Paul R. C. Kent comments

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                                            Paul R. C. Kent

Green's function details need to be in the manual

The manual should explicitly state where in the code the Green's function is implemented. i.e. How to change it.

Build fails with clang-18: non-constant-expression cannot be narrowed from type 'buffer::size_type' (aka 'long') to 'std::size_t'

Thanks for reporting Yuri. This is fixed on the develop branch; at least clang-19 is OK. We have a v4.0 release coming up soon. How useful would a backport be...

Build fails with clang-18: non-constant-expression cannot be narrowed from type 'buffer::size_type' (aka 'long') to 'std::size_t'

If you have any time/bandwidth to spend on this, can you please check if the current development branch is OK for you so that we can reduce the risk of...

Don't allow batched version to accept hamiltonian estimator input

Taking a look at this, we are not going to add legacy_estimator in future. We need to focus on estimators for the batched code and not get entangled with supporting...

Don't allow batched version to accept hamiltonian estimator input

Test this please

Bad wavefunction with spin polarized SPO using LCAO

@shivupa Thanks for reporting the problem.

Bad wavefunction with spin polarized SPO using LCAO

Thanks. It indeed seems that there is at least a problem with the converter although we can't also yet rule out the cusp correction. Results have not changed in years,...

Energy density estimator tests near 100% fail rate

Possibly we didn't follow-up and fix the underlying problems after fixing check_stats.py (bisecting from v3.17.1 to today): ``` The following tests FAILED: 431 - short-LiH_ae-vmc_hf_noj_estimator_energydensity_voronoi-4-4-check (Failed) 547 - short-LiH_pp-vmc_hf_sdj_estimator_energydensity_voronoi-4-4-check (Failed)...

Energy density estimator tests near 100% fail rate

OK, lets discuss when @PDoakORNL is back since he may have seen some additional problems while working on the batched version. Note that unfortunately we don't have cdash data older...

Energy density estimator tests near 100% fail rate

Thanks Peter. I suggest that after structure factor we make a list of problems with energy density and its tests, what we know about when they were last working etc....