NQCD / FortranNOAu111.jl

FortranNOAu111

This interfaces the Fortran version of the NO on Au(111) model from Roy, Shenvi and Tully in J. Chem. Phys. 130, 174716 (2009) with NQCModels.jl.

To initialise the model,

using Libdl: DL_LOAD_PATH
push!(DL_LOAD_PATH, "path/to/library/directory")
FortranNOAu111Model(initial_geometry; freeze_layers=1)

• "path/to/library/directory" must point to the Fortran shared library that can be compiled in the lib directory.
• initial_geometry is used to initialise the neighbours of the metal atoms, the slab geometry can be obtained from the test directory.
• freeze_layers determines how many layers of the slab are frozen.