Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Implement Ionic Derivatives of LCAO-type SPO's for SoA #1559

Merged
merged 15 commits into from Apr 23, 2019

Conversation

@rcclay
Copy link
Contributor

commented Apr 22, 2019

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.

@rcclay rcclay requested review from markdewing and ye-luo Apr 22, 2019

@ghost ghost assigned rcclay Apr 22, 2019

@ghost ghost added the in progress label Apr 22, 2019

@qmc-robot

This comment has been minimized.

Copy link
Collaborator

commented Apr 22, 2019

Can one of the maintainers verify this patch?

@rcclay

This comment has been minimized.

Copy link
Contributor Author

commented Apr 23, 2019

Ok to test.

@ye-luo

ye-luo approved these changes Apr 23, 2019

@ye-luo ye-luo merged commit 32067fc into QMCPACK:develop Apr 23, 2019

3 checks passed

rhea-cpu
Details
rhea-cuda-experimental
Details
rhea-gpu
Details

@ghost ghost removed the in progress label Apr 23, 2019

@rcclay rcclay deleted the rcclay:lcao_ion_deriv branch Apr 23, 2019

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
4 participants
You can’t perform that action at this time.