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