MOM Bugfix and Test #2270
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MOM Bugfix and Test #2270
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JonathonMisiewicz
added
scf
loriab
reviewed
Aug 10, 2021
Co-authored-by: Lori A. Burns <[email protected]>
Co-authored-by: Lori A. Burns <[email protected]>
Co-authored-by: Lori A. Burns <[email protected]>
loriab
approved these changes
Aug 11, 2021
jturney
reviewed
Aug 11, 2021
| @@ -594,7 +593,6 @@ void HF::MOM_start() { | |||
| outfile->Printf("\n Total Energy Delta E Density RMS\n\n"); | |||
| } | |||
| void HF::MOM() { | |||
| // Go MOM go! | |||
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Booo for removing a fun comment.
jturney
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Aug 11, 2021
hokru
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Aug 12, 2021
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Description
Closes #1692 and adds some of those examples as test cases. The heart of the PR is that MOM no longer sets the iteration number to 0, which would triggered logic resetting some wavefunction variables.
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scftests passStatus