Reference-calculation input files

Below is a short list of files used for the Reference calculation.

AUXNONSTRUCT

Non-structural information; contains the numbers of the beams to calculate as listed in the BEAMLIST, and the parameters BEAM_INCIDENCE, BULKDOUBLING_EPS, BULKDOUBLING_MAX, and LMAX.

AUXLATGEO

Lateral geometry information; contains the energy range to calculate (from THEO_ENERGIES), the surface and bulk unit-cell vectors (from POSCAR and SUPERLATTICE), and V0_Z_ONSET.

AUXGEO

Geometry information; this essentially translates the input from POSCAR and VIBROCC, together with all parameters relevant for interpretation of these files, into the format expected by TensErLEED. Also contains information about which layer should produce Tensor output (TENSOR_OUTPUT).

refcalc-FIN

Contains the input for the TensErLEED reference calculation. Combines (and is completely redundant with) the input from AUXLATGEO, BEAMLIST, AUXNONSTRUCT, PHASESHIFTS, AUXBEAMS and AUXGEO.

The refcalc-FIN file does not have to be in the folder for the reference calculation to run, but rather is piped directly into TensErLEED from viperleed.calc.

muftin.f

Only used up to TensErLEED v1.61. Fortran source code file. Contains the subroutine defining muffin-tin potentials, based on the V0_REAL and V0_IMAG parameters. Gets compiled at runtime, together with the other refcalc fortran files.

refcalc-PARAM

Fortran source code file. Initializes fortran array sizes, which are automatically determined from the rest of the input. Part of fortran compilation at runtime.