The ABINIT Users Mailing List ( CLOSED )

["Allan, Douglas C Dr" <AllanDC@Corning.com>]

The coefficients CG (mnemonic for C(G), or coefficient (C) as a function
of G-vector (G)), are the unknowns in the variational solution.  Their
values are updated iteratively in the course of minimizing the ground
state energy.  One place this is done, which might be the place you are
looking for, is in subroutine cgwf.f.  There are other places where the
coefficients are altered, for example when the trial states are
orthogonalized.  You might need to ask a more specific question (why do
you need this information) to get the answer you seek.

The coefficients are initialized (or read in as starting values) in a
different subroutine.  There might be a more systematic way to find all
references to CG, but I don't know it (sorry).

Doug Allan 

-----Original Message-----
From: jcabellos@cio.mx [mailto:jcabellos@cio.mx] 
Sent: Friday, March 10, 2006 12:23 PM
To: forum@abinit.org
Subject: [abinit-forum] wavefunction coefficients CG

Hello all
Does anybody know in what subroutine o part of ABINIT code the
coefficient of the wavefunction CG is calculated?
Thanks in advance
Jose Luis Cabellos