TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-12-22 04:14:40 +01:00
Code Issues Projects Releases Wiki Activity

Added download link of tar.gz in documentation

Browse Source
This commit is contained in:
Anthony Scemama 2024-11-20 15:27:38 +01:00
parent 0a153491c9
commit 4d3d4c4607
2 changed files with 4 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
src/README.org
View File

@ -19,6 +19,9 @@ and two different back-ends: a text back-end and a binary back-end utilizing
the HDF5 library enabling fast read and write speeds. It is compatible with a the HDF5 library enabling fast read and write speeds. It is compatible with a
variety of platforms and has interfaces for Fortran, Python, and OCaml. variety of platforms and has interfaces for Fortran, Python, and OCaml.
TREXIO can be downloaded here:
https://github.com/TREX-CoE/trexio/releases/latest
If you use TREXIO, please cite this article published in the [[https://doi.org/10.1063/5.0148161][Journal of Chemical Physics]]: If you use TREXIO, please cite this article published in the [[https://doi.org/10.1063/5.0148161][Journal of Chemical Physics]]:
#+begin_src latex #+begin_src latex
@article{trexio_2023, @article{trexio_2023,

2
trex.org
View File

@ -259,7 +259,7 @@
constant for the primitive $ks$ needs to be computed and stored. If constant for the primitive $ks$ needs to be computed and stored. If
this normalization factor is not required, $f_{ks}=1$. this normalization factor is not required, $f_{ks}=1$.
Some codes assume that the basis function are normalized. This Some codes assume that the basis functions are normalized. This
implies the computation of an extra normalization factor, $\mathcal{N}_s$. implies the computation of an extra normalization factor, $\mathcal{N}_s$.
If the the basis function is not considered normalized, $\mathcal{N}_s=1$. If the the basis function is not considered normalized, $\mathcal{N}_s=1$.