deepmodeling / deepmodeling/dftio
Final Etot extractor is necessary in DFTIO
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enhancement
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Description
To serve wider applicaitons and multiple loss functions formula in Machine Leanring Electronic Simulaitons, it's necessary to implement an Extractor of Final total energy `Etot` in DFTIO.
This extractor would at least serve the following DFT packages:
- ABACUS
- SIESTA
This extractor should support extraction of Etot in various scenarios like static calculation and MD.
The extracted `Etot` would be saved as a scalar for single structure and a list for a trajectory.
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