2.3. Release history

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

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.