Test: Add <phi|r_a|p_{l,m}> snap_psibeta unit test#7587
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Summary
This PR strengthens the RT-TDDFT velocity-gauge beta-projector snapshot coverage by comparing
snap_psibeta_half_tddftagainst the existingcal_r_overlap_Rtwo-center reference path for both the projector overlap and the Cartesian position moments.Changes
snap_psibeta_half_tddftunit test to use real Ti orbital and UPF beta-projector data instead of synthetic beta projectors.nlm[0] = <phi|p_{l,m}>nlm[1..3] = <phi|r_a|p_{l,m}>r * p_l(r)radial-projector convention used by UPF beta projectors.p_l(r) * r^2 drvolume-integral contribution from storedr * p_l(r)data.cal_r_overlap_Rorbital-index maps robust when a test-builtUnitCellhas more orbitals thanPARAM.globalv.nlocal.Verification
Not run while drafting this PR text.
Recommended focused check:
ctest --test-dir build -R '^MODULE_LCAO_tddft_snap_psibeta_half_test$' --output-on-failureINPUT And Documentation
No INPUT parameter behavior is changed, so
docs/parameters.yamlanddocs/advanced/input_files/input-main.mddo not need updates.Notes For Reviewers
cal_r_overlap_R::get_psi_r_beta, so the test now checks the same physical Ti UPF beta projectors used by the production nonlocal setup path.