Class holding data for local the calculation of local corr.

Preconditioner for KS equation. From: Teter, Payne and Allen, Phys. Rev. B 40, 12255 (1989) as modified by: Kresse and Furthmü

Eigensolver for LCAO-basis calculation

Dummy mixer for TDDFT, i.e., it does not mix.

Move wavefunctions with atoms according to LCAO basis. Approximate wavefunctions as a linear combination of atomic orbitals, then subtract th

Setup class with minimal attribute set. A setup-like class must define at least the attributes of this class in order to function in a calcul

Move wavefunctions with atoms according to PAW basis Wavefunctions are approximated around atom a as ~ -- ~ a ~a ~

Custom error for catching bad magnetic moments in Hund's rule calculation

Mixin-class for setups. This makes it possible to inherit the most important methods without the cumbersome constructor of the ordinary Setup

First pass: filter compatible operations and compute grid translations.

A single symmetry operation for density symmetrization. Stores the rotation in fractional coordinates (integer) and the fractional translation. The g

Precomputed grid permutation table for density symmetrization.

Base class for finite-difference and planewave classes.

RAII wrapper around FFTW3 for 3D complex-to-complex transforms. Normalization convention: forward has no coefficient, inverse divides by N.

Per-k-point G-vector mapping: identifies which G vectors from a superset basis are active for a specific k-point (½|G+k|² ≤ Ecut).

Crystal lattice with real-space and reciprocal-space matrices. Internal units: Bohr / Bohr^{-1}.