matt-chan / gqcp

The Ghent Quantum Chemistry Package for electronic structure calculations

gqcp 0.1.0

The Ghent Quantum Chemistry Package is a C++ library for electronic structure calculations.

Dependencies

As gqcp uses the bassisets packaged with libint, please set the LIBINT_DATA_PATH environment variable to the folder that contains these bases. In a default installation (of e.g. version v2.3.1), the data path is given by:

export LIBINT_DATA_PATH=/usr/local/libint/2.3.1/share/libint/2.3.1/basis

Installation

To install this library:

1. clone the master branch, which contains the latest release

    https://github.com/GQCG/gqcp.git --branch master --single-branch
    cd gqcp
   

2. perform an out-of-source build:

    mkdir build && cd build
    cmake -DINSTALLATION_PREFIX=prefix ..
    make && make test && sudo make install
   

   where

   • prefix is the installation prefix (defaulted to /usr/local) you want the library to be installed at:
     • the library libgqcp.a will be installed in prefix/gqcp/lib
     • the header files (and cmake files, see Usage) will be installed in prefix/gqcp/include

Usage

Basic usage of this library can be found in the tests directory, and common use cases are explained in the corresponding Wiki page. If you use CMake in other projects, you can add the following CMake command in your project:

find_package(gqcp 0.1.0)

CMake then provides the commands gqcp_INCLUDE_DIRS to be used in your target_include_directories and the library gqcp to be used in your target_link_libraries.

Documentation

Documentation can be built with Doxygen (in which case Graphviz is required for UML generation). If you pass the following option to CMake

cmake -DBUILD_DOCS=ON ..

a custom docs target will be configured. After the documentation is compiled through

make docs

the HTML documentation can be found in the docs/html directory inside the build directory. Navigating the documentation is easiest if you start with the index.html file.