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Add subspace diagonalization for orthogonal input #6539

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Add subspace diagonalization for orthogonal input #6539

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@Cstandardlib Cstandardlib commented Sep 27, 2025 •
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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.

@Cstandardlib Cstandardlib marked this pull request as ready for review September 27, 2025 17:38
mohanchen
mohanchen approved these changes Sep 29, 2025
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@mohanchen mohanchen self-requested a review September 29, 2025 05:46
Cstandardlib and others added 9 commits September 29, 2025 15:45
@Cstandardlib
Rename func and parameters concisely
7fcf348
@Cstandardlib
Merge branch 'develop' into perf/cg-diag_sub
b12674d
@Cstandardlib
Use short name LAPACK style
b5b5015
@Critsium-xy @Cstandardlib
[Feature] Adapt ABACUS to newest version of mtblas and mtfft (deepmod…
ddf94d6 
…eling#6548)

* Use new mtblas library

* Update annotations

* Modify fft
@Cstandardlib
Refactor: rename dngvd files (deepmodeling#6543)
dec8726 
* Rename dngvd to hegvd, add comment & docs

* Update hegvd_op docs

* Rename source files

* Change dngv/dnev to hegv/heev in source

* Rename pyabacus dngvd
@lyb9812 @sunliang98 @Cstandardlib
[Feature] TD-OFDFT (deepmodeling#6538)
6cf52ea 
* add esolver_of_tddft

* esolver_of_tddft cmakelist

* move memeber function of esolver_of_tddft to module_ofdft

* fix bug (confuse evolve_psi with evolve_phi)

* change evolve_phi with evolve_ofdft; change to vector

* details

* code optimization

* add situation of reading charge file for tdofdft

---------

Co-authored-by: Liang Sun <[email protected]>
@Cstandardlib
Improve readability
b215aab
@Cstandardlib
Rename func and parameters concisely
f015b0f
@Cstandardlib
Merge branch 'develop' into perf/cg-diag_sub
71f8573
@mohanchen mohanchen added Diago Issues related to diagonalizaiton methods Refactor Refactor ABACUS codes Features Needed The features are indeed needed, and developers should have sophisticated knowledge labels Sep 30, 2025
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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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@Cstandardlib @mohanchen @Critsium-xy @lyb9812