2.3. Release history¶
Documentation of all HORTON versions can be found here: http://theochem.github.com/horton/
Early July, 2017. Version 2.1.0
- 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).
- Correlated wavefunctions.
- Orbital entanglement.
- Installation: remove the BLAS dependency to facilite the.
- 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
- 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
- Skip expensive AIM computatoins by default in
- 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-cpart.shto 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.meanfieldpackage: 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
- More efficient Becke weights.
- Screen output and timer improvements.
- A fast (approximate) evaluation of the electron density in
- 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.
- 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.
- Post-HF density matrices are read in properly.
- Reorganization of mean-field code. It is now located in a sub package
- 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.