This repository contains the constrained density functional theory (CDFT) development branch for CP2K. CP2K is an open source quantum chemistry package to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
An online tutorial documenting the features and usage of the CDFT/CP2K implementation is available here. A brief introduction to the relevant theory behind the method is also included in the tutorial. If you find the CP2K/CDFT method useful in your work and decide to publish your results, please cite the original implementation papers:
Holmberg, Nico; Laasonen, Kari, Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions, J. Chem. Theory Comput., 13 (2016), pp 587-601, doi: 10.1021/acs.jctc.6b01085.
Holmberg, Nico; Laasonen, Kari, Diabatic model for electrochemical hydrogen evolution based on constrained DFT configuration interaction, J. Chem. Phys., 149 (2018), 104702, doi: 10.1063/1.5038959.
-
main
: latest stable build- synced clone of the official cp2k development branch -- the
master
branch.
- synced clone of the official cp2k development branch -- the
-
staging
: branch for submitting new patches to official repos- merges new, complete features from
development
- hotfixes to potential bugs in
main
- merges new, complete features from
-
development
: unstable development branch- might not compile, incomplete implementation of new features, code not cleaned
- planned features not yet under active development:
- refactoring of Becke constraint type under CDFT control type
-
Latest stable version (from official repos)
- Download the development version
git clone -b master --single-branch https://github.com/cp2k/cp2k dir_name
- Follow the installation instructions in the file
INSTALL
, also available at the official CP2K project page
- Download the development version
-
Other versions
- Clone the branch in a directory of your choice
git clone -b branch_name --single-branch https://github.com/nholmber/cp2k-cdft-dev dir_name
- Continue as above
- Clone the branch in a directory of your choice
A tutorial is available at the official CP2K wiki-pages. All of the CDFT features implemented into CP2K are also comprehensively covered by the regtests regtest-cdft-*
, which can be found in the folder cp2k/tests/QS/
. Note that these tests are merely illustrations of what can be done with the method -- they won't produce converged results because they have been designed to run quickly! A HTML
keyword manual is available online. A local copy of the keyword manual can be generated by following these instructions.
The CDFT features implemented in the main
branch have been tested, but some unforseen bugs might still be present. If you encounter problems please open a new issue in the issue tracker and include a minimal input file for reproducing the bug. Please report only issues related to the CDFT module. You may also report bugs using the official CP2K project GitHub issue tracker or the Google group mailing list, where you can report any bugs not just those related to the CDFT module. New development ideas and contributions are always welcomed!