[Pw_forum] Calculation of Fukui function?

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Mon Dec 11 16:27:11 CET 2006

On Mon, 11 Dec 2006, Nguyen Ngoc Ha wrote:

NH> Dear PWscf Users!
NH> I like to calculale Fukui function with PWscf, 
NH> I don't know if PWscf can? Please help me to do that!

if you don't know where to start looking: grep is your friend!
go to the quantum espresso (source) directory and do, e.g.:

grep -i fukui */*


grep -i fukui */*.f*

in case you want to narrow down the search to the source 
code and speed up matters.

both come up empty, i.e. it is unlikely that
the code can compute what you want.


NH> Best Regards!
NH> Nguyen, Ngoc Ha
NH> Hanoi University of Education
NH> Faculty of Chemistry
NH> Department of Physical Chemistry
NH> Tel: Office: 04/8330842
NH> Home: 04/7681083
NH> Mobile: 0912129517
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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