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

[ENHANCEMENT] Q-Vectors rework #705

Open
oerc0122 opened this issue Mar 5, 2025 · 1 comment
Open

[ENHANCEMENT] Q-Vectors rework #705

oerc0122 opened this issue Mar 5, 2025 · 1 comment
Labels
enhancement New feature or request

Comments

@oerc0122
Copy link
Collaborator

oerc0122 commented Mar 5, 2025

Is your feature request related to a problem? Please describe.
Q-Vectors are currently somewhat limited in scope apparently to $|Q|$ calculations using a class hierarchy.

These generators will need to have the capacity to be passed various arguments as needed.

Describe the solution you'd like
The proposal is to rework the Q-vector generation system as actual generators to allow infinite and finite Q-Vector generators with paths (#446), explicit values (#458), $|Q|$ functionality.

Current Q Vector generators
  • ApproximateDispersionQVectors.py
  • CircularQVectors.py
  • GridQVectors.py
  • LatticeQVectors.py
  • LinearQVectors.py
  • SphericalLatticeQVectors.py
  • CircularLatticeQVectors.py
  • DispersionLatticeQVectors.py
  • IQVectors.py
  • LinearLatticeQVectors.py
  • MillerIndicesQVectors.py
  • SphericalQVectors.py
Proposed New Q Vector generators
  • Q-vectors from generator function
  • Q-vectors from list/array
  • Q-vectors from paths

Describe alternatives you've considered
N/A

Additional context
N/A

@oerc0122 oerc0122 added the enhancement New feature or request label Mar 5, 2025
@MBartkowiakSTFC
Copy link
Collaborator

Would it make sense to use the label "commensurate" instead of "lattice" vectors? I guess that the best term for it will depend on the science field of the user.

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

No branches or pull requests

2 participants