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Feature: Add davidson function to pyabacus #5112

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merged 9 commits into from
Sep 17, 2024
Merged

Feature: Add davidson function to pyabacus #5112

merged 9 commits into from
Sep 17, 2024

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a1henu
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@a1henu a1henu commented Sep 17, 2024

This commit adds the davidson function to pyabacus package, which is responsible for diagonalizing the Hamiltonian matrix using Davison method.

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Fix #5099

@mohanchen mohanchen merged commit a29afee into deepmodeling:develop Sep 17, 2024
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@mohanchen mohanchen added the Features Needed The features are indeed needed, and developers should have sophisticated knowledge label Sep 17, 2024
@a1henu a1henu deleted the feature_diago_david branch September 17, 2024 08:21
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mm_op is actually an matrix-blockvector operator. Should it be renamed to matvec or suchlike?

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@mohanchen mohanchen mohanchen approved these changes

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Pythonization of hsolver::DiagoDavid Module
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