API reference

This API reference documents the GauXC Python bindings: enumerations, core classes and the primary computational routines for exchange–correlation (XC) and exact-exchange (K) computations.

Contents:

• Integrator
  • Overview
  • Constructors
  • Parameters
  • Properties
  • Methods
  • compute_vxc (RKS)
  • compute_vxc (UKS)
  • compute_k
  • compute_kder
  • compute_exc_grad
  • Notes
• Molgrid
  • Constructors
  • Parameters
  • Methods
  • Examples
• Basis
  • Constructor
  • Parameters
  • Properties
  • List behavior
  • Example
• Shell
  • Constructor
  • Parameters
  • Properties
  • Methods
  • Special behavior
  • Example
• Molecule
  • Constructor
  • Parameters
  • Methods
  • List interface
  • Example
• Atom
  • Constructors
  • Parameters
  • Example
• Enumerations
  • ExecutionSpace
  • GridQuality
  • RadialQuad
  • PruningScheme
  • Usage note
• Conventions
  • Units
  • Arrays
  • Execution