5.15. minimizer¶
Minimization algorithms.
Functions
Automatic preconditioned conjugate-gradient minimization algorithm. | |
Conjugate-gradient minimization algorithm. | |
Do different variants of the conjugate gradient method. | |
Test the gradient-orthogonality theorem, i.e., g and g_old should be orthogonal. | |
Check the energies for every SCF cycle and handle the output. | |
Do the line minimization test. | |
Line minimization algorithm. | |
Preconditioned conjugate-gradient minimization algorithm. | |
Preconditioned line minimization algorithm. | |
Print the data of one SCF step and the header at the beginning. | |
Perform one SCF step for a DFT calculation. | |
Steepest descent minimization algorithm. |
Data
- eminus.minimizer.IMPLEMENTED¶
Map minimizer names with their respective implementation.