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Perform contractions using TBLIS #40

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Perform contractions using TBLIS #40

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fevangelista
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@fevangelista fevangelista commented Jun 25, 2020

This PR will add the ability to perform contractions using the TBLIS library. TBLIS is enabled at compilation by passing the arguments:

-DENABLE_TBLIS=ON -DTBLIS=<tblis installation directory>
  • Add TBLIS to CMakeFiles.txt
  • Implement contract() using TBLIS
  • Perform straight DGEMM calls using BLAS
  • Tests run

@jturney
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jturney commented Jun 25, 2020

Nice! One of our grad students has been playing with TBLIS, too, with very impressive performance benefits.

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Looks really good!

@loriab
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loriab commented Jun 26, 2020

One morsel of cmake integration you might like to do now is to made a "component" of TBLIS in the ambit cmake. Would be something like replacing shared with tblis and @BUILD_SHARED_LIBS@ with @ENABLE_TBLIS@ in https://github.com/dgasmith/gau2grid/blob/master/cmake/gau2gridConfig.cmake.in#L48-L54 . Then in your personal psi4's you can add find_package(ambit ... COMPONENTS tblis) so that you only detect ambits with tblis.

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3 participants