5.23. utils¶

Linear algebra calculation utilities.

Classes

Base eminus class that implements some shared functionalities.

Functions

`Ylm_real`	Calculate real spherical harmonics from cartesian coordinates.
`add_maybe_none`	Add a and b together, when one or both can potentially be None.
`atom2charge`	Get the valence charges for a list of chemical symbols from GTH files.
`dotprod`	Efficiently calculate the expression a * b.
`get_lattice`	Generate a cell for given lattice vectors.
`handle_k`	Handle k-points calculating the function for each channel with different modes.
`handle_spin`	Handle spin calculating the function for each channel separately.
`handle_torch`	Use a function optimized with Torch if available.
`molecule2list`	Expand a chemical formula to a list of chemical symbols.
`pseudo_uniform`	Lehmer random number generator, following MINSTD.
`vector_angle`	Calculate the angle between two vectors.