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QMCkl: Quantum Monte Carlo Kernel Library

Build Status

The domain of quantum chemistry needs a library in which the main kernels of Quantum Monte Carlo (QMC) methods are implemented. In the library proposed in this project, we expose the main algorithms in a simple language and provide a standard API and tests to enable the development of high-performance QMCkl implementations taking advantage of modern hardware.

See the source code to read the documentation.

To clone the repository, use:

git clone --recursive https://github.com/TREX-CoE/qmckl.git

to dowload also the munit unit testing framework.

Installation

The simplest way to obtain the source files of QMCkl is to download a source distribution. This particular repository is for maintainers, who write the kernels in org-mode files and produce the source code and the documentation from these files.

For maintainers

autoreconf 
./configure --enable-maintainer-mode --enable-debug
make
make check

For users

Obtain a source distribution and run

./configure 
make
make check
sudo make install
sudo make installcheck

European flag TREX: Targeting Real Chemical Accuracy at the Exascale project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.