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 :class:`gauxc.ExecutionSpace` to select CPU or GPU execution. GPU execution requires a CUDA/HIP-enabled build.