Remove history method from RotatedSPOs - #5414
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https://qmcpack.readthedocs.io/en/develop/intro_wavefunction.html?highlight=rotated#orbital-rotation
mentions in the manual need cleaning. Also check Nexus.
I just took a look, and nexus does not have some preliminary support for rotated_sposets, but it doesn't allow the tags to distinguish between the global/history methods. So it would use the default, which is already global |
camelto2
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LGTM, other than the discussion in the manual
That's a great catch. Removed the references to history method in the manual. |
prckent
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Thanks for the update.
I checked for but did not find any other mentions of method="history"
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Test this please |
Please review the developer documentation
on the wiki of this project that contains help and requirements.
Proposed changes
I propose to remove the "history method" from the RotatedSPOs and only support the "global method". The history method of applying rotations in RotatedSPOs is not used in known production calculations. Beyond its initial use for having an independent orbital rotation implementation for code verification purposes, I don't really see a reason for keeping it around. Adds a lot of complexity to the RotatedSPOs class and obfuscates the logic.
What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
Intel Xeon workstation.
Checklist
Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is
simply a reminder of what we are going to look for before merging your code.