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Add normalize parameter to gauxc_basisset_new_from_shells#199

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franzpoeschel wants to merge 1 commit intowavefunction91:skalafrom
franzpoeschel:basisset-add-normalize-parameter
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Add normalize parameter to gauxc_basisset_new_from_shells#199
franzpoeschel wants to merge 1 commit intowavefunction91:skalafrom
franzpoeschel:basisset-add-normalize-parameter

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@franzpoeschel
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This is the C function bound to Fortran here. Leaving the normalize param unspecified here seems like undefined behavior.

/**
 * @brief Create a new BasisSet instance from arrays of shells.
 * @param status Status object to capture any errors.
 * @param shells Pointer to an array of GauXCShell.
 * @param nshells Number of shells in the array.
 * @param normalize Whether to normalize the basis functions.
 * @return Handle to the created BasisSet.
 */
extern GauXCBasisSet gauxc_basisset_new_from_shells(
   GauXCStatus* status,
   GauXCShell* shells,
   size_t nshells,
   bool normalize
);

@franzpoeschel franzpoeschel force-pushed the basisset-add-normalize-parameter branch from 6458d3a to c9aab15 Compare April 27, 2026 13:33
@awvwgk awvwgk self-requested a review April 30, 2026 07:02
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awvwgk commented Apr 30, 2026

Thanks for the feedback, implemented in #174 and added to the skala branch.

@awvwgk awvwgk closed this Apr 30, 2026
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2 participants