Paul R. C. Kent
Paul R. C. Kent
Could we measure using a distinct complex-valued orbital set or an orthogonal real-valued set even with the real build?
I recall: (1) it is still an issue (2) there are no spin polarized 1RDM tests (statistical or deterministic) (3) no one complained enough to get this fixed sooner. I...
_Somewhere_ (Slack, GitHub issue?) there is a better suggestion for the input flag. I recall complex_algorithms, which is less ambiguous.
Summary of Slack discussion: complex_wavefunction for the input variable, isComplex() internally.
@PDoakORNL Please talk with @williamfgc who has been looking at /thinking about the changes required to get us to a single executable and remove the QMC_COMPLEX build option. I agree...
Yes, the way to handle this and not block current users right now is abort if the inputs parameters are set and there is a conflict.
Seconding Luke's question.
@markdewing please can you sync with @jptowns and put plan forward here? The question is about the preferred implementation going forward. We need spline rotations to work as well as...
I tend to think that we should simply strengthen the population control when the population exceeds a certain maximal deviation. However this then introduces one more item of information that...
After discussing with Peter, he pointed out that this is implemented in the batched code in https://github.com/QMCPACK/qmcpack/pull/3447 . More optimization may be needed to fully use the multiwalker infrastructure and...