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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-11-19 12:32:40 +01:00
qmckl/org
2021-10-14 10:52:35 +02:00
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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 Fix merge issue with qmckl_ao.org 2021-10-13 15:01:23 +02:00
qmckl_blas.org Fixed dimensions in call to DGEMM. #32 2021-09-27 23:36:11 +02:00
qmckl_context.org Implemented MOs. Needs testing. #32 2021-09-15 18:30:41 +02:00
qmckl_distance.org Correctly ignore asserts for vfc_ci 2021-08-24 19:16:49 +00:00
qmckl_electron.org Allow 0 beta electrons. #32 2021-09-27 17:18:43 +02:00
qmckl_error.org Working on AOs 2021-06-10 00:10:19 +02:00
qmckl_jastrow.org Fixed bug in factor_een_e_deriv_e. Now everything checks out. 2021-09-27 11:27:49 +02:00
qmckl_memory.org removed malloc.h 2021-05-12 23:57:40 +02:00
qmckl_mo.org Reading MOs from TREXIO. Modified MOs API 2021-10-12 00:10:01 +02:00
qmckl_nucleus.org Added Fortran interfaces 2021-06-23 23:58:28 +02:00
qmckl_numprec.org Fixed #40 2021-10-06 10:35:43 +02:00
qmckl_sherman_morrison_woodbury.org Typo in orgmode table 2021-10-13 13:19:35 +02:00
qmckl_tests.org Added new test 2021-10-13 10:10:09 +02:00
qmckl_trexio.org Fixed distcheck with updated trexio 2021-10-14 10:50:51 +02:00
qmckl_utils.org Added 'N' and 'T' in coord 2021-05-19 00:28:56 +02:00
qmckl.org Correct the qmckl_probes documentation 2021-09-07 15:24:54 +02:00
README.org Fixed module depend 2021-05-12 01:51:26 +02:00
table_of_contents Nucleus in trexio 2021-10-11 12:11:22 +02:00

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 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 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.