3. API Documentation¶
This part of the documentation is generated from the docstrings in the source code.
- 3.1.
horton– The main HORTON Package- 3.1.1.
horton.cache– Avoid recomputation of earlier results and reallocation of existing arrays - 3.1.2.
horton.cext– C++ extensions - 3.1.3.
horton.constants– Physicochemical constants in atomic units - 3.1.4.
horton.context– The context in which HORTON is used - 3.1.5.
horton.exceptions– Definition of all excpetions in HORTON - 3.1.6.
horton.log– Screen logging, timing and citation management - 3.1.7.
horton.moments– Auxiliary routines related to multipole moments - 3.1.8.
horton.orbital_utils– Utility functions for orbital modifications - 3.1.9.
horton.periodic– Periodic table of elements - 3.1.10.
horton.quadprog– A light-weight quadratic programming solver - 3.1.11.
horton.symmetry– Geometric symmetries - 3.1.12.
horton.units– Conversion from and to atomic units - 3.1.13.
horton.utils– Utility functions - 3.1.14.
horton/cell.h– Unit cell code to specify periodic boundary conditions - 3.1.15.
horton/moments.h– Efficient evaluation of various of polynomials - 3.1.16.
horton/nucpot.h– Low-level implementation of nuclear potential on a grid
- 3.1.1.
- 3.2.
horton.correlatedwfn– Methods for correlated wavefunctions- 3.2.1.
horton.correlatedwfn.geminal– Correlated wavefunction implementations - 3.2.2.
horton.correlatedwfn.perturbation– Perturbation theory module - 3.2.3.
horton.correlatedwfn.restricted_ap1rog– Correlated wavefunction implementations - 3.2.4.
horton.correlatedwfn.stepsearch– Step search methods for orbital rotations - 3.2.5.
horton.correlatedwfn.trustregionopt– Optimization of Newton step
- 3.2.1.
- 3.3.
horton.espfit– Electrostatic potential fitting - 3.4.
horton.gbasis– Gaussian basis sets- 3.4.1.
horton.gbasis.cext– C++ extensions - 3.4.2.
horton.gbasis.gobasis– Gaussian orbital basis set module. - 3.4.3.
horton.gbasis.iobas– Input/Output routines for gaussian basis sets - 3.4.4.
horton/gbasis/boys.h– The Boys function - 3.4.5.
horton/gbasis/calc.h– Base class for any integral/evaluation of Gaussian functions - 3.4.6.
horton/gbasis/cartpure.h– Conversion of Cartesian to Pure Gaussian functions - 3.4.7.
horton/gbasis/cholesky.h– Cholesky decomposition of (any) four-center integrals - 3.4.8.
horton/gbasis/common.h– Auxiliary functions - 3.4.9.
horton/gbasis/fns.h– Evaluation of functions expanded in a Gaussian basis - 3.4.10.
horton/gbasis/gbasis.h– Gaussian basis set classes - 3.4.11.
horton/gbasis/gbw.h– A four-center integral wrapper for the Cholesky code - 3.4.12.
horton/gbasis/ints.h– Evaluation of integrals of Gaussian basis functions - 3.4.13.
horton/gbasis/iter_gb.h– Iterators over Gaussian basis functions - 3.4.14.
horton/gbasis/iter_pow.h– Iterators over Cartesian polynomials in one shell
- 3.4.1.
- 3.5.
horton.grid– Numerical integration grids- 3.5.1.
horton.grid.atgrid– Atomic grids - 3.5.2.
horton.grid.base– Base classes for 3D integration grids - 3.5.3.
horton.grid.cext– C++ extensions - 3.5.4.
horton.grid.int1d– 1D integration algorithms - 3.5.5.
horton.grid.molgrid– Molecular integration grids - 3.5.6.
horton.grid.ode2– Finite-element second-order ODE solver - 3.5.7.
horton.grid.poisson– Becke-style numerical Poisson solver - 3.5.8.
horton.grid.radial– 1D Radial integration grid - 3.5.9.
horton.grid.utils– Auxiliaries for numerical integrals - 3.5.10.
horton.grid.visual– Grids suitable for visualization - 3.5.11.
horton/grid/becke.h– Becke partitioning weight function - 3.5.12.
horton/grid/cubic_spline.h– One-dimensional cubic splines (on uniform grids) - 3.5.13.
horton/grid/evaluate.h– Evaluation of splines on grids - 3.5.14.
horton/grid/lebedev_laikov.h– Grids for quadrature on a sphere - 3.5.15.
horton/grid/ode2.h– Second-order finite-element ODE solver using Hermite polynomials - 3.5.16.
horton/grid/rtransform.h– Transformation from uniform 1D to non-uniform 1D grids - 3.5.17.
horton/grid/uniform.h– Uniform 3D grids - 3.5.18.
horton/grid/utils.h– Auxiliary functions
- 3.5.1.
