diff --git a/trex.org b/trex.org index c3c0e02..8530d87 100644 --- a/trex.org +++ b/trex.org @@ -4,8 +4,8 @@ This page contains information about the general structure of the TREXIO library. The source code of the library can be automatically -generated based on the contents of the ~trex.json~ file, which is -compiled from different sections (groups) presented below. +generated based on the contents of the ~trex.json~ configuration file, +which itself is compiled from different sections (groups) presented below. For more information about the automatic generation on the source code 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. The dimensions of the arrays in the tables below are given in 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. 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: -* Nucleus (nucleus group)i +* Nucleus (nucleus group) The nuclei are considered as fixed point charges. Coordinates are given in Cartesian $(x,y,z)$ format.