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.

Sign up for GitHub

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

Jump to bottom

Add function for computing the nuclear repulsion energy #127

Merged
merged 2 commits into from
Oct 18, 2023
Merged

Add function for computing the nuclear repulsion energy #127

merged 2 commits into from
Oct 18, 2023

Conversation

hatemhelal
Copy link
Contributor

The nuclear repulsion energy is a constant offset when we compute the total energy using any electronic structure method. This energy is a function of both the atomic charges and their geometry and is calculated from the classical electrostatic formula as:

$$ E_{NN} = \sum_{j > i} \frac{Z_i Z_j}{| \mathbf{R}_i - \mathbf{R}_j |} $$

@hatemhelal hatemhelal requested a review from awf October 15, 2023 19:07
@hatemhelal hatemhelal self-assigned this Oct 15, 2023
awf
awf approved these changes Oct 18, 2023
View reviewed changes
Copy link
Collaborator

@awf awf left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Great to have this. One tiny nit.

pyscf_ipu/experimental/structure.py Outdated Show resolved Hide resolved
@hatemhelal hatemhelal merged commit 141a281 into main Oct 18, 2023
3 of 4 checks passed
@hatemhelal hatemhelal deleted the nuc-energy branch October 18, 2023 12:08
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@awf awf awf approved these changes

Assignees

@hatemhelal hatemhelal

Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
2 participants
@hatemhelal @awf