- A. Wolf, M. Reiher, B. A. Hess, J. Chem. Phys. 117, 9215 (2002); http://dx.doi.org/10.1063/1.1515314
- M. Reiher, A. Wolf, J. Chem. Phys. 121, 10945 (2004); http://dx.doi.org/10.1063/1.1818681
This is the DKH project (http://www.reiher.ethz.ch/software/dkh-x2c.html) by Prof. M. Reiher of ETH.
DKH is written in Fortran. It has discussion available at the above website.
DKH has been in the ab initio quantum chemistry package Psi4
(http://psicode.org/, https://github.com/psi4/psi4) since November 2014. In Psi4,
it builds with
cmake and has an interface to C++ and Psi4 internals designed
by @jturney. Manual for DKH+Psi4 at http://psicode.org/psi4manual/master/dkh.html.
This repository is DKH wrapped up nicely in CMake.
This code was received by email. The latest version number it mentions is 1.2.
By permission of Prof. Reiher, this code is licensed under the GNU Lesser General Public License version 3 (LGPL-3.0).
cmake -H. -Bobjdir cd objdir && make make install
The build is also responsive to
- static/shared toggle
- install location
- of course,
See CMakeLists.txt for options details. All these build options should be passed as
This project installs with
dkhTargets.cmake files suitable for use with CMake
find_package(dkh)- find any dkh libraries and headers
find_package(dkh 1.2 EXACT CONFIG REQUIRED COMPONENTS static)- find dkh exactly version 1.2 built with static libraries or die trying
See dkhConfig.cmake.in for details of how to detect the Config file and what CMake variables and targets are exported to your project.
- test if package found with
- link to library (establishes dependency), including header and definitions configuration with
- include header files using
target_include_directories(mytarget PRIVATE $<TARGET_PROPERTY:dkh::dkh,INTERFACE_INCLUDE_DIRECTORIES>)
- compile target applying
target_compile_definitions(mytarget PRIVATE $<TARGET_PROPERTY:dkh::dkh,INTERFACE_COMPILE_DEFINITIONS>)