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Add subspace diagonalization for orthogonal input#6559

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mohanchen merged 8 commits into
deepmodeling:developfrom
Cstandardlib:perf/cg
Oct 1, 2025
Merged

Add subspace diagonalization for orthogonal input#6559
mohanchen merged 8 commits into
deepmodeling:developfrom
Cstandardlib:perf/cg

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@Cstandardlib Cstandardlib commented Sep 30, 2025

Linked Issue

Fix #5615

Description

  • diagH_subspace is used in hsolver to do a diagonalization in the subspace spanned by given psi vectors.
  • When input vectors are orthogonal, there is no need to do the overlap and solve generalized eigenvalue problems.
  • Add a parameter to support this procedure without assigning and calculating overlap block.
  • Remove need_subspace parameter not needed in dav_subspace code.

@Cstandardlib Cstandardlib added Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes Diago Issues related to diagonalizaiton methods labels Sep 30, 2025
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LGTM, I think we should add unit tests for these functions.

@mohanchen mohanchen merged commit 5411878 into deepmodeling:develop Oct 1, 2025
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@mohanchen OK,I'll add tests for this set of functions.

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Diago Issues related to diagonalizaiton methods Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes

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Need subspace diagonalization without scc

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