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q-posev 8b7b56b57b Fix broken build 
Recent HPC-related additions break the current build (make) process. This is because the HPC-related functions are not wrapped in the preprocessor ifdef statement.
2022-02-28 22:28:11 +01:00
..
hpc Working on automake 2021-05-11 11:45:49 +02:00
.gitignore Clean configure 2021-06-03 01:32:50 +02:00
chbrclf.png Added 'N' and 'T' in coord 2021-05-19 00:28:56 +02:00
Makefile Added eN distances 2021-05-18 12:32:28 +02:00
qmckl_ao.org Fix broken build 2022-02-28 22:28:11 +01:00
qmckl_blas.org Working on HPC version of AOs 2022-02-25 20:39:20 +01:00
qmckl_context.org Fix Clang build 2022-02-25 13:57:13 +01:00
qmckl_determinant.org Added HPC version of polynomials 2022-02-16 15:14:41 +01:00
qmckl_distance.org Documentation of Jastrow 2022-02-09 14:37:38 +01:00
qmckl_electron.org Added HPC version of polynomials 2022-02-16 15:14:41 +01:00
qmckl_error.org Updated documentation 2022-02-24 19:06:19 +01:00
qmckl_jastrow.org Added HPC version of polynomials 2022-02-16 15:14:41 +01:00
qmckl_local_energy.org Fix test for drift. 2022-02-11 15:28:11 +01:00
qmckl_memory.org Updated QMCkl for TREXIOv2.0 2022-01-06 18:54:31 +01:00
qmckl_mo.org Added HPC version of polynomials 2022-02-16 15:14:41 +01:00
qmckl_nucleus.org Fortran interface 2022-02-27 11:18:26 +01:00
qmckl_numprec.org Fixed #40 2021-10-06 10:35:43 +02:00
qmckl_point.org Added qmckl_context_touch for benchmarking 2022-02-17 22:29:53 +01:00
qmckl_sherman_morrison_woodbury.org Moved the Shermann-Morrison tests out of org-mode 2021-11-25 15:21:44 +01:00
qmckl_tests.org Updated QMCkl for TREXIOv2.0 2022-01-06 18:54:31 +01:00
qmckl_trexio.org Fix fortran strings in trexio interface 2022-02-18 01:24:37 +01:00
qmckl_verificarlo.org style for documentation 2021-10-15 12:09:48 +02:00
qmckl.org Added qmckl_point 2022-01-20 01:50:54 +01:00
README.org All tests pass without trexio 2022-01-06 02:28:13 +01:00
table_of_contents Added qmckl_point 2022-01-20 01:50:54 +01:00

README.org

QMCkl source code documentation

The .org files is included here in the order specified in the table_of_contents file.

The ultimate goal of the QMCkl library is to provide a high-performance implementation of the main kernels of Quantum Monte Carlo methods. In this particular implementation of the library, we focus on the definition of the API and the tests, and on a pedagogical presentation of the algorithms. We expect the HPC experts to use this repository as a reference for re-writing optimized libraries.

The source code of the library is available at https://github.com/trex-coe/qmckl and bug reports should be submitted at https://github.com/trex-coe/qmckl/issues.

https://trex-coe.eu/sites/default/files/inline-images/euflag.jpg 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.