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Add current_label and file_name attributed to state group

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q-posev 2022-10-04 15:50:33 +02:00
parent 62a2b2bb74
commit 7b95a0195a
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1 changed files with 17 additions and 8 deletions
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@ -763,12 +763,19 @@ prim_factor =
the state-specific data (e.g. CI/CSF coeffcients, RDMs) is written in a separate 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. 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 #+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 a current state (0 is 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) | | ~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") #+CALL: json(data=state, title="state")
@ -776,9 +783,11 @@ prim_factor =
:results: :results:
#+begin_src python :tangle trex.json #+begin_src python :tangle trex.json
"state": { "state": {
"num" : [ "dim", [] ] "num" : [ "dim", [] ]
, "id" : [ "int", [] ] , "id" : [ "int", [] ]
, "label" : [ "str", [ "state.num" ] ] , "label" : [ "str", [ "state.num" ] ]
, "current_label" : [ "str", [] ]
, "file_name" : [ "str", [ "state.num" ] ]
} , } ,
#+end_src #+end_src
:end: :end: