qimpy

QimPy: Quantum-Integrated Multi-PhYsics

Module Attributes

log	Log for the qimpy module, configurable using qimpy.utils.log_config()

Classes

Energy	Energy of system with access to components
System	Overall system to calculate within QimPy
TreeNode	Base class of objects in tree for construction and checkpointing.

Modules

qimpy.electrons	Electronic sub-system
qimpy.export	Export data to interface with other codes.
qimpy.geometry	Geometry actions: relaxation and dynamics.
qimpy.grid	Grids, fields and their operations
qimpy.ions	Ionic sub-system
qimpy.lattice	Bravais lattice and unit cell
qimpy.rc	Run configuration / hardware resources.
qimpy.run	Stand-alone QimPy calculation from YAML input file
qimpy.symmetries	Point- and space-group detection and enforcement
qimpy.utils	Shared utility functions and classes