qcscine / kiwi

SCINE - Kiwi

Introduction

The Kiwi program is an electronic and nuclear-electronic Hartree--Fock code with advaned SCF algorithms with some additional functionalities:

• Born--Oppenheimer (BO) and nuclear-electronic (NE) first order and, exact and approximate, second order SCF algorithms.
• Storing of an FCIDUMP file on disk.
• Calculation of molecular orbitals (MOs) and particle densities.

License and Copyright Information

For license and copyright information, see the file LICENSE.txt in this directory.

Dependencies

Required software, minimum required versions in brackets, for this SCINE project are:

• A C++ compiler supporting the C++17 standard (at the moment only GCC is supported)
• Libint 2.7.2 (other versions are not tested) [Will be automatically downloaded if not found]
• CMake (3.9)
• Boost (1.65.0)
• Eigen3 (3.3.2)

Installation

In order to compile Kiwi, execute the following commands:

git submodule init
git submodule update
mkdir build
cd build
cmake -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=../inst ..
make -j 4

To complete setting up Kiwi, the following bash variable has to be set such that libint can find the correct basis sets:

export LIBINT_DATA_PATH=/path/to/kiwi/data

Now, the tests can be executed and kiwi can be installed:

make test
make install

Manual

The manual can be compiled with Sphinx according to:

cd docs
make html
firefox build/html/index.html

Alternatively, a PDF can be obtained:

cd docs
make latexpdf

Known Issues

Intel compilers do not work due to libint at the moment.

Support and Contact

In case you should encounter problems or bugs, please write a short message to [email protected].

Third-Party Libraries Used

SCINE Kiwi makes use of the following third-party libraries:

• Boost
• Eigen
• Google Test
• yaml-cpp
• libint