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://www.democritos.it/pipermail/pw_forum/attachments/20090211/0b91777f/attachment.htm
