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Anthony Scemama 5040ce1087 Removed redundant iso_c_binding 2024-02-26 09:23:23 +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
Makefile Added eN distances 2021-05-18 12:32:28 +02:00
README.org Renamed Jastrow into Jastrow_champ 2023-03-30 17:07:11 +02:00
chbrclf.png Added 'N' and 'T' in coord 2021-05-19 00:28:56 +02:00
qmckl.org Added qmckl_point 2022-01-20 01:50:54 +01:00
qmckl_ao.org Fix Cray fortran errors 2024-02-23 16:37:31 +01:00
qmckl_blas.org Fix Cray fortran errors 2024-02-23 16:37:31 +01:00
qmckl_context.org Fix warnings with Cray ftn 2024-02-23 11:56:28 +01:00
qmckl_determinant.org Working on e-n cusp 2023-03-14 14:59:14 +01:00
qmckl_distance.org Removed redundant iso_c_binding 2024-02-26 09:23:23 +01:00
qmckl_electron.org Fix warnings with Cray ftn 2024-02-23 11:56:28 +01:00
qmckl_error.org Fixes in Fortran interface 2023-09-11 17:05:41 +02:00
qmckl_examples.org cast 2023-09-26 17:34:57 +02:00
qmckl_jastrow_champ.org Removed redundant iso_c_binding 2024-02-24 00:58:11 +02:00
qmckl_local_energy.org Working on e-n cusp 2023-03-14 14:59:14 +01:00
qmckl_memory.org Now using posix_memalign 2023-10-06 11:33:33 +02:00
qmckl_mo.org Removed ivdep 2024-02-07 17:04:18 +01:00
qmckl_nucleus.org Moved rescale factors in Jastrow, removed kappa from names 2022-09-09 13:55:07 +02:00
qmckl_numprec.org Precision adjusted for MOs 2023-11-30 01:17:18 +01:00
qmckl_point.org Transposed en_distance 2023-03-13 15:32:35 +01:00
qmckl_sherman_morrison_woodbury.org Deactivated hpc versions woodburry 2024-02-24 01:18:06 +02:00
qmckl_tests.org Debugging Jastrow 2023-05-22 19:15:17 +02:00
qmckl_trexio.org Fix bug in HPC laplacian AO 2024-01-11 14:33:40 +01:00
qmckl_verificarlo.org Modify the vfc_ci wrapper and its config 2022-09-27 13:37:06 +00:00
table_of_contents Renamed Jastrow into Jastrow_champ 2023-03-30 17:07:11 +02:00

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.