libwint v3.0.0

A C++ library that is a wrapper around libint2. The overlap, kinetic, nuclear and Coulomb repulsion integrals are stored in Eigen3 matrices. For the Coulomb repulsion integrals, the corresponding tensor should be accessed using chemist's notation. The library also provides support for integral transformations.

Dependencies

Installation

To install this library:

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

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

2. perform an out-of-source cmake 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 libwint.a will be installed in prefix/libwint/lib
     • the header files (and cmake files, see Usage) will be installed in prefix/libwint/include

Usage

Basic usage of this library can be found in the tests directory. If you use CMake in other projects, you can add the following CMake command to the CMakeLists.txt-file:

find_package(libwint x.y.z)

where x.y.z is the version number. CMake then provides the commands libwint_INCLUDE_DIRS to be used in your target_include_directories and the library libwint to be used in your target_link_libraries.