Basis transfer code #216
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Basis transfer code #216
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QG-phy
reviewed
Dec 23, 2024
| @@ -104,6 +104,7 @@ | |||
| AtomicDataDict.HAMILTONIAN_KEY, # new # should be nested | |||
| AtomicDataDict.OVERLAP_KEY, # new # should be nested | |||
| AtomicDataDict.ENERGY_EIGENVALUE_KEY, # new # should be nested | |||
| AtomicDataDict.EIGENVECTOR_KEY, # new # should be nested | |||
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是想把eigenvector 加入训练标签吗？估计不行啊。求导会出问题。
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这块是deeptb接dftio算实空间LDOS的时候用的
QG-phy
reviewed
Dec 23, 2024
QG-phy
approved these changes
Jan 1, 2025
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Add a new loss function: EigHamLoss
Add a new eigenvalue and eigenvector calculation module: I want to use the eigenvector constraint, instead of the Hamiltonian and overlap to bind the model from overfitting, but it fails. The module still works.