Ye Luo
Probably we should do something to make the tests green by either fixing the code or mark the test expected to fail. https://cdash.qmcpack.org/CDash/testSummary.php?project=1&name=short-LiH_pp-vmc_hf_sdj_estimator_spindensity-4-4&date=2022-01-21
Thank you Leon! To accelerate the acceptance of the feature you developed, it will be helpful if you can think about disassembling the components of this PR into several self-organized...
I assume this is not needed any more.
I think ``` VariableType get_variable_name() const { return variable_name_; } ``` retrun value or const referenece of member ``` VariableType getVariableName() const { } ``` for all other cases. @PDoakORNL...
> Many of the optimizable wavefunction fragments have an "optimize" attribute in the input. How does this interact with that attribute? Good question. My here is what I found. The...
I won't disagree backward compatibility. That is why the existing "optimize" in WF are untouched. "which are to be optimized is naturally done at the wf component level" I don't...
How about `variational_subset`? variational subset of parameters.
> I like this as a per-optimizer block feature. The only change/request I would make is to not innovate on adding lots of new xml tags. Almost all other inputs...
> @ye-luo it does for 1RDM: > > ``` > > spo_u spo_uv > matrix > uniform_grid > 4 > 1.0 > 0 0 0 > > ``` > >...
I found a way to first load multiple value as a string and then convert the string to a vector of something.