Add energy and gradient norm to wrtopo printout. #758
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MtoLStoN
reviewed
Jan 20, 2023
| end if | ||
| if (printTopo%gnorm) then ! gradient norm is scalar | ||
| write (iunit, '(3x,''"gnorm":'',f25.15,",")') gnorm | ||
| end if |
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I would suggest using "total energy" and "gradient norm" instead of etot and gnorm as printout to keep this consistent with the GFN2-xTB json file.
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Good point, thanks for the review.
MtoLStoN
approved these changes
Jan 20, 2023
|
Looks good to me now! Feel free to merge this. |
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This was requested in issue #745