From c3fc9571994fa9bae107e463cb8fd095c4c2a72d Mon Sep 17 00:00:00 2001 From: Eduard Valeyev Date: Mon, 11 Sep 2023 13:11:28 -0400 Subject: [PATCH] added Wolfram utils to madness/mra/tools --- src/madness/mra/tools/MRAMeshOrbitalPlot3D.wl | 102 + src/madness/mra/tools/README | 9 - src/madness/mra/tools/README.md | 19 + src/madness/mra/tools/h2-no1.cube | 306678 +++++++++++++++ src/madness/mra/tools/h2-no1.tree.json | 1 + src/madness/mra/tools/h2-no1.wsl | 11 + 6 files changed, 306811 insertions(+), 9 deletions(-) create mode 100644 src/madness/mra/tools/MRAMeshOrbitalPlot3D.wl delete mode 100644 src/madness/mra/tools/README create mode 100644 src/madness/mra/tools/README.md create mode 100644 src/madness/mra/tools/h2-no1.cube create mode 100644 src/madness/mra/tools/h2-no1.tree.json create mode 100755 src/madness/mra/tools/h2-no1.wsl diff --git a/src/madness/mra/tools/MRAMeshOrbitalPlot3D.wl b/src/madness/mra/tools/MRAMeshOrbitalPlot3D.wl new file mode 100644 index 00000000000..1862b783348 --- /dev/null +++ b/src/madness/mra/tools/MRAMeshOrbitalPlot3D.wl @@ -0,0 +1,102 @@ +(* ::Package:: *) + +BeginPackage["MRAMeshOrbitalPlot3D`"] + + +MRAMeshOrbitalPlot3D::usage="MRAMeshOrbitalPlot3D[fp,opts] returns a plot of the orbital stored via madness::plot_cubefile and madness::print_json_treefile in files fp.cube and fp.tree.json, respectively. Option Zoom->x can be used to produce a plot in a zoomed-in section of the simulation cell. This does not need to match the zoom value given to plot_cubefile (that only affects the resolution/extent of the Gaussian Cube mesh)." + + +Begin["`Private`"] + + +ReadTree[fileName_] := + Module[{jsonData, cellData, treeData, boxCoords, nodesData}, + jsonData = Import[fileName]; + cellData = "cell" /. jsonData; + treeData = "tree" /. jsonData; + boxCoords = {}; + Do[ + nodesData = "nodes" /. (ToString[n] /. treeData); + Do[AppendTo[boxCoords, Prepend[Interpreter["Integer"] /@ + StringSplit[Part[nodesData[[i]], 1], {"[", "]", ","}], n]], {i, Length[ + nodesData]}]; + , + {n, 0, Length[treeData] - 1} + ]; + Return[{cellData, boxCoords}] + ]; + +BoxToXYZCoords[cell_, box_] := + Module[{S}, + S = Table[cell[[xyz, 2]] - cell[[xyz, 1]], {xyz, 3}]; + Return[{{cell[[1, 1]] + S[[1]] box[[2]] / (2 ^ box[[1]]), cell + [[2, 1]] + S[[2]] box[[3]] / (2 ^ box[[1]]), cell[[3, 1]] + S[[3]] box + [[4]] / (2 ^ box[[1]])}, {cell[[1, 1]] + S[[1]] (box[[2]] + 1) / (2 ^ + box[[1]]), cell[[2, 1]] + S[[2]] (box[[3]] + 1) / (2 ^ box[[1]]), cell + [[3, 1]] + S[[3]] (box[[4]] + 1) / (2 ^ box[[1]])}}] + ]; + +BoxToGraphics[cell_, box_, nmax_, omax_(* opacity value of the smallest + boxes *), shadeexp_(* opacity of box at level n-1 is this times smaller + than than of box at level n *)] := + Module[{}, + Return[{Opacity[omax / shadeexp ^ (nmax - box[[1]])], Cuboid + @@ BoxToXYZCoords[cell, box]}] + ]; + +(* +MaxLevel,MinLevel: show boxes with resolution level [nmin,nmax] +Zoom: limit PlotRange to cell/Zoom +*) + +Options[MRAMeshOrbitalPlot3D] = {MaxLevel -> Infinity, MinLevel -> 0, Zoom + -> 1}; + +(* plots orbital and its mesh superimposed *) + +MRAMeshOrbitalPlot3D[filePrefix_, opt : OptionsPattern[{MRAMeshOrbitalPlot3D, + Graphics3D, ListContourPlot3D, Show}]] := + Module[ + {simulationCell, boxTreeCoords, bohr2angstrom, selectedBoxes, + boxGraphics, meshPlot, orbitalPlot, nmax, nmin, zoom, omax, shadeexp, + actualNMax, plotRange} + , + (* process options *) + nmax = OptionValue[MaxLevel]; + nmin = OptionValue[MinLevel]; + zoom = OptionValue[Zoom]; + (* these are hardwired since they are not needed for most users + *) + omax = 0;(* opacity value of the smallest boxes *) + shadeexp = 1.9;(* opacity of box at level n-1 is this times smaller + than than of box at level n *) + {simulationCell, boxTreeCoords} = ReadTree[filePrefix <> ".tree.json" + ]; (* the deduced hardwired value used by Wolfram when importing Gaussian + Cube file *) bohr2angstrom = 0.529177249; + simulationCell *= bohr2angstrom; + (* override default PlotRange *) + plotRange = + If[OptionValue[PlotRange] === All, + simulationCell / zoom + , + OptionValue[PlotRange] + ]; + selectedBoxes = Select[boxTreeCoords, #[[1]] <= nmax && #[[1]] + >= nmin&]; + actualNMax = MaximalBy[selectedBoxes, #[[1]]&][[1, 1]]; + boxGraphics = Map[BoxToGraphics[simulationCell, #, actualNMax, + omax, shadeexp]&, selectedBoxes]; + meshPlot = Graphics3D[boxGraphics, Boxed -> False, Evaluate @ + FilterRules[{opt}, Options[Graphics3D]]]; + orbitalPlot = Import[filePrefix <> ".cube", "Graphics3D", Boxed + -> False, Evaluate @ FilterRules[{opt}, Options[ListContourPlot3D]]] + ; + Return[Show[{orbitalPlot, meshPlot}, Evaluate @ FilterRules[{ + opt, PlotRange -> plotRange}, Options[Graphics3D]]]]; + ]; + + +End[] + + +EndPackage[] diff --git a/src/madness/mra/tools/README b/src/madness/mra/tools/README deleted file mode 100644 index 203a07f6c00..00000000000 --- a/src/madness/mra/tools/README +++ /dev/null @@ -1,9 +0,0 @@ -This directory contains - - - autocorr.mw ... a Maple worksheet to generate the autocorrelation coefficients - - - dump2.py with dependencies ... a Python program to generate the two-scale coefficients - - Run with "python dump2.py" - - - quadrature.py can be easily modified to generate the full-precision Gauss-Legendre coeffs diff --git a/src/madness/mra/tools/README.md b/src/madness/mra/tools/README.md new file mode 100644 index 00000000000..17e2b02e443 --- /dev/null +++ b/src/madness/mra/tools/README.md @@ -0,0 +1,19 @@ +# Contents + +This directory contains various utilities: + +- autocorr.mw ... a Maple worksheet to generate the autocorrelation coefficients +- dump2.py with dependencies ... a Python program to generate the two-scale coefficients. Run with `python dump2.py` +- quadrature.py can be easily modified to generate the full-precision Gauss-Legendre coeffs +- MRAMeshOrbitalPlot3D.wl ... a Wolfram language ("Mathematica", for the old school) package for plotting orbitals stored in the Gaussian Cube format (see `madness::plot_cubefile`) along with the mesh stored a JSON format (see `madness::print_tree_jsonfile`). + +## MRAMeshOrbitalPlot3D.wl + +- if you have [https://www.wolfram.com/wolframscript/](WolframScript) installed (yes by default on Windows/Linux; on a Mac need to [https://www.wolfram.com/wolframscript/](download/install manually)) to plot from command-line or shell script. See a quick example in `h2-no1.wsl`; to try out execute `./h2-no1.wsl > h2-no1.pdf` +- more elaborate plotting is best done from a Mathematica notebook. Here's a brief example: +```Wolfram +<< "/path/to/madness/source/dir/src/madness/mra/tools/MRAMeshOrbitalPlot3D.wl" + +(* this assumes that data.cube (produced by madness::plot_cubefile) and data.tree.json (produced by madness::print_tree_jsonfile) exist in /path/to/data +MRAMeshOrbitalPlot3D["/path/to/data"] +``` diff --git a/src/madness/mra/tools/h2-no1.cube b/src/madness/mra/tools/h2-no1.cube new file mode 100644 index 00000000000..6d3af2fcfbd --- /dev/null +++ b/src/madness/mra/tools/h2-no1.cube @@ -0,0 +1,306678 @@ +cube file from MADNESS +comment line +2 -4.00000000 -4.00000000 -4.00000000 +129 0.062500 0.000000 0.000000 +129 0.000000 0.062500 0.000000 +129 0.000000 0.000000 0.062500 +1 1 0.00000000 0.00000000 -0.70055927 +1 1 0.00000000 0.00000000 0.70055927 + 6.80498e-05 7.07221e-05 7.34444e-05 7.62133e-05 7.90249e-05 8.18743e-05 8.47560e-05 + 8.76639e-05 9.05910e-05 9.35300e-05 9.64726e-05 9.94103e-05 1.02334e-04 1.05234e-04 + 1.08100e-04 1.10922e-04 1.13688e-04 1.16389e-04 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