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Anthony Scemama 7d4292374f
Merge branch 'master' into add_lds
2021-11-17 14:07:47 +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 Fixed #48 2021-10-14 21:40:14 +02:00
qmckl_blas.org Renamed qmckl_invert to qmckl_adjoint. #41 2021-10-29 08:45:14 +02:00
qmckl_context.org Fixed bug in mo_vgl where ao_vgl was not given as dependency. #41 2021-10-25 18:45:06 +02:00
qmckl_determinant.org Renamed qmckl_invert to qmckl_adjoint. #41 2021-10-29 08:45:23 +02:00
qmckl_distance.org Fixed #48 2021-10-14 21:40:14 +02:00
qmckl_electron.org Added cutoff for the calculation of PE. #41 2021-10-29 08:44:53 +02:00
qmckl_error.org Remove annoying warning in debug 2021-10-14 18:53:31 +02:00
qmckl_jastrow.org Fixed #48 2021-10-14 21:40:14 +02:00
qmckl_local_energy.org Removed debug print from local energy. #41 2021-10-28 13:00:20 +02:00
qmckl_memory.org Fixed #48 2021-10-14 21:40:14 +02:00
qmckl_mo.org Verified Local energy with QMC=Chem for Be2. #41 2021-10-26 19:13:20 +02:00
qmckl_nucleus.org Added cutoff for the calculation of PE. #41 2021-10-29 08:44:53 +02:00
qmckl_numprec.org Fixed #40 2021-10-06 10:35:43 +02:00
qmckl_sherman_morrison_woodbury.org Pass extra LDS parameter to allow for rectangular Slater matrices. 2021-10-29 16:32:12 +02:00
qmckl_tests.org Added new test 2021-10-13 10:10:09 +02:00
qmckl_trexio.org Fixed bug in mo_vgl where ao_vgl was not given as dependency. #41 2021-10-25 18:45:06 +02:00
qmckl_utils.org Added 'N' and 'T' in coord 2021-05-19 00:28:56 +02:00
qmckl_verificarlo.org style for documentation 2021-10-15 12:09:48 +02:00
qmckl.org Correct the qmckl_probes documentation 2021-09-07 15:24:54 +02:00
README.org Fix documentation 2021-10-14 21:57:28 +02:00
table_of_contents Merge branch 'master' into wf_det_grad_cof 2021-10-15 07:57:17 +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.