Fix: Fix UPF100 negative lmax handling

[sunliang98]

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Linked Issue

Fix #7208

Unit Tests and/or Case Tests for my changes

• A unit test is added for each new feature or bug fix.

What's changed?

This PR fixes a stability issue when reading legacy UPF100 pseudopotentials where nbeta == 0 and lmax < 0 (for example, lmax = -1 in H.pz-vbc.UPF). The parser now normalizes this case to a safe value to prevent invalid dimension propagation and intermittent runtime failures.

To prevent regressions, this PR also adds an LCAO test case (02_NAO_Gamma/scf_upf100).

Any changes of core modules? (ignore if not applicable)

• Example: I have added a new virtual function in the esolver base class in order to ...

[Copilot]

Pull request overview

This PR hardens the UPF100 pseudopotential reader against legacy files where nbeta == 0 and lmax < 0, preventing negative-dimension propagation and early-runtime failures, and adds a regression test case.

Changes:

• Normalize legacy UPF100 header cases (nbeta == 0 && lmax < 0) to a safe lmax = 0.
• Add additional validation while reading <PP_DIJ> indices to prevent out-of-range matrix writes.
• Add a new LCAO regression test case (02_NAO_Gamma/scf_upf100) and register it in the CPU test list.

Reviewed changes

Copilot reviewed 7 out of 7 changed files in this pull request and generated 2 comments.

Show a summary per file

File	Description
source/source_cell/read_pp_upf100.cpp	Normalizes legacy lmax and adds <PP_DIJ> bounds checking to avoid invalid allocations / writes.
tests/02_NAO_Gamma/scf_upf100/INPUT	Adds a new LCAO SCF test input targeting UPF100 legacy pseudopotentials.
tests/02_NAO_Gamma/scf_upf100/STRU	Defines the benzene structure and references legacy UPF100 pseudopotentials.
tests/02_NAO_Gamma/scf_upf100/KPT	Gamma-only k-point setup for the new test.
tests/02_NAO_Gamma/scf_upf100/result.ref	Reference outputs for autotest validation.
tests/02_NAO_Gamma/scf_upf100/README	Brief description of the new test case.
tests/02_NAO_Gamma/CASES_CPU.txt	Registers scf_upf100 in the NAO Gamma CPU test suite.

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[mohanchen]

LGTM