Increase precision of hartree energy #192
Open
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
I recently played around with the numerov integration, since the results for the radial matrix elements seemed to be off for ARC (as well as for pairinteraction) when looking at circular states. An example of this can be seen here.
This of course then also leads to wrong dipole matrix elements, see here.
I tracked down the difference to come from a tiny difference in the wavefunction, see here.
This difference itself seems to come from the unprecise hartree energy used in ARC.
Thus, this PR updates the hartree energy to the value taken from here:
https://physics.nist.gov/cgi-bin/cuu/Value?hrev