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/⟩
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