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Improved documentation

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Anthony Scemama 2022-12-26 13:27:45 +01:00
parent bab56408e1
commit 1451a94eaa
1 changed files with 27 additions and 25 deletions
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@ -766,18 +766,18 @@ prim_factor =
\Psi = \sum_I C_I \psi_I.
\]
Each CSF is a linear combination of Slater determinants. Slater
Each CSF $\psi_I$ is a linear combination of Slater determinants. Slater
determinants are stored in the =determinant= section. In this group
we store the CI coefficients in the basis of CSFs, and the
matrix $\langle D_I | \psi_J \rangle$ needed to project the CSFs in
the basis of Slater determinants.
#+NAME: csf
| Variable | Type | Dimensions | Description |
|-------------------+------------------+-----------------------------+------------------------------------------------|
| ~num~ | ~dim readonly~ | | Number of CSFs |
| ~coefficient~ | ~float buffered~ | ~(csf.num)~ | Coefficients of the CSFs from the CI expansion |
| ~det_coefficient~ | ~float sparse~ | ~(determinant.num,csf.num)~ | Projection on the determinant basis |
| Variable | Type | Dimensions | Description |
|-------------------+------------------+-----------------------------+-----------------------------------------|
| ~num~ | ~dim readonly~ | | Number of CSFs |
| ~coefficient~ | ~float buffered~ | ~(csf.num)~ | Coefficients $C_I$ of the CSF expansion |
| ~det_coefficient~ | ~float sparse~ | ~(determinant.num,csf.num)~ | Projection on the determinant basis |
#+CALL: json(data=csf, title="csf")
@ -794,23 +794,25 @@ prim_factor =
* Excited states (state group)
This group contains information about excited state. Since TREXIO version 2.3.0
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.
This group contains information about excited states. Since only a
single state can be stored in a TREXIO file, it is possible to store
in the main TREXIO file the names of auxiliary files containing the
information of the other states.
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).
The ~file_name~ and ~label~ arrays have to be written only for the
main file, e.g. the one containing the ground state wave function
together with the basis set parameters, molecular orbitals,
integrals, etc.
The ~id~ and ~current_label~ attributes need to be specified for each file.
#+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)~ | 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) |
| Variable | Type | Dimensions | Description |
|-----------------+-------+---------------+---------------------------------------------------------------------------------------------|
| ~num~ | ~dim~ | | Number of states (including the ground state) |
| ~id~ | ~int~ | | Index of the current state (0 is ground state) |
| ~current_label~ | ~str~ | | Label of the current state |
| ~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")
@ -818,11 +820,11 @@ prim_factor =
:results:
#+begin_src python :tangle trex.json
"state": {
"num" : [ "dim", [] ]
, "id" : [ "int", [] ]
, "label" : [ "str", [ "state.num" ] ]
, "current_label" : [ "str", [] ]
, "file_name" : [ "str", [ "state.num" ] ]
"num" : [ "dim", [] ]
, "id" : [ "int", [] ]
, "current_label" : [ "str", [] ]
, "label" : [ "str", [ "state.num" ] ]
, "file_name" : [ "str", [ "state.num" ] ]
} ,
#+end_src
:end: