DFT Module

The dp5.dft package provides a backend-agnostic workflow for running quantum chemistry calculations and parsing outputs into the data structures used by DP5.

This section documents:

• the class inheritance model used by DFT backends,

• the orchestration logic from dispatch to parsed outputs,

• the backend class methods and helper functions.

• DFT Architecture And Class Logic
  • Overview
  • Class Inheritance
  • Execution Flow
  • Core Base Class Logic
  • Backend Responsibilities
• DFT API Reference
  • Dispatcher Functions
  • Base Class
  • Concrete Backends