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.MPI

Message Passing Interface.

qimpy.rc

Run configuration / hardware resources.

qimpy.profiler

High-level profiling utilities.

qimpy.io

I/O functionality including checkpoints and logging.

qimpy.mpi

MPI communication utilities.

qimpy.math

Math functions extending the core torch set.

qimpy.algorithms

Shared algorithms for optimization and self-consistency.

qimpy.lattice

Bravais lattice and unit cell

qimpy.symmetries

Point- and space-group detection and enforcement

qimpy.grid

Grids, fields and their operations

qimpy.dft

Electronic density-functional theory.

qimpy.transport