Jaron T. Krogel comments

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                                            Jaron T. Krogel

XML files and UPF files have different reference states

Good catch. Accelerating the convergence is important. Another relevant issue is that if one calculates Lowdin/Mulliken charges (which we generally have an interest in doing), then the atomic states from...

Batched drivers no longer take "checkpoint" as an XML attribute

Three points from my POV: 1) Keyword-value pairs are easy to work with, and ``'s model these just fine, if verbosely. 2) Custom elements bypass the established ParameterSet and AttributeSet...

Discrepancy Between QMCPACK-Converted CSF Coefficients and Manual Calculations

@anbenali any ideas here?

Ion-ion energy convergence in quasi-2D systems

The printing part is secondary to the main issue here. The main problem is that the reference energy is incorrect (likely due to premature termination of the sum). This has...

MPC correction has gone wrong

Note some issues reported previously ( #3041 #3251 #5081 ). Are you seeing similar or different behavior from these cases?

A wrong DMC calculation with multideterminants wavefunctions

@huangxxxxxxxx, the input.zip is empty. Can you repost with the actual files?

NonLocal ECP NaN with Batched Code

Added a new label for ongoing issues w/ batched.

Problem export CASSCF wavefunctions produce by PySCF

@anbenali are pyscf multidet supported by qmcpack?

[WIP] Degenerated CI Optimization

@NastaMauger Thanks for starting this PR. It looks like a really useful feature to have. Being able to handle/preserve symmetries (#5581 ) is a big step forward.

Sudden jump in binding energy with separation distance

Correction on the file location: `/gpfs/alpine/mat151/proj-shared/qmcpack_issue_4549_2`