From 7b95a0195a5cdc631741789ab5dd14c043e37cfb Mon Sep 17 00:00:00 2001
From: q-posev <posenitskiy@irsamc.ups-tlse.fr>
Date: Tue, 4 Oct 2022 15:50:33 +0200
Subject: [PATCH] Add current_label and file_name attributed to state group

---
 trex.org | 25 +++++++++++++++++--------
 1 file changed, 17 insertions(+), 8 deletions(-)

diff --git a/trex.org b/trex.org
index 25ff482..6b47db9 100644
--- a/trex.org
+++ b/trex.org
@@ -763,12 +763,19 @@ prim_factor =
   the state-specific data (e.g. CI/CSF coeffcients, RDMs) is written in a separate
   file in order to avoid over-complicated internal logics and global state switches.
 
+  The ~file_name~ and ~label~ arrays have to be written only for the master file,
+  e.g. the one containing the ground state wave function.
+  The ~id~ and ~current_label~ attributes have to be specified for each file
+  (containing both ground and excited state data).
+
   #+NAME: state
-  | Variable | Type  | Dimensions    | Description                                    |
-  |----------+-------+---------------+------------------------------------------------|
-  | ~num~    | ~dim~ |               | Number of states (including the ground state)  |
-  | ~id~     | ~int~ |               | Index of a current state (0 is ground state)   |
-  | ~label~  | ~str~ | ~(state.num)~ | Label of a given state (e.g. 'S' for singlets) |
+  | Variable        | Type  | Dimensions    | Description                                                                                   |
+  |-----------------+-------+---------------+-----------------------------------------------------------------------------------------------|
+  | ~num~           | ~dim~ |               | Number of states (including the ground state)                                                 |
+  | ~id~            | ~int~ |               | Index of a current state (0 is ground state)                                                  |
+  | ~label~         | ~str~ | ~(state.num)~ | Labels of all states related to this file (e.g. 'S' for singlets)                             |
+  | ~current_label~ | ~str~ |               | Labels of the current state that is in a file                                                 |
+  | ~file_name~     | ~str~ | ~(state.num)~ | Names of the TREXIO files linked to the current one (i.e. containing data for excited states) |
 
   #+CALL: json(data=state, title="state")
 
@@ -776,9 +783,11 @@ prim_factor =
   :results:
   #+begin_src python :tangle trex.json
       "state": {
-	    "num" : [ "dim", []              ]
-	,    "id" : [ "int", []              ]
-	, "label" : [ "str", [ "state.num" ] ]
+		    "num" : [ "dim", []              ]
+	,            "id" : [ "int", []              ]
+	,         "label" : [ "str", [ "state.num" ] ]
+	, "current_label" : [ "str", []              ]
+	,     "file_name" : [ "str", [ "state.num" ] ]
       } ,
   #+end_src
   :end: