The ABINIT Users Mailing List ( CLOSED )

["Josef W. Zwanziger" <jzwanzig@dal.ca>]

Dear Colleagues,

I am trying to write a module for abinit and of course am trying to write as
little code as possible and maximize the use of existing abinit functions. I
think that the function ewald3.F90 is something I need, and in its
documentation concerning the dynamical matrix it indicates that it computes
"what is called A-bar in the notes". Can someone point me towards this
documentation? I think ewald3.F90 is what I need but am confused as to where
the second derivatives are being evaluated. The origin of the input cell?
Somewhere else? 

Thanks,
Joe

Josef W. Zwanziger                                 
Prof. of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Dalhousie University
Halifax, NS B3H 4J3 
Canada

tel: 902.494.1960     net: jzwanzig@dal.ca
fax: 902.494.1867     web: http://jwz.chem.dal.ca