5.4. band_minimizer

Minimization algorithms for fixed Hamiltonians.

Similar to eminus.minimizer but for a fixed Hamiltonian the implementation can be simplified and made more performant.

Functions

auto	Automatic precond.
cg	Conjugate-gradient minimization algorithm for a fixed Hamiltonian.
get_grad_occ	Calculate the occupied band energy gradient with respect to W.
get_grad_unocc	Calculate the unoccupied band energy gradient with respect to Z.
lm	Line minimization algorithm for a fixed Hamiltonian.
pccg	Preconditioned conjugate-gradient minimization algorithm for a fixed Hamiltonian.
pclm	Preconditioned line minimization algorithm for a fixed Hamiltonian.
scf_step_occ	Perform one SCF step for an occupied band minimization calculation.
scf_step_unocc	Perform one SCF step for an unoccupied band minimization calculation.
sd	Steepest descent minimization algorithm for a fixed Hamiltonian.

Data

eminus.band_minimizer.IMPLEMENTED

Map minimizer names with their respective implementation.