TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-11-03 20:54:07 +01:00
Code Issues Projects Releases Wiki Activity

fix typos

Browse Source
This commit is contained in:
q-posev 2021-06-25 13:07:55 +02:00
parent a328741a0c
commit 09aa95575b
1 changed files with 4 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
trex.org
View File

@ -4,8 +4,8 @@
This page contains information about the general structure of the This page contains information about the general structure of the
TREXIO library. The source code of the library can be automatically TREXIO library. The source code of the library can be automatically
generated based on the contents of the ~trex.json~ file, which is generated based on the contents of the ~trex.json~ configuration file,
compiled from different sections (groups) presented below. which itself is compiled from different sections (groups) presented below.
For more information about the automatic generation on the source code For more information about the automatic generation on the source code
or regarding possible modifications, please contact the TREXIO developers. or regarding possible modifications, please contact the TREXIO developers.
@ -13,7 +13,7 @@ or regarding possible modifications, please contact the TREXIO developers.
All quantities are saved in TREXIO file in atomic units. All quantities are saved in TREXIO file in atomic units.
The dimensions of the arrays in the tables below are given in The dimensions of the arrays in the tables below are given in
column-major order (as in Fortran), and the ordering of the dimensions column-major order (as in Fortran), and the ordering of the dimensions
is reversed in the produced JSON configuration file as the library is is reversed in the produced ~trex.json~ configuration file as the library is
written in C. written in C.
In Fortran, the arrays are 1-based and in most other languages the In Fortran, the arrays are 1-based and in most other languages the
@ -77,7 +77,7 @@ arrays are 0-based. Hence, we introduce the ~index~ type which is an
#+end_src #+end_src
:end: :end:
* Nucleus (nucleus group)i * Nucleus (nucleus group)
The nuclei are considered as fixed point charges. Coordinates are The nuclei are considered as fixed point charges. Coordinates are
given in Cartesian $(x,y,z)$ format. given in Cartesian $(x,y,z)$ format.