qimpy
QimPy: Quantum-Integrated Multi-PhYsics
Functions
Update CUDA_VISIBLE_DEVICES to select one GPU based on local_rank of process. |
Classes
Base class of objects in tree for construction and checkpointing. |
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Energy of system with access to components |
Modules
Message Passing Interface. |
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Run configuration / hardware resources. |
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High-level profiling utilities. |
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I/O functionality including checkpoints and logging. |
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MPI communication utilities. |
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Math functions extending the core torch set. |
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Shared algorithms for optimization and self-consistency. |
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Bravais lattice and unit cell |
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Point- and space-group detection and enforcement |
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Grids, fields and their operations |
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Electronic density-functional theory. |
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