Conventions

Units

  • Atomic coordinates are given in Bohr unless otherwise noted.

Arrays

  • Numerical arrays are NumPy ndarray objects and are expected to be double precision (float64) unless explicitly stated.

  • Where memory layout matters, the docstring for the function/method explicitly states the expected layout and dtype.

Execution

  • Use gauxc.ExecutionSpace to select CPU or GPU execution. GPU execution requires a CUDA/HIP-enabled build.