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Merge pull request #99 from TREX-CoE/add-grid

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Add grid group
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Anthony Scemama 2022-12-27 17:08:00 +01:00 committed by GitHub
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@ -984,6 +984,56 @@ prim_factor =
#+end_src
:end:
* Numerical integration grid (grid group)
The molecular integrals have to be computed numerically on a grid in many applications.
A common choice for the angular grid is the one proposed by Lebedev and Laikov
[Russian Academy of Sciences Doklady Mathematics, Volume 59, Number 3, 1999, pages 477-481].
For the radial grids, many approaches have been developed over the years.
The structure of this group is adapted for the [[https://github.com/dftlibs/numgrid][numgrid]] library.
Feel free to submit a PR if you find missing options/functionalities.
#+name: grid
| Variable | Type | Dimensions | Description |
|-----------------+---------+------------------+-------------------------------------------------------------------------|
| ~description~ | ~str~ | | Details about the used quadratures can go here |
| ~rad_precision~ | ~float~ | | Radial precision parameter (not used in some schemes like Krack-Köster) |
| ~num~ | ~dim~ | | Number of grid points |
| ~max_ang_num~ | ~int~ | | Maximum number of angular grid points (for pruning) |
| ~min_ang_num~ | ~int~ | | Minimum number of angular grid points (for pruning) |
| ~coord~ | ~float~ | ~(grid.num)~ | Discretized coordinate space |
| ~weight~ | ~float~ | ~(grid.num)~ | Grid weights according to a given partitioning (e.g. Becke) |
| ~ang_num~ | ~dim~ | | Number of angular integration points (if used) |
| ~ang_coord~ | ~float~ | ~(grid.ang_num)~ | Discretized angular space (if used) |
| ~ang_weight~ | ~float~ | ~(grid.ang_num)~ | Angular grid weights (if used) |
| ~rad_num~ | ~dim~ | | Number of radial integration points (if used) |
| ~rad_coord~ | ~float~ | ~(grid.rad_num)~ | Discretized radial space (if used) |
| ~rad_weight~ | ~float~ | ~(grid.rad_num)~ | Radial grid weights (if used) |
#+CALL: json(data=grid, title="grid")
#+RESULTS:
:results:
#+begin_src python :tangle trex.json
"grid": {
"description" : [ "str" , [] ]
, "rad_precision" : [ "float", [] ]
, "num" : [ "dim" , [] ]
, "max_ang_num" : [ "int" , [] ]
, "min_ang_num" : [ "int" , [] ]
, "coord" : [ "float", [ "grid.num" ] ]
, "weight" : [ "float", [ "grid.num" ] ]
, "ang_num" : [ "dim" , [] ]
, "ang_coord" : [ "float", [ "grid.ang_num" ] ]
, "ang_weight" : [ "float", [ "grid.ang_num" ] ]
, "rad_num" : [ "dim" , [] ]
, "rad_coord" : [ "float", [ "grid.rad_num" ] ]
, "rad_weight" : [ "float", [ "grid.rad_num" ] ]
} ,
#+end_src
:end:
* Quantum Monte Carlo data (qmc group)
In quantum Monte Carlo calculations, the wave function is evaluated