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

Ewald summation in metallic slit #417

Draft
wants to merge 27 commits into
base: master
Choose a base branch
from
Draft

Ewald summation in metallic slit #417

wants to merge 27 commits into from

Conversation

mlund
Copy link
Owner

@mlund mlund commented May 9, 2022

This adds ewald summation for slit geometries with metallic walls in the z-direction. Not yet ready for merging.

Progress:

  • New Ewald scheme with mirror charges incl. real<->mirror charge interactions.
  • Scaffold for new ewald policy incl. unittest (src/energy.h, src/energy.cpp)
  • Add METALSLIT option for docs/schema.yml
  • Fill in scaffold for policy
  • Include mirror charges in surface energy
  • Add unittests for policy
  • Complete examples/metal-slit-ewald
  • Optimize energy::MetalSlitEwald::energy() for partial system updates
  • Update manual, docs/_docs/energy.md

@mlund mlund added this to the future revision milestone May 9, 2022
@mlund mlund marked this pull request as draft May 9, 2022 09:09
@mlund mlund changed the title Ewald summation in metallic sllit Ewald summation in metallic slit May 9, 2022
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

Successfully merging this pull request may close these issues.

None yet

2 participants