.. DOCUMENTATION BUILT FROM RELEASE: 2.1.1-1-g3a5adfea (Jan 18, 2019) .. : HORTON: Helpful Open-source Research TOol for N-fermion systems. : Copyright (C) 2011-2019 The HORTON Development Team : : This file is part of HORTON. : : HORTON is free software; you can redistribute it and/or : modify it under the terms of the GNU General Public License : as published by the Free Software Foundation; either version 3 : of the License, or (at your option) any later version. : : HORTON is distributed in the hope that it will be useful, : but WITHOUT ANY WARRANTY; without even the implied warranty of : MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the : GNU General Public License for more details. : : You should have received a copy of the GNU General Public License : along with this program; if not, see : : -- 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.