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running examples doesn't match sample outputs #13

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joshkamm opened this issue Nov 5, 2024 · 0 comments · May be fixed by #18
Open

running examples doesn't match sample outputs #13

joshkamm opened this issue Nov 5, 2024 · 0 comments · May be fixed by #18
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@ndmeier25

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joshkamm commented Nov 5, 2024

@ndmeier25 Paul mentioned in a recent conversation that geom_2 and geom_3 are giving different outputs than the sample outputs. He thought the integrals look reasonable but they don't match precisely, so he asked me to ask you to look into that.
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Updated reference integrals to reflect current state of the code ZimmermanGroup/SlaterGPU
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@joshkamm @ndmeier25