Fix container type and empty-vector defects in the composite quadratures - #105
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Fix container type and empty-vector defects in the composite quadratures#105susilehtola wants to merge 1 commit into
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Three unrelated defects in the same two headers.
SubQuadrature's generator declared its weights in the *point* container
type and returned it as the weight_container half of the tuple:
point_container points ( ... );
point_container weights( ... ); // wrong type
This compiles today only because every radial quadrature happens to use
std::vector<double> for both. It breaks as soon as the two differ, which
is exactly what mixed precision needs: SubQuadrature<Becke<float,double>>
does not compile before this change. Two of the surrounding assertions
also tested `>= 0` on size_t, which is vacuous; drop them and keep the
bounds that say something.
RadialGridPartition::finalize() read partition_idx_.back() without
checking that anything had been added, which is undefined behaviour on an
empty vector. make_pruned_grid() guards against an empty region list one
layer up, but finalize() is public and the class is default-constructible,
so the guard is not structural. Throw instead.
Six adaptor overrides in the two spherical quadrature headers were
written as `override {;` -- a stray empty statement after the opening
brace. Harmless, but remove them.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01FDTFYJMQ76iujDFNHzZyXF
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Three unrelated defects in the same two headers.
SubQuadrature's generator declared its weights in the point container
type and returned it as the weight_container half of the tuple:
This compiles today only because every radial quadrature happens to use
std::vector for both. It breaks as soon as the two differ, which
is exactly what mixed precision needs: SubQuadrature<Becke<float,double>>
does not compile before this change. Two of the surrounding assertions
also tested
>= 0on size_t, which is vacuous; drop them and keep thebounds that say something.
RadialGridPartition::finalize() read partition_idx_.back() without
checking that anything had been added, which is undefined behaviour on an
empty vector. make_pruned_grid() guards against an empty region list one
layer up, but finalize() is public and the class is default-constructible,
so the guard is not structural. Throw instead.
Six adaptor overrides in the two spherical quadrature headers were
written as
override {;-- a stray empty statement after the openingbrace. Harmless, but remove them.
Co-Authored-By: Claude Opus 5 (1M context) noreply@anthropic.com
Claude-Session: https://claude.ai/code/session_01FDTFYJMQ76iujDFNHzZyXF