A GENERAL HARTREE-FOCK PROGRAM HF86

 https://www.pks.mpg.de/~george/HF/index.html

 

https://sci-hub.se/https://www.sciencedirect.com/science/article/abs/pii/0010465587900531 

Copyright:

2008

Author:

C. Froese Fischer Vanderbilt University Nashville, TN 37235 USA

 

 

Date:

August, 2008

This is a FORTRAN 90/95 version of the HF Fortran 77 program published in Computer Physics Communications, Vol. 43, 355-365 (1987)

The Pacific Sierra f77tof90 translater was used to produce an initial version in which

1. Named COMMON were replaced by a module
2. INTERFACE modules are used to check calling sequences
3. Many obsolete features were removed.

Incomplete translations and the removal of EQUIVALENCE and DATA statements were dealt with by the author.

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All comments in the program listing assume the radial function P is the solution of an equation of the form

\[ P" + \left( \frac{2Z}{R} - Y - \frac{L(L+1)}{R^2} - E \right)P = X + T \]

where

• Y is called a potential function
• X is called an exchange function, and
• T includes contributions from off-diagonal energy parameter

The program uses LOG(Z*R) as independent variable and P/SQRT(R) as dependent variable. As a result all equations must be transformed as described in Sec. 6-2 and 6-4 of the book - ``The Hartree-Fock Method for Atoms'',Wiley Interscience, 1977, by Charlotte FROESE FISCHER. (All references to equations and sections refer to this book.)

Examples on the use of this version may be found in the book "Computational Atomic Structure: An MCHF approach" by C. Froese Fischer, T. Brage, and P. J"onssn Institute of Physics Publishing, 1997

Numerical procedures are the same as those for MCHF and are described in Computer Physics Reports, Vol. 3, 273--326 (1986). 

 

File List

Here is a list of all files with brief descriptions:

HF.f90 [code]

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