constant_potential

Add a constant (i.e. density-independent) potential provided from a file to the scf calculation. Multiple potentials can be added, i.e. the subcommand may be present more than once.

This command can appear in the global context.

Options

energy_shift

Add an energy contribution to the total SCF energy.

• The type is quantity
• The default is 0.0 au
factor

Prefactor for the applied potential.

• The type is real
• The default is 1.0
filename

The potential is read from a file with this name. It must be in a format supported by armadillo cubes. The number of rows and columns must match the basis in which the calculation is performed. The number of slices must be either 1 (the same potential will be applied to all channels) or match the number of channels.

This option is mandatory.

• The type is string
• There is no default value.