[ENHANCEMENT] Q-Vectors rework

Open oerc0122 opened this issue 1 year ago • 1 comments

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

Mar 05 '25 15:03 oerc0122

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.

Mar 06 '25 09:03 MBartkowiakSTFC