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state_id is an index+added energy

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Anthony Scemama 2023-05-12 01:33:57 +02:00
parent 8e48c75348
commit efd7fab7ed
4 changed files with 22 additions and 14 deletions
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2
CMakeLists.txt
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@ -4,7 +4,7 @@ cmake_minimum_required(VERSION 3.16)
# Initialize the CMake project. # Initialize the CMake project.
project(Trexio project(Trexio
VERSION 2.3.2 VERSION 2.4.0
DESCRIPTION "TREX I/O library" DESCRIPTION "TREX I/O library"
LANGUAGES C Fortran LANGUAGES C Fortran
) )

6
ChangeLog
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@ -1,6 +1,12 @@
CHANGES CHANGES
======= =======
2.4
---
- Added state/energy
- Made state/id an index instead of an int
2.3 2.3
--- ---

2
configure.ac
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@ -2,7 +2,7 @@
# Process this file with autoconf to produce a configure script. # Process this file with autoconf to produce a configure script.
AC_PREREQ([2.69]) AC_PREREQ([2.69])
AC_INIT([trexio],[2.3.2],[https://github.com/TREX-CoE/trexio/issues]) AC_INIT([trexio],[2.4.0],[https://github.com/TREX-CoE/trexio/issues])
AC_CONFIG_SRCDIR([Makefile.in]) AC_CONFIG_SRCDIR([Makefile.in])
AC_CONFIG_HEADERS([include/config.h]) AC_CONFIG_HEADERS([include/config.h])

26
trex.org
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@ -190,13 +190,14 @@
The ~id~ and ~current_label~ attributes need to be specified for each file. The ~id~ and ~current_label~ attributes need to be specified for each file.
#+NAME: state #+NAME: state
| Variable | Type | Dimensions | Description | | Variable | Type | Dimensions | Description |
|-----------------+-------+---------------+---------------------------------------------------------------------------------------------| |-----------------+---------+---------------+---------------------------------------------------------------------------------------------|
| ~num~ | ~dim~ | | Number of states (including the ground state) | | ~num~ | ~dim~ | | Number of states (including the ground state) |
| ~id~ | ~int~ | | Index of the current state (0 is ground state) | | ~id~ | ~index~ | | Index of the current state (0 is ground state) |
| ~current_label~ | ~str~ | | Label of the current state | | ~energy~ | ~float~ | | Energy of the current state |
| ~label~ | ~str~ | ~(state.num)~ | Labels of all states | | ~current_label~ | ~str~ | | Label of the current state |
| ~file_name~ | ~str~ | ~(state.num)~ | Names of the TREXIO files linked to the current one (i.e. containing data for other states) | | ~label~ | ~str~ | ~(state.num)~ | Labels of all states |
| ~file_name~ | ~str~ | ~(state.num)~ | Names of the TREXIO files linked to the current one (i.e. containing data for other states) |
#+CALL: json(data=state, title="state") #+CALL: json(data=state, title="state")
@ -204,11 +205,12 @@
:results: :results:
#+begin_src python :tangle trex.json #+begin_src python :tangle trex.json
"state": { "state": {
"num" : [ "dim", [] ] "num" : [ "dim" , [] ]
, "id" : [ "int", [] ] , "id" : [ "index", [] ]
, "current_label" : [ "str", [] ] , "energy" : [ "float", [] ]
, "label" : [ "str", [ "state.num" ] ] , "current_label" : [ "str" , [] ]
, "file_name" : [ "str", [ "state.num" ] ] , "label" : [ "str" , [ "state.num" ] ]
, "file_name" : [ "str" , [ "state.num" ] ]
} , } ,
#+end_src #+end_src
:end: :end: