qimpy.dft.geometry

Geometry actions: relaxation and dynamics.

Classes

Relax	Relax geometry of ions and/or lattice.
Fixed	Fixed geometry, i.e. only optimize electronic degrees of freedom.
Dynamics	Molecular dynamics of ions and/or lattice.
Geometry	Select between possible geometry actions.

Modules

qimpy.dft.geometry.thermostat

Geometry actions: relaxation and dynamics.