psi keywords

Wavefunction parameters

psi.in

To avoid recalculating the wavefunctions, RESCU may load the wavefunctions obtained during a previous calculation. This is done by setting psi to the path of a file containing the wavefunctions. The data should be saved in HDF5 format under the group /waveFunction/psiXXX, where XXX is the (irreducible) k-point and spin index (kk + (ss-1)*nkpt). This may be achieved using the function writeDistArray. It is not necessary to specify the extension as it is assumed to be .h5.

type: string

example: psi.in = './results/si_scf.h5'