Cody Melton

[WIP] Simple implementation of Stochastic Reconfiguration

1

Please review the [developer documentation](https://github.com/QMCPACK/qmcpack/wiki/Development-workflow) on the wiki of this project that contains help and requirements. ## Proposed changes Wanted to out this up to get some eyes on it....

Simplification of orbital rotations

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**Is your feature request related to a problem? Please describe.** While we already got rid of the history method, I think there is more simplification in RotatedSPOSet that could be...

KSpace jastrows need more implementation

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**Is your feature request related to a problem? Please describe.** Looks like Kspace jastrows are listed in the manual, but they lack a lot of implementation. e.g. they are not...

Better restart capability for interrupted runs

4

**Is your feature request related to a problem? Please describe.** It looks like there is batched restart support capability in the code, which is enabled by the *.cont.xml file and...

XML files and UPF files have different reference states

2

I don't think this is necessarily high priority, but it was the source of some confusion in some discussions I'm having with the RMGDFT developers who have added the capability...

VMC w/o drift is significantly slower than with drift on GPUs for spinors

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I'm doing some performance checks, and noticed about ~5x slowdown if drift is off for VMC on calculations with spinors. This came up because my nexus workflow generates an optimization...