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.