Welcome to gbasis’s documentation!

GBasis is a HORTON3 package for calculating Gaussian Basis integrals.

User Documentation

• Getting Started
  • Calculating Integrals
  • Functions on grids
  • Packaged Basis Sets
• Install
  • Dependencies
  • Installation (from Conda)
  • Installation (from source)
  • Installation (by-hand)
  • Testing
  • Building Docs
• Python Interface
  • Unique basis set for all atoms
  • Specifying different basis sets for different atoms
  • Loading custom basis sets from file
  • Defining basis sets with Python code
• Gaussian basis sets
  • Collected notes on Gaussian basis sets
• Computing an integral involving the electron density
• Constructing a one-body operator from a real-space potential

Developer Documentation

• Developing on GBasis
  • Calling C++ from Python using Cython
  • GBasis structure
  • Implementing 2-electron integrals
• Publishing Contributions
  • Tips
  • Documentation changes
  • Introducing new dependencies

API Reference:

• Python API
  • gbasis package
• C++ Backend API
  • Class Hierarchy
  • File Hierarchy
  • Full API

Indices and tables

• Index
• Module Index
• Search Page