2.3. Release history

Documentation of all HORTON versions can be found here: http://theochem.github.com/horton/

January 18, 2019. Version 2.1.1

• Bug fixes:

  • Fix issue with Cython error due to duplicate index_wrap.
  • Fix issue with Cython error due to non-toplevel cdef extern, which broke compilation of extensions with Cython 0.28.*.

July 6, 2017. Version 2.1.0

• New features:

  • Simplified install instructions, which better anticipate for potential pitfalls.
  • New flavors of nuclear attraction integrals (erf, gauss).
  • Broken Molden files generated by TurboMole can be read.
  • Broken Molden files from old PSI4 versions can be read.
  • Molden files with Ghost atoms can be loaded.
  • Evaluation of orbital gradients on a grid.
  • Energy is also loaded from the WFN file.
  • Basis set file names are made windows-friendly.
  • Regression testing of example outputs.
  • Install instructions for Windows.
  • Partial implementations of the dot product of the second-order derivative of an effective Hamiltonian (HF/DFT) with a given density matrix.
  • Basis sets in GBS format can be used (in addition to NWChem format).
  • Support for MGGA and Hybrid MGGA functionals.
  • Evaluation of density Hessian, Laplacian and kinetic energy density on a grid.
  • New flavors of ERI integrals (erf, gauss, alpha) and some ERI speedups.
  • Minimal Basis Iterative Stockholder (MBIS) partitioning.
  • Multipole moment integrals in gbasis.
  • HyperbolicRTransform to support radial integration grids used in GPAW.

• Dropped features, due to maintenance and reliability issues:

  • CPart (partitioning with cube files).
  • Hirshfeld-E.
  • Correlated wavefunctions.
  • Orbital entanglement.
  • Localization.

• Bug fixes:

  • Installation: remove the BLAS dependency to facilitate the installation.
  • Installation: remove data/setup_cfgs.
  • Installation: compatibility with Cython 0.24
  • Documentation: explain various potential issues with LibXC.
  • Documentation: fix quoted code snippets.
  • Documentation: fix broken MathJax equations.
  • Documentation: move developer-related install instructions away from user installation.
  • Inconsistent API and timer issues were fixed in horton.log.
  • Fixed memory bug in Cholesky code.
  • Many quality assurance improvements.
  • Fix (rarely) failing tests that use random numbers.

June 30, 2017. Version 2.0.2

• Backported a few installation and documentation bugfixes from the 2.1.0 branch.

June 17, 2016. Version 2.0.1

• QA framework for automatically testing pull requests on Github with Travis-CI.
• Update config files for recent OSX, Ubuntu Linux and Fedora Linux versions.
• Fix: contractions of Gaussian functions are normalized when creating new basis sets. (When loading wavefunctions from files that also contain a description of the basis set, the contractions are not renormalized for the sake of consistency.)
• Fix: The numerical Poisson solver now also computes the correct asymptotics in the limit of small radii.
• Fix: The two methods to project orbitals onto new basis sets (in horton/meanfield/project.py) contained mistakes, which are now fixed.
• Fix: Several unit tests using random data ocassionally failed, which is now fixed.
• Many small bug fixes and corrections.

June 11, 2015. Version 2.0.0

• The (orbital-optimized) AP1roG method (geminal-based wafecuntions).
• Perturbation theory methods: MP2 (post-HF) and PTa and PTb (post-AP1roG).
• Cholesky decomposition of the four-center integrals.
• Installation instructions for Mac OS/X.
• New file format: FCIDUMP.
• Improvements in other file formats, e.g. all different conventions for the Molden file format are recognized automatically.
• Model Hamiltonians.
• Orbital localization (Pipek-Mezey).
• Orbital entanglement analysis.
• A Numerical Poisson solver (AIM analysis and pure KS-DFT implementation).
• Evaluation of the kinetic energy density on a grid.
• Projection of orbitals onto new basis sets.
• Update to LibXC 2.2.2.
• A lot of documentation, revamped website and code examples.
• Many small cleanups and improvements under the hood.

