5.15. minimizer

Minimization algorithms.

Functions

auto

Automatic preconditioned conjugate-gradient minimization algorithm.

cg

Conjugate-gradient minimization algorithm.

cg_method

Do different variants of the conjugate gradient method.

cg_test

Test the gradient-orthogonality theorem, i.e., g and g_old should be orthogonal.

check_convergence

Check the energies for every SCF cycle and handle the output.

linmin_test

Do the line minimization test.

lm

Line minimization algorithm.

pccg

Preconditioned conjugate-gradient minimization algorithm.

pclm

Preconditioned line minimization algorithm.

print_scf_step

Print the data of one SCF step and the header at the beginning.

scf_step

Perform one SCF step for a DFT calculation.

sd

Steepest descent minimization algorithm.

Data

eminus.minimizer.IMPLEMENTED

Map minimizer names with their respective implementation.