Source Code      
The source code is in compressed files which are made available here with no warranty.

A brief description of the codes is given below, however the README file and the beginning comments from the files should be consulted for more complete details. The coding is probably not the most efficient available.

Brief descriptions of programs:


amp2d.cpp

Program calculates the sharing amplitude <ζ;ζ´> between a point (the fixed point ζ´) and points in a plane.


volpt2d.cpp

Program calculaties the sharing index I(ζ;basin) between an atomic basin and points ζ in a plane.


vectorop.h

Header file necessary for compilation of the cplus programs. This file contains the overloading of cplus operations to enable simple coding of 3d vector operations.


mkaom.f

Program makes the input file for programs using the atomic overlap matrices: volpt2d and tbasincm.


gmstowfn.f

Program to form an MP2 wavefunction file from gamess output.


basinshr.f

Program to calculate the basin-basin sharing indices using the output file from mkaom. (Basin is used in the sense of R. Bader.) In addition to the basin-basin sharing indices, a measure of the delocalization of electrons outside the individual basins, the delocalization indices, is given, as are two calculations of the number of electrons in a basin. The latter two calculations serve as a check on the consistency of the calculation.


Source code is available below:

download source.zip

download source.tar.gz


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