qimpy

QimPy: Quantum-Integrated Multi-PhYsics

Functions

set_gpu_visibility

Update CUDA_VISIBLE_DEVICES to select one GPU based on local_rank of process.

Classes

TreeNode	Base class of objects in tree for construction and checkpointing.
Energy	Energy of system with access to components

Modules

qimpy.algorithms	Shared algorithms for optimization and self-consistency.
qimpy.dft	Electronic density-functional theory.
qimpy.grid	Grids, fields and their operations
qimpy.interfaces	Interfaces to other codes.
qimpy.io	I/O functionality including checkpoints and logging.
qimpy.lattice	Bravais lattice and unit cell
qimpy.math	Math functions extending the core torch set.
qimpy.mpi	MPI communication utilities.
qimpy.pre_init	Initialization that must occur before all other imports: - Create log.
qimpy.profiler	High-level profiling utilities.
qimpy.rc	Run configuration / hardware resources.
qimpy.symmetries	Point- and space-group detection and enforcement
qimpy.transport