QMCPACK / QMCPACK/qmcpack

Input Needed: How to report optimizable parameters in opt.xml or vp.h5 files?

Open
#3,947 5 comments 1 reaction 0 assignees View on GitHub
Dominant language
C++
Stars
403
Forks
154
Avg merge
1d 12h
Merged PRs (30d)
82

Description

**Is your feature request related to a problem? Please describe.**
For orbital rotations we need to report the total rotation at each step. I think this can be done entirely at the RotatedSPOs level, but what I don't understand is how wavefunction parameters are reported in the opt.xml and, more recently, the "vp.h5" files. I see methods like "checkInVariables", "checkOutVariables", and "resetParameters". These seem to be called in QMCCostFunctionBase. And the manual states that these functions handle variational parameter stuff. But looking around in the code, I can't seem to figure out where or how the parameters are reported at each stage of the optimization.

- Is opt.xml preferred over vp.h5? There seems to be both at the moment.
- In any case, how do I get the parameters to either of those files?

@markdewing @ye-luo Please help!

Contributor guide

Open the contributing guide

Assessment

This issue has not been assessed yet.

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.