add overlap output in feature_to_block

deepmodeling / DeePTB

DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.

GNU Lesser General Public License v3.0

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Closed AsymmetryChou closed 1 month ago

AsymmetryChou commented 2 months ago

enable feature_to_block to construct overlap matrix block.

AsymmetryChou commented 2 months ago

画能带时直接通过了HR2HK类完成了从feature到HK的变换，HR block封装在里面，每个HR_block完成赋值之后乘上相位累加，但HR_block在for循环中每次都被释放掉了，还是写一个独立的feature2HR比较方便些

floatingCatty commented 1 month ago

画能带时直接通过了HR2HK类完成了从feature到HK的变换，HR block封装在里面，每个HR_block完成赋值之后乘上相位累加，但HR_block在for循环中每次都被释放掉了，还是写一个独立的feature2HR比较方便些

这个功能好像就是feature2block?

AsymmetryChou commented 1 month ago

这个功能好像就是feature2block? 原本的feature2block里面应该只有HR block，没有SR block。这里增加的是overlap呢