Table of Contents

Herman-Skillman Program Code : hermsk


These are the different working program versions I have available. All have been created based off the original code from Herman & Skillman. Over time they have been editted to have greater degrees of sophistication; see the short descriptions for each program.

Feel free to download the programs and experiment with them. If you have recommendations, you may email me (Mark D. Pauli) at mpauli@uwm.edu. Keep in mind that this is a hobby project that is a useful aside to my main research projects, so I do not update the programs too often and will only be improving the algorithms and usability as I have the time.

  • hermsk.v03.f
    Quasi-Original Version
    Minimal explanations added. The major usability modification has been to have the electron wave-functions output in a format convienient to immediate usage in the crystal structure muffin-tin potential program, mufpot.
    -- Successfully compiled and run with f77 on Tru64/OSF1, IRIX, linux
    -- Compiles but crashes with f95.
  • hermsk.v04.f
    Early Version
    Guaranteed debugged with the main sections delineated and modifications outlined with comments in the code.
    -- Successfully compiled and run with f77 on Tru64/OSF1, IRIX, linux
    -- Compiles but crashes with f95.
    -- Reliability comparison with v03 gives, worst case for all Z values tried, 8.1E-10 for wavefunctions, 1.9E-11 for potentials, and 1.6E-10 for energies. Ideal match is 0.0, rough match (Z=22 Vs. Z=28) is ~5E-2, bad match is ~1.
  • hermsk.v07.8.f Updated!
    Modern Version
    Rewritten into modern logic structure, but still based on F77 compatibility. Program sections have been outlined, extensive explanations and variable referencing have been added, and modificatios are outlined with comments in the code.
    -- Successfully compiled and run with f77 on Tru64/OSF1, linux
    -- Successfully compiled and run with f95 on linux.
    -- Reliability comparison with v04 gives, worst case for all Z values tried, 3.1E-08 for wavefunctions, 2.3E-11 for potentials, and 2.2E-09 for energies. Ideal match is 0.0, rough match (Z=22 Vs. Z=28) is ~5E-2, bad match is ~1.


  • Code Compilation
    An example of how to produce an executable program.
  • Created: June 14, 2001 --- Last Updated: October 14, 2002
    By Mark D. Pauli