5.7.14. dft.orth¶

eminus.dft.orth(atoms, W)[source]¶

Orthogonalize coefficient matrix W.

Reference: Comput. Phys. Commun. 128, 1.

Parameters:

atoms – Atoms object.
W – Expansion coefficients of unconstrained wave functions in reciprocal space.

Returns:

Orthogonalized wave functions.