Data Exchange

Commands that exchange data between the driver and the engine.

Command Name	Description
CDENSITY	Exchange Cartesian coordinates for grid points.
CELL	Exchange cell vectors for simulation boxes.
CELL_DISPL	Exchange cell displacement vectors for simulation boxes.
CHARGES	Exchange atomic charge information.
CLATTICE	Send lattice coordinates.
COORDS	Exchange atomic coordinate information.
CPOTENTIAL	Send Cartesian coordinates of grid points.
DENSITY	Retrieve electronic density information.
DIMENSIONS	Retrieve simulation cell dimensionality (periodic or non-periodic).
ELECT_MULT	Exchange electronic multiplicity.
ELEMENTS	Exchange atomic element information.
ENERGY	Receive total energy information.
FORCES	Exchange atomic forces information.
KE	Receive total kinetic energy.
KE_ELEC	Receive electronic kinetic energy.
KE_NUC	Receive nuclear kinetic energy.
LABELS	Receive a label for each atom in the system.
LATTICE	Send lattice point charges.
LATTICE_FORCES	Receive lattice forces.
MASSES	Retrieve atom masses.
MONKHORST-PACK_NPOINTS	Send number of points for a Monkhorst-Pack grid.
MONKHORST-PACK_SHIFT	Send Monkhorst-Pack grid shift.
NATOMS	Receive number of atoms.
NDENSITY	Receive number of points for electronic density on a grid.
NLATTICE	Send number of lattice points.
NPOTENTIAL	Send the number of potential grid points.
PE	Receive total potential energy.
PE_ELEC	Receive electronic potential energy.
PE_NUC	Receive nuclear potential energy.
POTENTIAL	Send potential grid values.
SPIN_POLARIZATION	Exchange spin polarization information.
STRESS	Exchange virial stress tensor.
TOTCHARGE	Exchange total charge information
VELOCITES	Exchange atomic velocities.