=== Write out options === iwrtcdcoefs = 0 or 1 # write coefficients of wavefunction C_i,mu iwrtcharges = 0 or 1 iwrtdensity = 0 or 1 # write out density matrix to standard output iwrteigen = 0 or 1 # write out eigenvalues iwrtefermi = 0 or 1 # write out occupation numbers of states iwrtfpieces = 0 or 1 # write out pieces of force iwrthampiece = 0 or 1 # write out pieces of hamiltonian iwrtcomponents = 0 or 1 iwrtneigh = 0 or 1 iwrtneigh_com = 0 or 1 iwrtxyz = 0 or 1 # write out xyz file iwrtdos = 0 or 1 # write out DOS, dos.optional needed iwrthop = 0 or 1 iwrtatom = 0 or 1 iwrtpop = 0 or 1 iwrtHS = 0 or 1 iwrtvel = 0 or 1 iwrtden = 0 or 1 iwrtewf = 0 or 1 # plot wavefunction in 2D .ppm or 3D .xsf format iwrtxsf = 0 or 1 # plot density and potential on grid .xsf iwrtpsit = 0 or 1 iwrtqt = 0 or 1 iwrtexcit = 0 or 1 # write out optical trasition matrix elements by Fermi Golden rule iwrtkvaziband = 0 or 1 # project bandstructure of finite system using atomic orbitals, EXPERIMENTAL, NOT FINISHED !!!