5.16. 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.