Implement Ionic Derivatives of LCAO-type SPO's for SoA #1559
Conversation
This file contains 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
ghost
assigned 
|
Can one of the maintainers verify this patch? |
|
Ok to test. |
markdewing
approved these changes
Apr 23, 2019
ye-luo
approved these changes
Apr 23, 2019
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Outdated suggestions cannot be applied.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.
This implements all analytic ion derivatives of the LCAO-type single-particle orbitals required for ZVZB force estimation--in particular, ionic derivatives of the SPO, SPO electron gradients, and SPO electron laplacians. I've also added unit tests of these new API's, with reference values generated from finite differences. This code is included in src/QMCWaveFunction/tests/gen_mo.py.