[Pw_forum] Format of charge-density.dat

[Paul M. Grant]

I realize charge-density.dat is stored in iotk binary format and the reasons
why.   But is there any documentation illuminating the layout of the file or
how to access the data stored therein?  I've poked around in the source code
of chden and electrons but it's not terribly obvious how they load the data,
which I assume is a necessary task somewhere in these two routines.at least
not in four or five minutes of manual scanning.  All I really want to do is
write a (hopefully small) Fortran routine to load data from
charge-density.dat into a four (x, y, z, rho) by number-of-points array.
Maybe there's even an iotk subroutine someone has laying around to do just
that.

BTW, I assume the units are electrons/cubic-au as a function of x, y, z?

Best to all, -Paul

Paul M. Grant, PhD
Principal, W2AGZ Technologies
Visiting Scholar, Applied Physics, Stanford (2005-2008)
EPRI Science Fellow (Retired)
IBM Research Staff Member Emeritus
w2agz at pacbell.net
http://www.w2agz.com <http://www.w2agz.com/> 
 
 


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090211/0b91777f/attachment.html>