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User Documentation

  • Installation
    • Downloading Code
    • Dependencies
    • Installation
    • Building Documentation
  • One-Dimensional Grids
  • Radial Transformations
  • Conventions
    • Spherical Coordinates
    • Spherical Harmonics
      • Ordering
    • Angular Grids
      • Nested Grids

Example Tutorials

  • Quick Start
    • One-Dimensional Grids
    • Angular Grids
    • Atomic Grid
    • Molecular Grid
      • Visualize 3D Grid Points
      • Integrate Electron Density on the Grid
      • Interpolate Electron Density on the Grid
        • Check Interpolation Accuracy
      • Differentiate Electron Density on the Grid
        • Check interpolated derivative accuracy
        • Graphical comparisons of the accuracy
  • One-Dimensional Grids
    • Example: Visualize One-Dimensional Grid Points
    • Example: Integration of One-Variable Function on \([-1, 1]\)
      • Radial Grid: Transformation of 1D-Integration Intervals
    • Visualize Radial Grid Points
    • Example: Integration of One-Variable Function on \([0, \infty]\)
  • Angular Grids
    • Initialization of Angular Grids
    • Integral of Identity Function
    • Integral of Spherical Harmonic Function
    • Spherical Harmonics Are Orthonormal
  • Atom Grid Construction
    • Atomic Grid AtomGrid
      • Plot AtomGrid Points
    • Pruned Grids AtomGrid.from_pruned
    • Preset Grids AtomGrid.from_preset
    • Multiple Centered AtomGrids
  • Atom Grid Application
    • Construct Atomic Grid
      • Example: Integrate Electron Density
      • Example: Calculate Radial Electron Density Distribution
      • Example: Calculate Classical Coulomb Repulsion Energy
  • Molecular Grid Construction
    • Molecular Grid Details
    • Construction of Molecular Grid
      • Constructor
      • from_preset method
      • from_size method
      • from_pruned method
  • Molecular Grid Application
    • Integration
      • Example: Electron Density
    • Local Properties
      • Example: Atomic charges from molecular electron density
    • Interpolation
      • Example: Electron Density
    • Derivative Interpolation
      • Example: Weizsacker Kinetic Energy Density
    • Solving Poisson Equation
      • Example: Electrostatic Potential
  • Cubic Grids
    • Tensor 1D Grids
      • Example 1: Interpolation
      • Example 2: Visualization of \(2p_{z}\) Orbital using Tensor 1D Grid
        • i. Utility Function For Plotting Isosurfaces
        • ii. Plot \(2p_{z}\) orbital from isosurface value
    • Uniform Grid
      • Example 1: Constructing Uniform Grid Around Formaldehyde Anion
      • Example 2: Calculate and Visualize Dual Descriptor of Formaldehyde
        • i. Define utility function to calculate the dual descriptor
        • ii. Calculate and visualize dual descriptor
      • Example 3: Integrate The Dual Descriptor Domains
        • i. Define utility function to extract dual descriptor domains
        • ii. Select and integrate the positive (electrophilic) domains of the dual descriptor
        • iii. Select and integrate the negative (nucleophilic) domains of the dual descriptor
  • Interpolation and Solving Poisson’s Equation
    • Details
    • Example: Unit-charge distribution
    • Solving Poisson Equation
  • Multipole Moments

API Documentation

  • grid
    • grid package
      • Submodules
        • grid.angular module
        • grid.atomgrid module
        • grid.basegrid module
        • grid.becke module
        • grid.cubic module
        • grid.hirshfeld module
        • grid.molgrid module
        • grid.ngrid module
        • grid.ode module
        • grid.onedgrid module
        • grid.periodicgrid module
        • grid.poisson module
        • grid.rtransform module
        • grid.utils module
      • Module contents
grid
  • Search

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