61e09a7870
* Added chameleon support. * Started work on tmp_c. * Added initial implementation of dtmp_c. * Jastrow een and een_deriv_e can now use tmp_c and dtmp_c. * Correct indexing. Still testing. * Fixed a bug in call to provide_dtmp_c. * Added test for tmp_c. * Using dtmp_c for een_deriv_e. All tests pass. * Added final test for dtmp_c. All tests passing. Ready for merge.
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
./configure --prefix=$PWD/_install
make
make check
For users
Obtain a source distribution and run
./configure
make
make check
sudo make install
sudo make installcheck
Verificarlo CI
Since Verificarlo should not be a dependency of QMCkl, all Verificarlo functions are called only when the support is explicitely enabled (and ignored by the preprocessor otherwise). To enable vfc_ci support, the library should be configured with the following command :
./configure --prefix=$PWD/_install \ --enable-vfc_ci --host=x86_64 \ CC="verificarlo-f" FC="verificarlo-f"
where CC and FC are set to verificarlo-f, and support is explicitely enabled with the --enable-vfc_ci flag. Configuring the library with the "standard" command will cause all calls to Verificarlo related functions to be ignored, and the library will be built as usual.
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.