es2ms: Interface from electronic structure codes to multiple scattering codes

We present an interface package, called es2ms (Xu J et al. Comput Phys Commun, 203:331, 2016, [1]) for passing self-consistent charge density and potential from Electronic Structure (ES) codes to Multiple Scattering (MS) codes. MS theory is based on the partitioning of the space by atomic-size scattering sites, so that the code provides the charge densities and potentials for each scattering site. For pseudopotential codes, the interface solves Poisson equation to construct the all-electron potential on the radial mesh which is used to solve the transition operators (T-matrix) and Green’s functions in MS codes. For Gaussian basis set programs, we solve recurrence relations to obtain the Coulomb potential. We describe the algorithms of the interface and an example.