Dear QE users, I need the matrix representation for the symmetry operators in the basis of the QE bands, so I'm checking how to edit the file sym_band.f90 for this purpose.
The SUBROUTINE find_band_sym_so already calculates the trace as (loops are implied) > trace(iclass,igroup)=trace(iclass,igroup) + DOT_PRODUCT > (evc(:,ibnd),evcr(:,ibnd)) So, at first I imagined that a simple change would allow me to get the full matrices as (loops are implied) > matrep(iclass,igroup,i,j) = DOT_PRODUCT (evc(:,ibnd),evcr(:,jbnd)) But I've noticed that the traces are "wrong". If I print as > PRINT *, 'Class:', name_class_so(iclass) > PRINT *, 'Trace:', trace(iclass,igroup) Both the trace and the matrices (matrep) above don't match the expected results. For instance, all double group bar-irreps are showing trace = 0. In the second part of this subroutine, where the code identifies the symmetry representations, I don't understand some of the IFs there, and the meaning of the variable "shift". So I guess I'm misreading something. Could someone help me understand what I am doing wrong? Best, -- Gerson J. Ferreira Prof. Dr. @ InFis - UFU ---------------------------------------------- gjferreira.wordpress.com Institute of Physics Federal University of Uberlândia, Brazil ----------------------------------------------
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