Paul R. C. Kent

@NastaMauger thanks for pursuing this. This feature was only just added and clearly has had limited use. The initial test was just enough to check the mechanics of this feature,...

1. Q. Do you know if TREXIO would support converting the output of PySCF multireference formats to the format used by QP? Since the QP route works per your testing,...

Thanks for starting on this. Q. Will searching on equal coefficients suffice? e.g. Is the situation where there are coefficients c and -c infrequent? Some more complex description or grouping...

Clearly before doing any further work on #5582 or tackling the various issues with use of multideterminant wavefunctions we need to first add one or more proper meaningful+sensitive tests for...

The request is initially just for inputs that generate the same energy with multiple different codes. Based on #5589 we'll also eventually need a spin polarized version of a small...

Benzene is likely too big to run quickly to a useful accuracy; we have to be able to detect errors in handling the CI coefficients which presumably will need a...

We need to be able to run the QMC quickly to a useful accuracy. The QMC is the bottleneck.

We need one or more inputs that trigger this bug. i.e. a reproducer. You pick. Needs to fit the specifications described above (small, quick to run in QMC, ECP, significantly...

Agree this is useful. We will merge after the release to avoid modifying CMakeLists.txt just ahead of a release. I assume you have found https://docs.qmcpack.org/doxygen/doxy/ , which is run nightly....

Can you give an example of what is missing from the current doxygen created files so that I can check the regeneration? The website has a current date, so it...