5.53. extras.torchΒΆ

Implementation of operators using Torch FFT functions.

For more details see operators.

For installation instructions see https://pytorch.org/get-started/locally.

Alternatively, one can try the default installation with:

pip install eminus[torch]

This implementation is focused on speed, rather than readability since these operators need the most time in most calculations. Notable differences to the default operators are:

  • Use Torch FFTs (we need to cast atoms.s to tuples for this)

  • No handle_spin decorator to reduce function calls and casts

  • Call properties directly using their private attribute

  • Explicitly implement Idag and Jdag for one function call less and direct normalization

  • Optional GPU calculations

In my tests, the overhead to move the arrays to the GPU and back is not worth it, so it is disabled by default.

Reference: Adv. Neural. Inf. Process Syst. 32, 8024.

Functions

I

Backwards transformation from reciprocal space to real-space.

Idag

Conjugated backwards transformation from real-space to reciprocal space.

J

Forward transformation from real-space to reciprocal space.

Jdag

Conjugated forward transformation from reciprocal space to real-space.