qimpy
QimPy: Quantum-Integrated Multi-PhYsics
Module Attributes
Log for the qimpy module, configurable using |
Classes
Energy of system with access to components |
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Overall system to calculate within QimPy |
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Base class of objects in tree for construction and checkpointing. |
Modules
Electronic sub-system |
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Export data to interface with other codes. |
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Geometry actions: relaxation and dynamics. |
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Grids, fields and their operations |
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Ionic sub-system |
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Bravais lattice and unit cell |
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Run configuration / hardware resources. |
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Stand-alone QimPy calculation from YAML input file |
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Point- and space-group detection and enforcement |
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Shared utility functions and classes |