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Aurelien Delval e75d249474 Correctly ignore problematic checks for vfc_ci 
Some checks in the AO test were not correctly ignored by the
preprocessor when vfc_ci support was enabled. This caused the test to
fail unexpectedly and made it impossible to get data from it in vfc_ci.
2021-08-30 15:59:11 +00:00
..
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 Correctly ignore problematic checks for vfc_ci 2021-08-30 15:59:11 +00:00
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 Extended error arg list to 20 and restored nuclear charge test. #15 2021-05-26 14:21:11 +05:30
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.