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

Added SphericalIterative() and GradSphericalIterative() to angular_functions.f95 #619

Merged
merged 12 commits into from
Aug 15, 2024

Conversation

lraybould
Copy link
Contributor

Added SphericalIterative() and GradSphericalIterative() to angular_functions.f95 as part of a URSS project. The functions use an iterative method for fast computation of spherical harmonics and spherical harmonic derivatives in cartesian coordinates. Functions take a (3, n) array of n cartiesian coordinates, and calculate for all l and m up to l_max (similar to SphericalYCartesian_all()).

@albapa albapa merged commit 42b9836 into libAtoms:public Aug 15, 2024
8 checks passed
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