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Improved documentation
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trex.org
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trex.org
@ -766,18 +766,18 @@ prim_factor =
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\Psi = \sum_I C_I \psi_I.
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\Psi = \sum_I C_I \psi_I.
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\]
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\]
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Each CSF is a linear combination of Slater determinants. Slater
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Each CSF $\psi_I$ is a linear combination of Slater determinants. Slater
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determinants are stored in the =determinant= section. In this group
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determinants are stored in the =determinant= section. In this group
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we store the CI coefficients in the basis of CSFs, and the
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we store the CI coefficients in the basis of CSFs, and the
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matrix $\langle D_I | \psi_J \rangle$ needed to project the CSFs in
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matrix $\langle D_I | \psi_J \rangle$ needed to project the CSFs in
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the basis of Slater determinants.
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the basis of Slater determinants.
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#+NAME: csf
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#+NAME: csf
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| Variable | Type | Dimensions | Description |
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| Variable | Type | Dimensions | Description |
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|-------------------+------------------+-----------------------------+------------------------------------------------|
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|-------------------+------------------+-----------------------------+-----------------------------------------|
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| ~num~ | ~dim readonly~ | | Number of CSFs |
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| ~num~ | ~dim readonly~ | | Number of CSFs |
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| ~coefficient~ | ~float buffered~ | ~(csf.num)~ | Coefficients of the CSFs from the CI expansion |
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| ~coefficient~ | ~float buffered~ | ~(csf.num)~ | Coefficients $C_I$ of the CSF expansion |
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| ~det_coefficient~ | ~float sparse~ | ~(determinant.num,csf.num)~ | Projection on the determinant basis |
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| ~det_coefficient~ | ~float sparse~ | ~(determinant.num,csf.num)~ | Projection on the determinant basis |
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#+CALL: json(data=csf, title="csf")
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#+CALL: json(data=csf, title="csf")
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@ -794,23 +794,25 @@ prim_factor =
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* Excited states (state group)
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* Excited states (state group)
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This group contains information about excited state. Since TREXIO version 2.3.0
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This group contains information about excited states. Since only a
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the state-specific data (e.g. CI/CSF coeffcients, RDMs) is written in a separate
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single state can be stored in a TREXIO file, it is possible to store
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file in order to avoid over-complicated internal logics and global state switches.
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in the main TREXIO file the names of auxiliary files containing the
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information of the other states.
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The ~file_name~ and ~label~ arrays have to be written only for the master file,
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The ~file_name~ and ~label~ arrays have to be written only for the
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e.g. the one containing the ground state wave function.
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main file, e.g. the one containing the ground state wave function
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The ~id~ and ~current_label~ attributes have to be specified for each file
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together with the basis set parameters, molecular orbitals,
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(containing both ground and excited state data).
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integrals, etc.
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The ~id~ and ~current_label~ attributes need to be specified for each file.
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#+NAME: state
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#+NAME: state
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| Variable | Type | Dimensions | Description |
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| Variable | Type | Dimensions | Description |
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|-----------------+-------+---------------+-----------------------------------------------------------------------------------------------|
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|-----------------+-------+---------------+---------------------------------------------------------------------------------------------|
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| ~num~ | ~dim~ | | Number of states (including the ground state) |
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| ~num~ | ~dim~ | | Number of states (including the ground state) |
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| ~id~ | ~int~ | | Index of a current state (0 is ground state) |
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| ~id~ | ~int~ | | Index of the current state (0 is ground state) |
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| ~label~ | ~str~ | ~(state.num)~ | Labels of all states related to this file (e.g. 'S' for singlets) |
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| ~current_label~ | ~str~ | | Label of the current state |
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| ~current_label~ | ~str~ | | Labels of the current state that is in a file |
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| ~label~ | ~str~ | ~(state.num)~ | Labels of all states |
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| ~file_name~ | ~str~ | ~(state.num)~ | Names of the TREXIO files linked to the current one (i.e. containing data for excited states) |
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| ~file_name~ | ~str~ | ~(state.num)~ | Names of the TREXIO files linked to the current one (i.e. containing data for other states) |
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#+CALL: json(data=state, title="state")
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#+CALL: json(data=state, title="state")
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@ -818,11 +820,11 @@ prim_factor =
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:results:
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:results:
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#+begin_src python :tangle trex.json
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#+begin_src python :tangle trex.json
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"state": {
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"state": {
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"num" : [ "dim", [] ]
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"num" : [ "dim", [] ]
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, "id" : [ "int", [] ]
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, "id" : [ "int", [] ]
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, "label" : [ "str", [ "state.num" ] ]
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, "current_label" : [ "str", [] ]
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, "current_label" : [ "str", [] ]
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, "label" : [ "str", [ "state.num" ] ]
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, "file_name" : [ "str", [ "state.num" ] ]
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, "file_name" : [ "str", [ "state.num" ] ]
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} ,
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} ,
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#+end_src
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#+end_src
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:end:
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:end:
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