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Fix: lack of real-number version of dngvx_op in dav_subspace #5443

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merged 1 commit into from
Nov 10, 2024

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@maki49 maki49 commented Nov 8, 2024

Fix dav_subspace "psi_norm <= 0" problem (#5376) in some gamma-only cases .
Multi-k cases still have other problems.

@maki49 maki49 requested a review from haozhihan November 8, 2024 10:24
@maki49 maki49 changed the title Fix: lack of real number version of lapack diagonalization (dsygvx) in dngvx_op Fix: lack of real-numbe version of dngvx_op in dav_subspace Nov 8, 2024
@maki49 maki49 changed the title Fix: lack of real-numbe version of dngvx_op in dav_subspace Fix: lack of real-number version of dngvx_op in dav_subspace Nov 8, 2024
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LGTM

@mohanchen mohanchen merged commit 32ba8d4 into deepmodeling:develop Nov 10, 2024
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@mohanchen mohanchen added Bugs Bugs that only solvable with sufficient knowledge of DFT Diago Issues related to diagonalizaiton methods and removed Bugs Bugs that only solvable with sufficient knowledge of DFT labels Nov 13, 2024
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3 participants