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.py
script - 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.py
script
- 3.13.1.