Subject: Re:Psi88

From: [email-masked] (Dr. Daniel L. Severance)
Date: Tue, 3 Sep 1996 10:53:38 -0700

> Dear dr.Severance,
> few days ago I have downloaded from the ftp the program package PSI88,
> version 1.0  for the graphical display of wavefunctions. I have been able
> to compile and to run most of the programs but because my compliler does
> not have (it is the fortran power station 4.0) the CALCOMP routines I was
> not able to compile the program psi2 which allows the display of
> wavefunctions on the screen. I think that it would be possible to replace
> the calls for calcomp routines by the call of analogous graphic routines
> for my compiler but this would require to know what exactly the graphic
> calcomp routines do. This is why I would like to ask you whether it is

psplot.f contains calcomp -> postscript routines.  If you want postscript
output
just compile psi2.f and psplot.f together.

Look at the Makefile definition for compiling PSI2PS (postscript).

Also, you'll find definitions for compiling HPGL, ChemText Metalfile (I don't
know if that's the same as ISIS uses these days), and GKS (not tested in a long
time).

> I have yet another question. In the source programs there is at several
> places written that the program in addition to drawing wave functions
> (orbitals) the program should be able to draw also the 3-D and 2-D
> density contours but I am not sure whether in the version 1.0 which I
> have these options are indeed enabled. This is why I would also like to
> ask you whether such drawings are possible with the program I have or
> whether there is some newer release of the program which can do it.

    I generally use the G94 cubedensity function to write out a density
cube directly.  The PSICON program can be pretty easily modified to read
a density cube of that format.  (PSI1 writes out a cube of orbital values).
The programs PSI1 and PSICON were split (they were 1 program in PSI77) for
just that purpose.  You can generate your cube anywhere, and then read them
into PSICON followed by PSI2PS.

    Good luck!
       Dan

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Dr. Daniel L. Severance     [email-masked]             Nebraska
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