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Fix: rmax set in e3 model #197

Merged
merged 15 commits into from
Jul 25, 2024
Merged

Fix: rmax set in e3 model #197

merged 15 commits into from
Jul 25, 2024

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floatingCatty
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@floatingCatty floatingCatty commented Jun 21, 2024

  1. Fix: rmax set in e3 model. It does not need to be larger than the max in the dataset
  2. Update(band.py): optimize the band plotting style
  3. Updata(loss.py): supporting onsite_shift in all Hamiltonian loss functions, and implementing a batched method to compute onsite_shift factor for multiple frames.
  4. Fix(loss.py): fix HamilLossAnalysis, to support onsite_shift, and fixed the bug in visualization that does not support different bases for different elements.

@floatingCatty floatingCatty requested a review from QG-phy July 9, 2024 12:48
@QG-phy QG-phy merged commit d3c88f2 into deepmodeling:main Jul 25, 2024
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2 participants