eb8d75c247
The target has been set to 1d.-14 (or epsilon), because this was the value already used in the tests. However this might not be the best choice with the non-deterministic backend, so it might be necessary to adjust it in the future. Also, the expectedValue argument has been set to 0 since it is not used. (the tests checks have already been written anyway)
QMCkl: Quantum Monte Carlo Kernel Library
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 https://github.com/TREX-CoE/qmckl.git
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
./autogen.sh
QMCKL_DEVEL=1 ./configure --prefix=$PWD/_install --enable-silent-rules --enable-maintainer-mode
make
make check
For users
Obtain a source distribution and run
./configure
make
make check
sudo make install
sudo make installcheck
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.