Modify a system#

For fixed ion positions, one finds the electronic ground state by varying the density to minimize the total energy.

minimize_energy

Minimize total energy with LBFGS algorithm.

minimize_energy_tpsd

Minimize total energy with two-point steepest descent algorithm.

Other common modifications include moving the ions or changing the simulation box.

move_ions

Move the ions to new coordinates, keeping the box fixed.

set_box

Set the simulation box size and shape by changing the box vectors.

Some uncommon modifications are useful for testing purposes.

remove_functional