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

Fix reciprocal polarization energy with PME #33

Closed
wants to merge 1 commit into from

Conversation

andysim
Copy link
Collaborator

@andysim andysim commented May 12, 2017

The reciprocal polarization energy was missing the Coulomb constant, which is fixed by this patch. I added the factor as electric / dielec, but I noticed that many places, like this, only electric is used.

I also had to roll back this change or the code gets stuck in an infinite loop on my laptop (macOS 10.12, gfortran 7.1).

@jayponder
Copy link
Member

This is now fixed. The code is somewhat different for the "energy only" vs. "energy & gradient" routines. In the "energy only" versions the "f" factor (ie, electric/dielec) is applied to the final energy value after the accumulation loop. In the "energy & gradient" versions, "f" is applied to the "fphi" potential and field values, and then propagates through the full energy and gradient loops.

@jayponder jayponder closed this May 17, 2017
@andysim
Copy link
Collaborator Author

andysim commented May 17, 2017

Great, thanks Jay. Given the different code paths, perhaps I should add extra analyze tests with 'E' and 'EV' to test both energy and gradient routines.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

2 participants