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/⟩

Attachment: signature.asc
Description: OpenPGP digital signature

_______________________________________________
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

Reply via email to