5.7.15. dft.orth_unocc¶

eminus.dft.orth_unocc(atoms, Y, Z)[source]¶

Orthogonalize unoccupied matrix Z while maintaining orthogonality to Y.

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

Parameters:

atoms – Atoms object.
Y – Expansion coefficients of orthogonal wave functions in reciprocal space.
Z – Expansion coefficients of unconstrained wave functions in reciprocal space.

Returns:

Orthogonalized wave functions.