rho keywords

Density options

rho.in

RESCU uses the neutral atom density as an initial guess for self-consistent calculations. It is also possible to provide an initial density. This is done by setting rho.in to the path of a file containing the initial density. The data should be saved in HDF5 format under the group /rho/rhoOut. This may be achieved using the function writeDistArray. For non-self-consistent calculations, the converged ground state density is passed to RESCU using rho.in. It is not necessary to specify the extension as it is assumed to be .h5.

type: string

example: rho.in = './results/si_scf'