5.3. 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.