Subject: DeFT modification

From: Fred Salsbury <[email-masked]>
Date: Mon, 10 Nov 1997 10:19:03 -0800 (PST)

Hello All,

	I'm trying to modify the DeFT program, and I'm having difficulty,
so I'm wondering if anyone on this list could provide any advice.
	I want a normal energy optimization be to run, and after that I
want DeFT to integrate and report powers of the electron density, and power of r times power of the density for each
nucleus, where r is the distance from that nucleus. Z.B. \rho^{1/3),
r*\rho^{1/3}, r^{2}*\rho^{2/3} etc.
	I've atempted to do this by making a sperate module for this
calculation -- actually to check things I just wanted it to integrate the
desnity and recover the number of density -- patterened after beckex.f,
and then I had scfrun.f call it at the end. This didn't seem to work.
This may be due to confusion on my part as to which variables are which,
and confuse about the flow of the program.	
	If anyone has attempted to do anything similar, or otherwise knows
about DeFT and would like to give me advice, I'd appreciate it.
	You can either send replies to the list or to me persoanlly.

	thanks

Fred Salsbury
[email-masked]