- 3.6.
horton.io– Input and output routines- 3.6.1.
horton.io.cif– Crystalographic Information File format - 3.6.2.
horton.io.cp2k– CP2K atomic wavefunctions - 3.6.3.
horton.io.cube– Gaussian cube file format - 3.6.4.
horton.io.gaussian– Gaussian LOG and FCHK file fromats - 3.6.5.
horton.io.internal– HORTON internal file format - 3.6.6.
horton.io.iodata– Input/output dispatcher for different file formats - 3.6.7.
horton.io.lockedh5– H5 file with lock - 3.6.8.
horton.io.molden– Molden wavefunction input file format - 3.6.9.
horton.io.molekel– Molekel wavefunction input file format - 3.6.10.
horton.io.molpro– Molpro 2012 FCIDUMP format. - 3.6.11.
horton.io.vasp– VASP POSCAR, CHGCAR and POTCAR file formats - 3.6.12.
horton.io.wfn– WFN File format (Gaussian and GAMESS) - 3.6.13.
horton.io.xyz– XYZ file format
- 3.6.1.
- 3.7.
horton.localization– Methods for orbital localization - 3.8.
horton.matrix– One-, two-, three- and four-dimensional matrix implementations- 3.8.1.
horton.matrix.base– Base classes - 3.8.2.
horton.matrix.cext– C++ extensions for matrix package - 3.8.3.
horton.matrix.cholesky– Cholesky decomposition of four-index objects - 3.8.4.
horton.matrix.dense– Dense matrix implementations - 3.8.5.
horton/matrix/slicing.h– Low-level routines forCholeskyLinalgFactory
- 3.8.1.
- 3.9.
horton.meanfield– Mean-field electronic structure code- 3.9.1.
horton.meanfield.bond_order– Generic implementation of bond orders for mean-field wavefunctions - 3.9.2.
horton.meanfield.builtin– Built-in energy terms - 3.9.3.
horton.meanfield.cext– C++ extensions - 3.9.4.
horton.meanfield.convergence– Evaluation of convergence criteria - 3.9.5.
horton.meanfield.gridgroup– Container for observables involving numerical integration - 3.9.6.
horton.meanfield.guess– Initial guesses for wavefunctions - 3.9.7.
horton.meanfield.hamiltonian– Mean-field DFT/HF Hamiltonian data structures - 3.9.8.
horton.meanfield.libxc– Interface to LDA, GGA and hybrid functionals from LibXC - 3.9.9.
horton.meanfield.observable– Base classes for energy terms and other observables of the wavefunction - 3.9.10.
horton.meanfield.occ– Occupation number models - 3.9.11.
horton.meanfield.project– Projection of 1-electron orbitals to a new basis set - 3.9.12.
horton.meanfield.response– Evaluation of response functions - 3.9.13.
horton.meanfield.rotate– Rotation of orbitals - 3.9.14.
horton.meanfield.scf– Basic Self-Consistent Field (SCF) algorithm - 3.9.15.
horton.meanfield.scf_cdiis– Commutator DIIS SCF algorithm - 3.9.16.
horton.meanfield.scf_diis– Abstract DIIS code used by the different DIIS implementations - 3.9.17.
horton.meanfield.scf_ediis– Energy DIIS SCF algorithm - 3.9.18.
horton.meanfield.scf_ediis2– EDIIS+DIIS SCF algorithm - 3.9.19.
horton.meanfield.scf_oda– Optimal Damping SCF algorithm - 3.9.20.
horton.meanfield.utils– Utility functions
- 3.9.1.
- 3.10.
horton.modelhamiltonians– Model Hamiltonians - 3.11.
horton.orbital_entanglement– Methods for measuring orbital entanglement - 3.12.
horton.part– Density-based partitioning (fuzzy atoms-in-molecules) package- 3.12.1.
horton.part.base– Base classes for (atoms-in-molecules) partitioning algorithms - 3.12.2.
horton.part.becke– Becke partitioning - 3.12.3.
horton.part.hirshfeld– Hirshfeld partitioning - 3.12.4.
horton.part.hirshfeld_e– Extended Hirshfeld (HE) partitioning - 3.12.5.
horton.part.hirshfeld_i– Iterative Hirshfeld (HI) partitioning - 3.12.6.
horton.part.iterstock– Iterative Stockholder Analysis (ISA) partitioning - 3.12.7.
horton.part.mbis– Minimal Basis Iterative Stockholder (MBIS) partitioning - 3.12.8.
horton.part.mulliken– Mulliken partitioning - 3.12.9.
horton.part.proatomdb– Pro-atom databases - 3.12.10.
horton.part.stockholder– Base classes for all stockholder partitioning schemes - 3.12.11.
horton.part.symmetry– Symmetry analysis of atoms-in-molecules results
- 3.12.1.
- 3.13.
horton.scripts– Code (solely) used by HORTON’s command line scripts- 3.13.1.
horton.scripts.atomdb– Code used byhorton-atomdb.py - 3.13.2.
horton.scripts.common– Code shared by several scripts - 3.13.3.
horton.scripts.cpart– Utility functions for thehorton-cpart.pyscript - 3.13.4.
horton.scripts.espfit– Code used by ESP fitting scripts - 3.13.5.
horton.scripts.hdf2csv– Code used byhorton-hdf2csv.py - 3.13.6.
horton.scripts.wpart– Utility functions for thehorton-wpart.pyscript
- 3.13.1.