TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-12-22 12:23:54 +01:00
Code Issues Projects Releases Wiki Activity

Add current_label and file_name attributed to state group

Browse Source
This commit is contained in:
q-posev 2022-10-04 15:50:33 +02:00
parent 62a2b2bb74
commit 7b95a0195a
No known key found for this signature in database
GPG Key ID: 7C477A462FBF9B87
1 changed files with 17 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

25
trex.org
View File

@ -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: