add batched evaluateVGLWithSpin to SpinorSet #3730
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ye-luo
reviewed
Jan 14, 2022
| @@ -130,13 +130,13 @@ def val(self,pos): | |||
| norm = self.norm() | |||
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I saw above an h5 file was removed. No more needed?
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the file wasn't removed, it just got overwritten. The lcao_spinor_test.py writes the h5 file that is read by SPOSetBuilder in the test_MO_spinor.py. When I reran it to add new reference values, it just overwrote that file
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Test this please |
ye-luo
approved these changes
Jan 14, 2022
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Please review the developer documentation
on the wiki of this project that contains help and requirements.
Proposed changes
This PR adds the mw_evaluateVGLWithSpin API for SpinorSet. Similar implementation as the mw_evaluate_notranspose.
I also updated the unit test to check this function, as well as updated the unit test that used LCAO spinors since I overlooked that in the last PR.
I think I probably need to implement a few other SpinorSet mw_ APIs, but still looking through the code to see exactly what is needed. I will add other SpinorSet mw_ calls as needed in future PRs.
Part of #3712
What type(s) of changes does this code introduce?
Delete the items that do not apply
Does this introduce a breaking change?
What systems has this change been tested on?
macOSX
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
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