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Aurélien Delval 78fdbfca77 Increase the value of epsilon when vfc_ci is enabled 
The previous value of epsilon, which was pulled form the qmckl_context
and reused fot the qmckl probes, was arout 4.10^-16. It's a good value
to use for the tests with IEEE arithmetic, however, MCA introduces some
noise which is at this order of magnitude, and caused one probe in
particular to fail, while its accuracy was actually satisfying.

This value is now multiplied by 16 if VFC_CI is defined (to ask for 4
less significant digits in base 2), which makes more sense for MCA.
2021-09-06 16:34:48 +02:00
..
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 Increase the value of epsilon when vfc_ci is enabled 2021-09-06 16:34:48 +02:00
qmckl_context.org Added jastrow header to context. #22 2021-06-23 17:56:01 +05:30
qmckl_distance.org Correctly ignore asserts for vfc_ci 2021-08-24 19:16:49 +00:00
qmckl_electron.org Merge branch 'master' into jastrow_vj 2021-07-08 10:10:13 +05:30
qmckl_error.org Working on AOs 2021-06-10 00:10:19 +02:00
qmckl_jastrow.org Changed order of indices in AOs 2021-07-08 19:25:15 +02:00
qmckl_memory.org removed malloc.h 2021-05-12 23:57:40 +02:00
qmckl_nucleus.org Added Fortran interfaces 2021-06-23 23:58:28 +02:00
qmckl_numprec.org Removed need for munit 2021-05-11 16:47:22 +02:00
qmckl_tests.org Added AO polynomials 2021-07-12 15:04:21 +02:00
qmckl_utils.org Added 'N' and 'T' in coord 2021-05-19 00:28:56 +02:00
qmckl.org Fix indentation of lists in documentations 2021-09-02 11:56:56 +02:00
README.org Fixed module depend 2021-05-12 01:51:26 +02:00
table_of_contents Renamed test file to n2 and fixed a few bugs. #162 2021-07-05 14:37:09 +05:30

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 QMC. 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.