[Code scan] Reject one-past angular momentum indices in TwoCenterTable

[njzjz]

This issue is a result of a Codex global repository scan.

TwoCenterTable::is_present() bounds-checks the final angular momentum index with l <= index_map_.shape().dim_size(6). The table is allocated with length bra.lmax() + ket.lmax() + 1, so valid indices are 0..dim_size(6)-1. Passing l == dim_size(6) can therefore call index_map_.get_value(...) one past the allocated final dimension.

Allocation:

abacus-develop/source/source_basis/module_nao/two_center_table.cpp

Lines 39 to 47 in 84ca04b

	// index the table by generating a map from (itype1, l1, izeta1, itype2, l2, izeta2, l) to a row index
	index_map_.resize({bra.ntype(),
	bra.lmax() + 1,
	bra.nzeta_max(),
	ket.ntype(),
	ket.lmax() + 1,
	ket.nzeta_max(),
	bra.lmax() + ket.lmax() + 1});
	std::fill(index_map_.data<int>(), index_map_.data<int>() + index_map_.NumElements(), -1);

Bounds check:

abacus-develop/source/source_basis/module_nao/two_center_table.cpp

Lines 125 to 139 in 84ca04b

	bool TwoCenterTable::is_present(const int itype1,
	const int l1,
	const int izeta1,
	const int itype2,
	const int l2,
	const int izeta2,
	const int l) const
	{
	// The given indices map to an entry in the table if they fall within the bounds of index_map_ and
	// the value of the entry in index_map_ is non-negative
	return itype1 >= 0 && itype1 < index_map_.shape().dim_size(0) && l1 >= 0 && l1 < index_map_.shape().dim_size(1)
	&& izeta1 >= 0 && izeta1 < index_map_.shape().dim_size(2) && itype2 >= 0
	&& itype2 < index_map_.shape().dim_size(3) && l2 >= 0 && l2 < index_map_.shape().dim_size(4) && izeta2 >= 0
	&& izeta2 < index_map_.shape().dim_size(5) && l >= 0 && l <= index_map_.shape().dim_size(6)
	&& index_map_.get_value<int>(itype1, l1, izeta1, itype2, l2, izeta2, l) >= 0;

Relevant code:

index_map_.resize({...,
                   bra.lmax() + ket.lmax() + 1});
...
&& izeta2 < index_map_.shape().dim_size(5) && l >= 0 && l <= index_map_.shape().dim_size(6)
&& index_map_.get_value<int>(itype1, l1, izeta1, itype2, l2, izeta2, l) >= 0;

Suggested fix:

Use l < index_map_.shape().dim_size(6), matching the neighboring dimension checks, before indexing index_map_.