[Wannier] hamiltonian matrix in wannier

[Liping Chen]

Dear wannier users,

>From the manual, I can get hamiltonian in the WF basis by setting HR_PLOT = true. Below are the codes to write the hamiltonian matrix in hamiltonian.F90
###################################################################
    write(file_unit,*) header ! Date and time
    write(file_unit,*) num_wann
    write(file_unit,*) nrpts
    write(file_unit,'(15I5)') (ndegen(i),i=1,nrpts)
    do irpt=1,nrpts
       do i=1,num_wann
          do j=1,num_wann
             write(file_unit,'(5I5,2F12.6)') irvec(:,irpt), j, i,&
                  ham_r(j,i,irpt)
          end do
       end do
    end do
###################################################################
What's the relationship between num_kpts and nrpts? The former should be the total number of the kpoints, right? It seems that there are degeneracies for nrpts. Does it mean that the sum(ndegen(i),i=1,nrpts) = num_kpts? The hamiltonian matrix elements with the same degeneracy are the same? What is irvec(:,irpt) for?

Thanks,

Liping Chen
Department of Chemistry
University of Rochester