├── .gitignore ├── .travis.yml ├── DEPLOY.md ├── Examples ├── .gitignore ├── AuH2 │ ├── AuH2-setup.py │ └── L9.68 │ │ ├── CGrun │ │ ├── Au_pbr.vps │ │ ├── H.mpn.vps │ │ ├── RUN.fdf │ │ ├── RUN.out │ │ ├── STRUCT.fdf │ │ ├── STRUCT.xyz │ │ └── STRUCT2.xyz │ │ └── TSrun │ │ ├── Au_pbr.vps │ │ ├── ELEC.fdf │ │ ├── ELEC │ │ ├── Au_pbr.vps │ │ ├── Electrode.DM │ │ ├── Electrode.KP │ │ ├── Electrode.TSHS │ │ ├── Electrode.XV │ │ ├── RUN.fdf │ │ ├── RUN.out │ │ ├── STRUCT.fdf │ │ └── TBTRANS.fdf │ │ ├── H.mpn.vps │ │ ├── RUN.fdf │ │ ├── RUN.out │ │ ├── STRUCT.fdf │ │ ├── STRUCT.xyz │ │ ├── STRUCT2.xyz │ │ └── TBTRANS.fdf ├── Band_structure │ └── Cu1x1x1 │ │ ├── Cu.psf │ │ ├── RUN.fdf │ │ ├── ReferenceResults │ │ ├── 000-100.dat │ │ ├── 000-111.dat │ │ ├── 100-110.dat │ │ ├── 110-000.dat │ │ ├── BandStruct.agr │ │ ├── BandStruct.eps │ │ ├── FermiSurface.BXSF │ │ ├── Parameters │ │ └── RUN.out │ │ └── STRUCT.fdf ├── Graphene-SiC │ ├── C-99.5-N-0.5-position1 │ │ ├── CGrun │ │ │ ├── Au_pbr.vps │ │ │ ├── C.mpn.vps │ │ │ ├── CNmix.psf │ │ │ ├── H.mpn.vps │ │ │ ├── RUN.fdf │ │ │ ├── STRUCT.fdf │ │ │ ├── Si.gga.psf │ │ │ └── structure.xsf │ │ ├── ELEC1 │ │ │ ├── CNmix.psf │ │ │ ├── RUN.fdf │ │ │ ├── STRUCT.fdf │ │ │ └── Si.gga.psf │ │ ├── ELEC2 │ │ │ ├── Au_pbr.vps │ │ │ ├── RUN.fdf │ │ │ └── STRUCT.fdf │ │ ├── OSrun │ │ │ ├── Au_pbr.vps │ │ │ ├── C.mpn.vps │ │ │ ├── CNmix.psf │ │ │ ├── H.mpn.vps │ │ │ ├── RUN.fdf │ │ │ ├── RUN_1.fdf │ │ │ ├── RUN_2.fdf │ │ │ ├── RUN_3.fdf │ │ │ ├── RUN_4.fdf │ │ │ ├── RUN_5.fdf │ │ │ ├── RUN_6.fdf │ │ │ ├── STRUCT.fdf │ │ │ ├── STRUCT_1.fdf │ │ │ ├── STRUCT_2.fdf │ │ │ ├── STRUCT_3.fdf │ │ │ ├── STRUCT_4.fdf │ │ │ ├── STRUCT_5.fdf │ │ │ ├── STRUCT_6.fdf │ │ │ └── Si.gga.psf │ │ ├── TSrun │ │ │ ├── Au_pbr.vps │ │ │ ├── C.mpn.vps │ │ │ ├── CNmix.psf │ │ │ ├── ELEC.fdf │ │ │ ├── H.mpn.vps │ │ │ ├── RUN.fdf │ │ │ ├── STRUCT.fdf │ │ │ ├── Si.gga.psf │ │ │ └── TBTRANS.fdf │ │ ├── masses.txt │ │ └── setup-FC-OS.py │ ├── C-99.5-N-0.5-position2 │ │ ├── CGrun │ │ │ ├── Au_pbr.vps │ │ │ ├── C.mpn.vps │ │ │ ├── CNmix.psf │ │ │ ├── H.mpn.vps │ │ │ ├── RUN.fdf │ │ │ ├── STRUCT.fdf │ │ │ └── Si.gga.psf │ │ ├── ELEC1 │ │ │ ├── CNmix.psf │ │ │ ├── RUN.fdf │ │ │ ├── STRUCT.fdf │ │ │ └── Si.gga.psf │ │ ├── ELEC2 │ │ │ ├── Au_pbr.vps │ │ │ ├── RUN.fdf │ │ │ └── STRUCT.fdf │ │ ├── OSrun │ │ │ ├── Au_pbr.vps │ │ │ ├── C.mpn.vps │ │ │ ├── CNmix.psf │ │ │ ├── H.mpn.vps │ │ │ ├── RUN.fdf │ │ │ ├── RUN_1.fdf │ │ │ ├── RUN_2.fdf │ │ │ ├── RUN_3.fdf │ │ │ ├── RUN_4.fdf │ │ │ ├── RUN_5.fdf │ │ │ ├── RUN_6.fdf │ │ │ ├── STRUCT.fdf │ │ │ ├── STRUCT_1.fdf │ │ │ ├── STRUCT_2.fdf │ │ │ ├── STRUCT_3.fdf │ │ │ ├── STRUCT_4.fdf │ │ │ ├── STRUCT_5.fdf │ │ │ ├── STRUCT_6.fdf │ │ │ └── Si.gga.psf │ │ ├── TSrun │ │ │ ├── Au_pbr.vps │ │ │ ├── C.mpn.vps │ │ │ ├── CNmix.psf │ │ │ ├── ELEC.fdf │ │ │ ├── H.mpn.vps │ │ │ ├── RUN.fdf │ │ │ ├── STRUCT.fdf │ │ │ ├── Si.gga.psf │ │ │ └── TBTRANS.fdf │ │ ├── masses.txt │ │ └── setup-FC-OS.py │ ├── README.md │ ├── dIdV-results │ │ ├── position1dIdV.pdf │ │ ├── position1dIdV.png │ │ ├── position2dIdV.pdf │ │ └── position2dIdV.png │ └── mixps │ │ ├── C.psf │ │ ├── N.psf │ │ ├── README.md │ │ ├── Si.gga.psf │ │ ├── VCA-mixps-CN.py │ │ ├── postprocess.py │ │ ├── refs-0.995 │ │ ├── 1-pdos.png │ │ ├── 4HSiC.out │ │ ├── 5-pdos.png │ │ ├── CN-0.99500-pdosFromFermilevel.png │ │ ├── Si.gga-pdosFromFermilevel.png │ │ └── band.png │ │ └── template.fdf ├── NEB │ ├── CuOH │ │ ├── FixStartGeom.py │ │ ├── L │ │ │ └── CGrun │ │ │ │ ├── Cu.mpn.vps │ │ │ │ ├── CuOH.XV │ │ │ │ ├── Default.fdf │ │ │ │ ├── H.mpn.vps │ │ │ │ ├── O.mpn.vps │ │ │ │ ├── RUN.fdf │ │ │ │ ├── RUN.out │ │ │ │ ├── RUN.pbs │ │ │ │ └── STRUCT.fdf │ │ ├── R │ │ │ └── CGrun │ │ │ │ ├── Cu.mpn.vps │ │ │ │ ├── CuOH.XV │ │ │ │ ├── Default.fdf │ │ │ │ ├── H.mpn.vps │ │ │ │ ├── O.mpn.vps │ │ │ │ ├── RUN.fdf │ │ │ │ ├── RUN.out │ │ │ │ ├── RUN.pbs │ │ │ │ └── STRUCT.fdf │ │ └── README.md │ ├── NH3 │ │ ├── L │ │ │ └── CGrun │ │ │ │ ├── Default.fdf │ │ │ │ ├── H.mpn.vps │ │ │ │ ├── N.mpn.vps │ │ │ │ ├── NH3.XV │ │ │ │ ├── RUN.fdf │ │ │ │ ├── RUN.out │ │ │ │ ├── RUN.pbs │ │ │ │ └── STRUCT.fdf │ │ ├── R │ │ │ └── CGrun │ │ │ │ ├── Default.fdf │ │ │ │ ├── H.mpn.vps │ │ │ │ ├── N.mpn.vps │ │ │ │ ├── NH3.XV │ │ │ │ ├── RUN.fdf │ │ │ │ ├── RUN.out │ │ │ │ ├── RUN.pbs │ │ │ │ └── STRUCT.fdf │ │ └── README.md │ └── README.md ├── Phonon_bands │ ├── Au_FCC │ │ ├── FCrun │ │ │ ├── Au_pbr.vps │ │ │ ├── RUN.fdf │ │ │ ├── STRUCT.fdf │ │ │ └── gen.py │ │ ├── OSrun │ │ │ ├── Au_pbr.vps │ │ │ ├── RUN.fdf │ │ │ ├── RUN_1.fdf │ │ │ ├── RUN_2.fdf │ │ │ ├── RUN_3.fdf │ │ │ ├── RUN_4.fdf │ │ │ ├── RUN_5.fdf │ │ │ ├── RUN_6.fdf │ │ │ ├── STRUCT.fdf │ │ │ ├── STRUCT_1.fdf │ │ │ ├── STRUCT_2.fdf │ │ │ ├── STRUCT_3.fdf │ │ │ ├── STRUCT_4.fdf │ │ │ ├── STRUCT_5.fdf │ │ │ └── STRUCT_6.fdf │ │ └── Reference_Results │ │ │ ├── 000-100.dat │ │ │ ├── 000-111.dat │ │ │ ├── 100-110.dat │ │ │ ├── 110-000.dat │ │ │ ├── Bands-r5.0 │ │ │ ├── Bandstructures.log │ │ │ ├── Electrons.agr │ │ │ ├── Output.nc │ │ │ ├── Phonons.agr │ │ │ ├── ebands.dat │ │ │ ├── kpoints │ │ │ ├── phbands.dat │ │ │ ├── qpoints │ │ │ └── symmetry-path │ │ │ ├── Bands-r7.0 │ │ │ ├── Bandstructures.log │ │ │ ├── Electrons.agr │ │ │ ├── Output.nc │ │ │ ├── Phonons.agr │ │ │ ├── ebands.dat │ │ │ ├── kpoints │ │ │ ├── phbands.dat │ │ │ ├── qpoints │ │ │ └── symmetry-path │ │ │ ├── Bands-r9.0 │ │ │ ├── Bandstructures.log │ │ │ ├── Electrons.agr │ │ │ ├── Output.nc │ │ │ ├── Phonons.agr │ │ │ ├── ebands.dat │ │ │ ├── kpoints │ │ │ ├── phbands.dat │ │ │ ├── qpoints │ │ │ └── symmetry-path │ │ │ ├── PhononBands.agr │ │ │ └── PhononBands.eps │ ├── NaCl │ │ ├── FCrun_1 │ │ │ ├── Cl.psf │ │ │ ├── Na.psf │ │ │ ├── RUN.fdf │ │ │ ├── STRUCT.fdf │ │ │ └── gen.py │ │ ├── FCrun_2 │ │ │ ├── Cl.psf │ │ │ ├── Na.psf │ │ │ ├── RUN.fdf │ │ │ └── STRUCT.fdf │ │ ├── OSrun │ │ │ ├── Cl.psf │ │ │ ├── Na.psf │ │ │ ├── RUN.fdf │ │ │ ├── RUN_1.fdf │ │ │ ├── RUN_2.fdf │ │ │ ├── RUN_3.fdf │ │ │ ├── RUN_4.fdf │ │ │ ├── RUN_5.fdf │ │ │ ├── RUN_6.fdf │ │ │ ├── STRUCT.fdf │ │ │ ├── STRUCT_1.fdf │ │ │ ├── STRUCT_2.fdf │ │ │ ├── STRUCT_3.fdf │ │ │ ├── STRUCT_4.fdf │ │ │ ├── STRUCT_5.fdf │ │ │ └── STRUCT_6.fdf │ │ └── Reference_Results │ │ │ ├── 000-100.dat │ │ │ ├── 000-111.dat │ │ │ ├── 100-110.dat │ │ │ ├── 110-000.dat │ │ │ ├── Bands-r5.0 │ │ │ ├── Bandstructures.log │ │ │ ├── Electrons.agr │ │ │ ├── Output.nc │ │ │ ├── Phonons.agr │ │ │ ├── ebands.dat │ │ │ ├── kpoints │ │ │ ├── phbands.dat │ │ │ ├── qpoints │ │ │ └── symmetry-path │ │ │ ├── Bands-r7.0 │ │ │ ├── Bandstructures.log │ │ │ ├── Electrons.agr │ │ │ ├── Output.nc │ │ │ ├── Phonons.agr │ │ │ ├── ebands.dat │ │ │ ├── kpoints │ │ │ ├── phbands.dat │ │ │ ├── qpoints │ │ │ └── symmetry-path │ │ │ ├── Bands-r9.0 │ │ │ ├── Bandstructures.log │ │ │ ├── Electrons.agr │ │ │ ├── Output.nc │ │ │ ├── Phonons.agr │ │ │ ├── ebands.dat │ │ │ ├── kpoints │ │ │ ├── phbands.dat │ │ │ ├── qpoints │ │ │ └── symmetry-path │ │ │ ├── PhononBands.agr │ │ │ └── PhononBands.eps │ ├── Na_BCC │ │ ├── FCrun │ │ │ ├── Na.psf │ │ │ ├── RUN.fdf │ │ │ ├── RUN.pbs │ │ │ ├── STRUCT.fdf │ │ │ └── gen.py │ │ ├── OSrun │ │ │ ├── Na.psf │ │ │ ├── RUN.fdf │ │ │ ├── RUN_1.fdf │ │ │ ├── RUN_2.fdf │ │ │ ├── RUN_3.fdf │ │ │ ├── RUN_4.fdf │ │ │ ├── RUN_5.fdf │ │ │ ├── RUN_6.fdf │ │ │ ├── STRUCT.fdf │ │ │ ├── STRUCT_1.fdf │ │ │ ├── STRUCT_2.fdf │ │ │ ├── STRUCT_3.fdf │ │ │ ├── STRUCT_4.fdf │ │ │ ├── STRUCT_5.fdf │ │ │ └── STRUCT_6.fdf │ │ └── Reference_Results │ │ │ ├── 000-100.dat │ │ │ ├── 000-110.dat │ │ │ ├── 111-000.dat │ │ │ ├── Bands-r5.0 │ │ │ ├── Bandstructures.log │ │ │ ├── Electrons.agr │ │ │ ├── Output.nc │ │ │ ├── Phonons.agr │ │ │ ├── ebands.dat │ │ │ ├── kpoints │ │ │ ├── phbands.dat │ │ │ ├── qpoints │ │ │ └── symmetry-path │ │ │ ├── Bands-r7.0 │ │ │ ├── Bandstructures.log │ │ │ ├── Electrons.agr │ │ │ ├── Output.nc │ │ │ ├── Phonons.agr │ │ │ ├── ebands.dat │ │ │ ├── kpoints │ │ │ ├── phbands.dat │ │ │ ├── qpoints │ │ │ └── symmetry-path │ │ │ ├── Bands-r9.0 │ │ │ ├── Bandstructures.log │ │ │ ├── Electrons.agr │ │ │ ├── Output.nc │ │ │ ├── Phonons.agr │ │ │ ├── ebands.dat │ │ │ ├── kpoints │ │ │ ├── phbands.dat │ │ │ ├── qpoints │ │ │ └── symmetry-path │ │ │ ├── PhononBands.agr │ │ │ └── PhononBands.eps │ └── README.md ├── STMimage │ ├── AnalyzeSTMimage.nb │ ├── AnalyzeSTMimage_11.2.nb │ ├── AnalyzeSTMimage_11.3.nb │ ├── COatCu111-Cutip-3x3surf │ │ ├── CGrun │ │ │ ├── C.mpn.vps │ │ │ ├── Cu.mpn.vps │ │ │ ├── O.mpn.vps │ │ │ ├── RUN.fdf │ │ │ ├── STRUCT.fdf │ │ │ └── STRUCT.xyz │ │ └── TSrun │ │ │ ├── C.mpn.vps │ │ │ ├── Cu.mpn.vps │ │ │ ├── ELEC.fdf │ │ │ ├── ELEC │ │ │ ├── C.mpn.vps │ │ │ ├── Cu.mpn.vps │ │ │ ├── O.mpn.vps │ │ │ ├── RUN.fdf │ │ │ └── STRUCT.fdf │ │ │ ├── O.mpn.vps │ │ │ ├── RUN.fdf │ │ │ ├── STMimage.py │ │ │ └── STRUCT.fdf │ └── README.md └── runIET.py ├── Inelastica ├── BandStruct.py ├── EigenChannels.py ├── MakeGeom.py ├── NEB.py ├── NEGF.py ├── Phonons.py ├── STM.py ├── STMFD.py ├── SetupRuns.py ├── SupercellPhonons.py ├── Symmetry.py ├── __init__.py ├── fortran │ ├── __init__.py │ ├── compile.bat │ ├── compile_alternative.bat │ ├── expansion_SE.f90 │ ├── readTSHS.f90 │ ├── removeUnitCellXij.f90 │ ├── setkpointhelper.f90 │ ├── setup.py │ └── surfaceGreen.f90 ├── iets.py ├── io │ ├── __init__.py │ ├── log.py │ ├── netcdf.py │ ├── setup.py │ ├── siesta.py │ ├── vasp.py │ └── xmgrace.py ├── math │ ├── __init__.py │ ├── gausskronrod.py │ ├── hilbert.py │ ├── misc.py │ ├── spectral.py │ └── sphericalharmonics.py ├── misc │ ├── __init__.py │ ├── multiproc.py │ └── valuecheck.py ├── physics │ ├── __init__.py │ ├── constants.py │ ├── mesh.py │ └── setup.py ├── pyTBT.py ├── scripts │ ├── Bandstructures │ ├── ComputeDOS │ ├── EigenChannels │ ├── Inelastica │ ├── NEB │ ├── Phonons │ ├── STM │ ├── Vasp2Siesta │ ├── WriteWavefunctions │ ├── average-gridfunc │ ├── geom2geom │ ├── geom2zmat │ ├── grid2grid │ ├── kaverage-IETS │ ├── kaverage-TBT │ ├── pyTBT │ ├── setupFCrun │ └── setupOSrun ├── setup.py ├── templating.py └── utils │ ├── PlotCurrent.nb │ ├── agr2pdf │ ├── bands2xmgr │ └── siesta_cleanup ├── LICENSE ├── README.md ├── TestCalculations ├── .gitignore ├── C-chains │ ├── A1 │ │ ├── ELEC │ │ │ ├── C.mpn.vps │ │ │ ├── PARAM.fdf │ │ │ ├── RUN.fdf │ │ │ └── STRUCT.fdf │ │ ├── FCrun_9 │ │ │ ├── C.mpn.vps │ │ │ ├── ELEC.fdf │ │ │ ├── PARAM.fdf │ │ │ ├── RUN.fdf │ │ │ ├── STRUCT.fdf │ │ │ └── TBTRANS.fdf │ │ ├── OSrun │ │ │ ├── C.mpn.vps │ │ │ ├── ELEC.fdf │ │ │ ├── PARAM.fdf │ │ │ ├── RUN.fdf │ │ │ ├── RUN_1.fdf │ │ │ ├── RUN_2.fdf │ │ │ ├── RUN_3.fdf │ │ │ ├── RUN_4.fdf │ │ │ ├── RUN_5.fdf │ │ │ ├── RUN_6.fdf │ │ │ ├── STRUCT.fdf │ │ │ ├── STRUCT_1.fdf │ │ │ ├── STRUCT_2.fdf │ │ │ ├── STRUCT_3.fdf │ │ │ ├── STRUCT_4.fdf │ │ │ ├── STRUCT_5.fdf │ │ │ ├── STRUCT_6.fdf │ │ │ └── TBTRANS.fdf │ │ └── TSrun │ │ │ ├── C.mpn.vps │ │ │ ├── ELEC.fdf │ │ │ ├── PARAM.fdf │ │ │ ├── RUN.fdf │ │ │ ├── STRUCT.fdf │ │ │ └── TBTRANS.fdf │ ├── A2 │ │ ├── ELEC │ │ │ ├── C.mpn.vps │ │ │ ├── PARAM.fdf │ │ │ ├── RUN.fdf │ │ │ └── STRUCT.fdf │ │ ├── FCrun_9 │ │ │ ├── C.mpn.vps │ │ │ ├── ELEC.fdf │ │ │ ├── PARAM.fdf │ │ │ ├── RUN.fdf │ │ │ ├── STRUCT.fdf │ │ │ └── TBTRANS.fdf │ │ ├── OSrun │ │ │ ├── C.mpn.vps │ │ │ ├── ELEC.fdf │ │ │ ├── PARAM.fdf │ │ │ ├── RUN.fdf │ │ │ ├── RUN_1.fdf │ │ │ ├── RUN_2.fdf │ │ │ ├── RUN_3.fdf │ │ │ ├── RUN_4.fdf │ │ │ ├── RUN_5.fdf │ │ │ ├── RUN_6.fdf │ │ │ ├── STRUCT.fdf │ │ │ ├── STRUCT_1.fdf │ │ │ ├── STRUCT_2.fdf │ │ │ ├── STRUCT_3.fdf │ │ │ ├── STRUCT_4.fdf │ │ │ ├── STRUCT_5.fdf │ │ │ ├── STRUCT_6.fdf │ │ │ └── TBTRANS.fdf │ │ └── TSrun │ │ │ ├── C.mpn.vps │ │ │ ├── ELEC.fdf │ │ │ ├── PARAM.fdf │ │ │ ├── RUN.fdf │ │ │ ├── STRUCT.fdf │ │ │ └── TBTRANS.fdf │ ├── A3 │ │ ├── ELEC │ │ │ ├── C.mpn.vps │ │ │ ├── PARAM.fdf │ │ │ ├── RUN.fdf │ │ │ └── STRUCT.fdf │ │ ├── FCrun_9 │ │ │ ├── C.mpn.vps │ │ │ ├── ELEC.fdf │ │ │ ├── PARAM.fdf │ │ │ ├── RUN.fdf │ │ │ ├── STRUCT.fdf │ │ │ └── TBTRANS.fdf │ │ ├── OSrun │ │ │ ├── C.mpn.vps │ │ │ ├── ELEC.fdf │ │ │ ├── PARAM.fdf │ │ │ ├── RUN.fdf │ │ │ ├── RUN_1.fdf │ │ │ ├── RUN_2.fdf │ │ │ ├── RUN_3.fdf │ │ │ ├── RUN_4.fdf │ │ │ ├── RUN_5.fdf │ │ │ ├── RUN_6.fdf │ │ │ ├── STRUCT.fdf │ │ │ ├── STRUCT_1.fdf │ │ │ ├── STRUCT_2.fdf │ │ │ ├── STRUCT_3.fdf │ │ │ ├── STRUCT_4.fdf │ │ │ ├── STRUCT_5.fdf │ │ │ ├── STRUCT_6.fdf │ │ │ └── TBTRANS.fdf │ │ └── TSrun │ │ │ ├── C.mpn.vps │ │ │ ├── ELEC.fdf │ │ │ ├── PARAM.fdf │ │ │ ├── RUN.fdf │ │ │ ├── STRUCT.fdf │ │ │ └── TBTRANS.fdf │ └── script.py ├── README ├── Self-energy-FCC100 │ ├── ELEC-1x1 │ │ ├── ABAB.TSHS │ │ ├── ABAB_NEW.TSHS │ │ ├── Au_pbr.vps │ │ ├── Default.fdf │ │ ├── RUN.fdf │ │ └── out.fdf │ ├── ELEC-3x3 │ │ ├── ABAB.TSHS │ │ ├── Au_pbr.vps │ │ ├── Default.fdf │ │ ├── RUN.fdf │ │ └── out.fdf │ └── test.out ├── Self-energy-FCC111 │ ├── ELEC-1x1 │ │ ├── Au3D_BCA.TSHS │ │ ├── Au3D_BCA_NEW.TSHS │ │ ├── Au_pbr.vps │ │ ├── Default.fdf │ │ ├── RUN.fdf │ │ ├── STRUCT.fdf │ │ └── out.fdf │ ├── ELEC-3x3 │ │ ├── Au3D_BCA.TSHS │ │ ├── Au_pbr.vps │ │ ├── Default.fdf │ │ ├── RUN.fdf │ │ ├── STRUCT.fdf │ │ └── out.fdf │ └── test.out ├── TestF90code.out ├── TestF90code.py ├── TestFCC100.py ├── TestFCC111.py ├── TestFDF.py ├── TestHilbert.py ├── sample.onlyS ├── test_buf1.fdf ├── test_buf2.fdf └── test_buf3.fdf ├── ci ├── requirements-py27.yml └── requirements-py36.yml ├── docs ├── 82px-Inelastica-logo-mini.png ├── Makefile ├── cite.rst ├── conf.py ├── epilog.dummy ├── examples.rst ├── examples │ ├── au_fcc.rst │ ├── auh2.rst │ ├── co_cu111.rst │ ├── graphene_sic.rst │ ├── na_bcc.rst │ ├── nacl.rst │ ├── neb.rst │ └── results │ │ ├── AuFCC_r5.0_Phonons.png │ │ ├── AuFCC_r7.0_Phonons.png │ │ ├── AuFCC_r9.0_Phonons.png │ │ ├── AuH2_L10.00_Chain.EC.Tot.IN.nc │ │ ├── Au_FCC_Electrons.png │ │ ├── ElectronDOS-AuFCC.png │ │ ├── ElectronDOS-NaBCC.png │ │ ├── ElectronDOS-NaCl.png │ │ ├── Kushwaha_1970.png │ │ ├── Lynn_1973.png │ │ ├── NEB.gif │ │ ├── NaBCC_r5.0_Phonons.png │ │ ├── NaBCC_r7.0_Phonons.png │ │ ├── NaBCC_r9.0_Phonons.png │ │ ├── NaCl_Electrons.png │ │ ├── NaCl_r5.0_Phonons.png │ │ ├── NaCl_r7.0_Phonons.png │ │ ├── NaCl_r9.0_Phonons.png │ │ ├── Na_BCC_Electrons.png │ │ ├── PhononDOS-AuFCC.png │ │ ├── PhononDOS-NaBCC.png │ │ ├── PhononDOS-NaCl.png │ │ ├── Raunio_1970.png │ │ ├── STMimage_CO_at_Cu111.png │ │ ├── STMimage_CO_at_Cu111_conv.png │ │ ├── STMimage_CO_at_Cu111_geom.png │ │ └── STMimage_CO_at_Cu111_kspace.png ├── index.rst ├── install.rst ├── publications.rst ├── run.sh ├── scripts.rst └── scripts │ ├── average-gridfunc.rst │ ├── bands2xmgr.rst │ ├── bandstructures.rst │ ├── computedos.rst │ ├── eigenchannels.rst │ ├── geom2geom.rst │ ├── geom2zmat.rst │ ├── grid2grid.rst │ ├── inelastica.rst │ ├── kaverage-iets.rst │ ├── kaverage-tbt.rst │ ├── phonons.rst │ ├── pytbt.rst │ ├── setupfcrun.rst │ ├── setuposrun.rst │ └── stm.rst ├── requirements.txt ├── setup.py └── tutorials ├── .gitignore ├── IN_01 ├── CGrun │ ├── C.mpn.vps │ ├── Cu.mpn.vps │ ├── O.mpn.vps │ └── RUN.fdf ├── CO │ ├── C.mpn.vps │ ├── 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