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
Automatic precond. | |
Conjugate-gradient minimization algorithm for a fixed Hamiltonian. | |
Calculate the occupied band energy gradient with respect to W. | |
Calculate the unoccupied band energy gradient with respect to Z. | |
Line minimization algorithm for a fixed Hamiltonian. | |
Preconditioned conjugate-gradient minimization algorithm for a fixed Hamiltonian. | |
Preconditioned line minimization algorithm for a fixed Hamiltonian. | |
Perform one SCF step for an occupied band minimization calculation. | |
Perform one SCF step for an unoccupied band minimization calculation. | |
Steepest descent minimization algorithm for a fixed Hamiltonian. |
Data
- eminus.band_minimizer.IMPLEMENTED¶
Map minimizer names with their respective implementation.