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Add matrix_dot function #561

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merged 12 commits into from
Dec 18, 2024
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EricaCMitchell
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@EricaCMitchell EricaCMitchell commented Dec 2, 2024

Description

Adds matrix_dot to perform an inner product without conjugation in the bra.

Details

  • Introduces matrix_dot functions in vmra.h
  • Copies inner_local in funcimpl.h to dot_local removing complex conjugation in dot_local_X
  • Adds checks using MADNESS_CHECK to testvmra.cc so that test fails if error threshold is not met
  • Update some structs to be explicitly defaulted

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@evaleev evaleev left a comment

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@EricaCMitchell sorry, no go.

  • MADNESS lacks standard format convention. So the code is pretty much formatted randomly. (some ppl even use tabs, which is makes the code look different in different editors ... maybe wrong default still better than no default???)
  • Never good idea to reformat existing code. Makes code review or history tracking impossible.

Please extract the new changes out and resubmit.

@EricaCMitchell
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I reverted the formatting. Although there's no standard format, I am getting a lot of clang-tidy suggestions, such as: performance-unnecessary-value-param, readability-avoid-const-params-in-decls, google-explicit-constructor, and cppcoreguidelines-pro-type-member-init. Is it worth trying to fix some of these?

@evaleev evaleev merged commit 265b912 into m-a-d-n-e-s-s:master Dec 18, 2024
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2 participants