The simple way to execute the Herman-Sllmann code for atomic calculations

 The first ab initio code for atomic calculations based on the Slater simple version of the Hartree-Fock theory is called the Herman-Skillmann code witch was originally written by Sherwood Skillmann in spring 1961 and modified by Frank Herman in summer 1961.

How to download the code?

There are many versions for the code and last one which is rewritten by Mark D. Pauli into F77 code can be loaded at the following link:

Download the gzip version - hermsk.v07.8.f.gz

Reference: http://hermes.phys.uwm.edu/projects/elecstruct/hermsk/codes/HS.Code.v07.8.html

What does the code do ?

The code do an atomic calculation for all atoms of the periodic table which means that it calculates the eigenfunctions (atomic orbitals), the eigenvalues (the energies) and the potential.

How to compiling the code?

 Reference: http://hermes.phys.uwm.edu/projects/elecstruct/hermsk/codes/HS.Compile.html

After extracting the code and putting in the working directory we proceed to compile it using gfortran compiler as follows:

atom-mol@linux-8r57:~/soft/hermsk> gfortran  -O -o hermsk.v07.8.x hermsk.v07.8.f

atom-mol@linux-8r57:~/soft/hermsk> ls

hermsk.v07.8.f hermsk.v07.8.x   # if the compilation suceeded an executable program will be created in green coulor.

The data needed to execute the code

To execute the code, we need a data input included in an input file called input.data.

The  input data for the atom of Zinc can be downloaded at the following link:

https://drive.google.com/open?id=12sIdGWsZEY0Dax-QLnDSFcMMBAHBU8F4

The input data contains the following information:

          ----------------------------------------------

CONT     POT     RAD

ZINC

   0 0.003   0.00010 441   1  50   0   0.000000000   1.000000000   0.70000

 1.00000 .98990 .97956 .96912 .95867 .94829 .93802 .92789 .91793 .90814

  .89853 .87983 .86182 .84445 .82769 .81154 .79598 .78099 .76657 .75268

  .73930 .71390 .69009 .66761 .64631 .62607 .60679 .58840 .57085 .55406

  .53797 .50773 .47976 .45380 .42969 .40733 .38660 .36736 .34944 .33267

  .31692 .28805 .26225 .23919 .21864 .20039 .18422 .16990 .15721 .14596

  .13595 .11904 .10541 .09427 .08507 .07740 .07095 .06551 .06088 .05692

  .05350 .04792 .04355 .04001 .03706 .03454 .03333 .03333 .03333 .03333

  .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333

  .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333

  .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333

  .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333

  30   5   2  0.000000

 100  2.000000  -698.4000

 200  2.000000   -85.1200

 210  6.000000   -75.5500

 300  2.000000    -9.7930

 310  6.000000    -6.6610

 320 10.000000    -1.2582

 400  2.000000    -0.6185

  -1

COMMENTS:

       -------------------------------------------

To know the meaning of the input data click on the following link:

http://hermes.phys.uwm.edu/projects/elecstruct/hermsk/HS.InputInstruct.html 

For other atoms we put the adequate information in the same file input.dat. The input 

information for the atoms is found at the following link:

http://hermes.phys.uwm.edu/projects/elecstruct/hermsk/inputs/HS.Inputs.html 

atom-mol@linux-8r57:~/soft/hermsk> ls

hermsk.v07.8.f hermsk.v07.8.x input.dat

The trial energies used in the input data are taken from the table at the following link:

http://hermes.phys.uwm.edu/projects/elecstruct/hermsk/HS.InitEnergyValues.html 

How to execute the code?

 To execute the code we proceed as follows:

atom-mol@linux-8r57:~/soft/hermsk> ./hermsk.v07.8.x

We will get 4 files named hsall.out, hsinfo.out, hspot.out and hswf.out

atom-mol@linux-8r57:~/soft/hermsk> ls

hermsk.v07.8.f  hsall.out   hspot.out  input.dat    hermsk.v07.8.x  hsinfo.out  hswf.out   

hsall.out:  contains all ouput results

hsinfo.out: contains the self-consistent calculation

hspot.out: contains the putput potential

hswf.out: contains the output wave functions

To make comparaison, you can download the ouput data at the following link:

https://drive.google.com/file/d/1Fq-5UUTvgVdrQbJMak0YOhHQ3yQy637o/view

The contents of the four output files are exposed at the following link:

 http://hermes.phys.uwm.edu/projects/elecstruct/hermsk/HS.SampleOutput.html 

 To study the background knowledge on the code check the book written by the both authors

at the following link:

Herman & Skillman_Atomic Structure Calculations