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dkh

Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction at 2nd–4th order (http://www.reiher.ethz.ch/software/dkh-x2c.html) wrapped in CMake for Psi4 (https://github.com/psi4/psi4)

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History

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.

This Repository

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.

Version

This code was received by email. The latest version number it mentions is 1.2.

License

By permission of Prof. Reiher, this code is licensed under the GNU Lesser General Public License version 3 (LGPL-3.0).

Building

cmake -S. -Bobjdir
cd objdir && make
make install

The build is also responsive to

  • static/shared toggle BUILD_SHARED_LIBS
  • install location CMAKE_INSTALL_PREFIX
  • of course, CMAKE_Fortran_COMPILER, CMAKE_C_COMPILER, and CMAKE_Fortran_FLAGS

See CMakeLists.txt for options details. All these build options should be passed as cmake -DOPTION.

Detecting

This project installs with dkhConfig.cmake, dkhConfigVersion.cmake, and dkhTargets.cmake files suitable for use with CMake find_package() in CONFIG mode.

  • 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.

Using

After find_package(dkh ...),

  • test if package found with if(${dkh_FOUND}) or if(TARGET dkh::dkh)
  • link to library (establishes dependency), including header and definitions configuration with target_link_libraries(mytarget dkh::dkh)
  • include header files using target_include_directories(mytarget PRIVATE $<TARGET_PROPERTY:dkh::dkh,INTERFACE_INCLUDE_DIRECTORIES>)
  • compile target applying -DUSING_dkh definition using target_compile_definitions(mytarget PRIVATE $<TARGET_PROPERTY:dkh::dkh,INTERFACE_COMPILE_DEFINITIONS>)