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Simplify integral code #149

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marvinfriede opened this issue Jun 7, 2024 · 0 comments · Fixed by #162
Closed
4 tasks done

Simplify integral code #149

marvinfriede opened this issue Jun 7, 2024 · 0 comments · Fixed by #162
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enhancement New feature or request

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marvinfriede commented Jun 7, 2024 •
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  • do not store integral matrices internally in integral classes
  • pass overlap matrix to higher-order multipole moments instead of accessing internal storage
  • simplify integral class vs. integral implementation (should improve device moving via .to as well)
  • store matrices via caching in calculator
@marvinfriede marvinfriede self-assigned this Jun 7, 2024
@marvinfriede marvinfriede added the enhancement New feature or request label Jun 7, 2024
@marvinfriede marvinfriede linked a pull request Aug 24, 2024 that will close this issue
Refactor integral code #162
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Refactor integral code grimme-lab/dxtb
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