1
0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-23 04:44:03 +01:00
qmckl/org
2022-02-11 15:50:58 +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 Accelerate AOs 2022-02-10 00:00:08 +01:00
qmckl_blas.org Added vectors and matrices in nucleus 2022-01-23 19:07:27 +01:00
qmckl_context.org Introduced points in electron 2022-01-26 17:07:59 +01:00
qmckl_determinant.org Added vectors and matrices in nucleus 2022-01-23 19:07:27 +01:00
qmckl_distance.org Documentation of Jastrow 2022-02-09 14:37:38 +01:00
qmckl_electron.org Fix bug in calculation of en_distance_rescaled_deriv_e. 2022-02-11 15:50:58 +01:00
qmckl_error.org Remove annoying warning in debug 2021-10-14 18:53:31 +02:00
qmckl_jastrow.org Merge branch 'master' of github.com:TREX-CoE/qmckl 2022-02-09 14:37:45 +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 vectors and matrices in nucleus 2022-01-23 19:07:27 +01:00
qmckl_nucleus.org Added vectors and matrices in nucleus 2022-01-23 19:07:27 +01:00
qmckl_numprec.org Fixed #40 2021-10-06 10:35:43 +02:00
qmckl_point.org Introduced points in electron 2022-01-26 17:07:59 +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 Added vectors and matrices in nucleus 2022-01-23 19:07:27 +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

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 Unions 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.