From d060acdd8e171d5bbc6a0d68c2eebb863807329e Mon Sep 17 00:00:00 2001 From: q-posev Date: Tue, 20 Sep 2022 14:40:31 +0200 Subject: [PATCH] Add grid group --- trex.org | 50 ++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 50 insertions(+) diff --git a/trex.org b/trex.org index f8080d2..f4dbd1a 100644 --- a/trex.org +++ b/trex.org @@ -889,6 +889,56 @@ 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