Hi, Elias, Thank's for your instructions. I'll try to use these commands to find the hoppings.
Many thanks Fang 2015-10-27 21:20 GMT+08:00 Elias Assmann <elias.assm...@gmail.com>: > On 10/27/2015 02:04 PM, Yue-Wen Fang wrote: > > For the hoping > > integral, I reviewed the content of case_hr.dat, it contains much data, > > how could I find hopping between different orbitals? > > The file ‘case_hr.dat’ contains seven columns: the displacement R, the > WF indices i and j, and the complex hopping amplitude H_ij(R): > Rx Ry Rz i j Re Im > > I usually just use ‘grep’ to filter out specific hoppings, e.g. > > $ grep case_hr.dat -e '^ +0 +0 +0' > > for the local terms, or > > $ grep case_hr.dat -Ee '^ +[-0-9]+ +[-0-9]+ +[-0-9]+ +([0-9]+) +\1 ' > > for the diagonal (i=j) terms. > > -- > Elias Assmann > Institute of Theoretical and Computational Physics > TU Graz ⟨https://itp.tugraz.at/⟩ > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- ------------------------------------------------------------------------------------------------------------ Yue-Wen FANG, PhD candidate East China Normal University <http://english.ecnu.edu.cn/>
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