Welcome to grid’s documentation!

Grid is a free and open-source Python library for numerical integration, interpolation and differentiation of interest for the quantum chemistry community. Grid is intended to support molecular density-functional (DFT) theory calculations, but it also periodic boundary conditions.

Please use the following citation in any publication using grid library:

“Grid: A Python Library for Molecular Integration, Interpolation, Differentiation and More.”, A. Tehrani, X. D. Yang, M. Martinez-Gonzalez,, L. Pujal, R. Hernandez‐Esparza, M. Chan, E. Vohringer‐Martinez, T. Verstraelen, P. W. Ayers, F. Heidar‐Zadeh

The Grid source code is hosted on GitHub and is released under the GNU General Public License v3.0. We welcome any contributions to the Grid library in accordance with our Code of Conduct; please see our Contributing Guidelines. Please report any issues you encounter while using Grid library on GitHub Issues. For further information and inquiries please contact us at qcdevs@gmail.com.

Functionality

• One-dimensional integration

  • quadratures

  • transformations

• Multivariate integration

  • Hypercubes:

    • Tensor product of one-dimensional quadratures

    • Rectilinear (a.k.a uniform) and skewed grids

  • Integration over sphere:

    • Lebedev-Laikov grids

    • Symmetric Spherical T-Designs

  • Molecular integration:

    • Atom in molecule weights (nuclear weight functions)

      • Hirshfeld weights

      • Becke weights

• Interpolation & differentiation

• General ODE solver and Poisson solver

Modules

Modules	Description
One-dimensional Grids	Integration of real-valued function over real line.
Radial Transform	Transforming one-dimensional grids from one interval to another.
Angular Grids	Integrating functions over sphere/angular coordinates.
ODE	Solving linear ordinary differential equations.
Poisson	Solving the Poisson equation.
Atomic Grid	Integrating real-valued function over three-dimensional Euclidean space.
Becke Weights	Type of nuclear weight function/atom in molecule weights.
Hirshfield Weights	Type of nuclear weight function/atom in molecule weights.
Molecular Grids	Integration of general functions in three-dimensional space.
Cubic Grids	Hyper-Rectangular Grid in either two or three dimensions.
Periodic Grids	Integrating periodic functions in 1, 2 or 3 dimensions.

User Documentation

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

Example Tutorials

• Quick Start
• One-Dimensional Grids
• Angular Grids
• Atom Grid Construction
• Atom Grid Application
• Molecular Grid Construction
• Molecular Grid Application
• Cubic Grids
• Interpolation and Solving Poisson’s Equation
• Multipole Moments

API Documentation

• grid
  • grid package

Indices and tables

• Index

• Module Index

• Search Page