implicit solvation models |
| data | Provides solvent specific data for parametrized solvation models |
| cds.f90 | Provides ALPB/GBSA cds parameters |
| shift.f90 | Provides parameters for solvation state shift |
| alpb.f90 | Provides the analytical linearized Poission-Boltzmann model |
| born.f90 | Provides a Born radii integrator |
| cds.f90 | Provides non-polar contributions to the solvation free energy |
| data.f90 | Provides element specific data |
| input.f90 | Provides a collection of all input configurations |
| shift.f90 | Provides solvent and state specific shifts to the free energy |
| surface.f90 | Provides a surface integrator |
| type.f90 | Provides a base class for all implicit solvation models |
| wavefunction | Contains wavefunction related information |
| fermi.f90 | Provides a Fermi based electronic filling function |
| guess.f90 | Provides guesses for the wavefunction |
| mulliken.f90 | Provides Mulliken population analysis |
| restart.f90 | Read and write restart files |
| spin.f90 | Provides conversion routines to change the representation of spin-polarized densities |
| type.f90 | Provides a wavefunction type for holding density-related information |
| xtb | Routines related to the extend tight-binding Hamiltonian |
| calculator.f90 | Provides the calculator type for holding xTB Hamiltonian parametrization |
| coulomb.f90 | Provides a collection for all Coulomb related interactions |
| gfn1.f90 | Provides the parametrization for the GFN1-xTB Hamiltonian |
| gfn2.f90 | Provides the parametrization for the GFN2-xTB Hamiltonian |
| h0.f90 | Provides the effective core Hamiltonian for xTB |
| ipea1.f90 | Provides the parametrization for the IPEA1-xTB Hamiltonian |
| singlepoint.f90 | Provides main entry point for performing single point calculations with a #xtb_calculator instance |
| spec.f90 | Provides generator base class for Hamiltonian parameters |
| adjlist.f90 | Sparse neighbour map / adjacency list implementation |
| basis.f90 | Reexports the basis set related data classes |
| blas.f90 | Provides high-level interfaces to the basic linear algebra subprograms |
| context.f90 | Provides reexports for the context manager |
| coulomb.f90 | Reexports of the Coulombic interaction containers |
| cutoff.f90 | Provides realspace cutoff and lattice generation |
| data.f90 | Reexports access to element-specific data |
| disp.f90 | Reexports of the available dispersion interactions |
| lapack.f90 | Reexports of the high-level linear algebra wrappers |
| param.f90 | Reexport of the parametrization records and definition of the high-level representation if the parametrization data format |
| repulsion.f90 | Reexport for the repulsion container implementations |
| results.f90 | Provides a container for storing additional calculation results |
| scf.f90 | Reexports the self-consistent field iteration related functionality |
| solvation.f90 | Provides reexports of the implict solvation model related implementations |
| spin.f90 | Provides spin-interactions for spin-polarized tight-binding calculations |
| timer.f90 | Provides a timer implementation for internal profiling |
| toml.f90 | Provides reexports of the TOML Fortran modules |
| version.f90 | Provides version and feature information |
| wavefunction.f90 | Provides reexports of wavefunction related procedures and types |
| wignerseitz.f90 | Provides a Wigner-Seitz cell |
| xtb.f90 | Proxy module for extended tight-binding Hamiltonian related settings |
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