March 17, 2014. Version 1.2.1

• Update to LibXC-2.0.3 plus overview of the supported functionals in the documentation.
• Update to h5py-2.2.1
• Several bug fixes in the ESP fitting scripts.
• Hu-Lu-Yang ESP cost function
• Documentation for the ESP fitting scripts.
• Mandatory output argument for most horton-*.py scripts.
• Properly load fchk files from Gaussian calculations with Ghost atoms.
• New script: horton-convert.py. (Conversion between different file formats supported in HORTON.)
• New script: horton-cubehead.py. (Part of the ESP fitting scripts. A tool te generate economic grid specs for cubegen.)
• Usability improvements in horton-atomdb.py.
• Skip expensive AIM computatoins by default in horton-wpart.py
• Documentation generation for C++ code with Doxygen and Breathe.
• More covalent and van der Waals radii.
• Several fixes in the CIF reader.
• Improved EDIIS
• Constructing a DFT/HF hamiltonian without Exchange term raises an error (unless idiot_proof is disable)
• Additional basis sets
• Several minor fixes and cleanups

August 25, 2013. Version 1.2.0

• Gaussian/GAMESS wfn file reader. WFN files are now supported in horton-wpart.sh. (Thanks to Farnaz!)
• HORTON wavefunctions can now be written to the molden file format.
• The efficiency of horton-wpart.sh has improved.
• Added --lmax option to horton-wpart.sh and horton-cpart.sh to control the maximum angular momentum for the multipole analysis.
• Fixed a division-by-zero-bug and a caching bug in the Iterative Stockholder scheme.
• DIIS algorithms in horton.meanfield package: CDIIS [pulay1980], EDIIS and EDIIS+DIIS [kudin2002].
• Improved efficiency of numerical integration in DFT hamiltonians.
• A robust quadratic programming solver with linear (in)equality constraints. (This is used by EDIIS and Hirshfeld-E.)
• Fix for compilation of libxc-2.0.2 with gfortran 4.8.1 and newer.
• More detailed timer output. (Simplified usage of timer in source code.)
• Improved screen output.
• More documentation of the source code.
• Several mistakes were fixed in the Gaussian basis set tutorial.
• LineGrid and RectangleGrid for visualization purposes.
• Various cleanups.

July 22, 2013. Version 1.1.0

• Iterative Stockholder partitioning [lillestolen2008].
• Pure (harmonic) multipoles in the AIM analysis.
• Spin charges in the AIM analysis.
• Switch to libxc-2.0.2.
• New pruned atomic integration grids for elements H-La, Hf-Rn, with more levels of accuracy.
• New radial integration grids with improved accuracy.
• ADF is no longer supported in horton-atomdb.py.
• More efficient Becke weights.
• Screen output and timer improvements.
• A fast (approximate) evaluation of the electron density in horton-wpart.py.
• Many cleanups.

July 5, 2013. Version 1.0.2

• Also support dynamic linking of libint and libx.
• Switch to libint-2.0.3-stable.
• Various cleanups.

July 1, 2013. Version 1.0.1

• Two bug fixes related to reading Gaussian formatted checkpoint files.
  1. The Gaussian 03 FCHK format contains a spelling error (‘independant’ instead of ‘independent’). This is fixed in Gaussian 09. Both variants are now properly handled by HORTON.
  2. Post-HF density matrices are read in properly.
• Reorganization of mean-field code. It is now located in a sub package horton.meanfield.
• It is now impossible to start the SCF-ODA algorithm with a density matrix whose occupation numbers fall out of the admissible range. This prevents fake convergence to nonphysical solutions.
• ESP fitting for isolated systems.

May 23, 2013. Version 1.0

• This release mainly focuses on real-space density partitioning (atoms-in-molecules) methods.
• Other major features include: import wavefunctions from various file formats, basic Hartree-Fock and DFT algorithms (making user of libint and libxc), pruned integration grids up to Ar, checkpointing, …
• Experimental features: ESP fitting of charges and related algorithms, currently only for 3D periodic systems.