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fireball.in [2012/01/31 11:36] prokop |
fireball.in [2012/12/03 11:52] |
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- | === Write out options === | ||
- | |||
- | <code> | ||
- | iwrtcdcoefs = 0 or 1 # write coefficients of wavefunction C_i,mu | ||
- | iwrtcharges = 0 or 1 | ||
- | iwrtdensity = 0 or 1 | ||
- | iwrteigen = 0 or 1 # write out eigenvalues | ||
- | iwrtefermi = 0 or 1 # write out occupation numbers of states | ||
- | iwrtfpieces = 0 or 1 | ||
- | iwrthampiece = 0 or 1 | ||
- | 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 | ||
- | 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 !!! | ||
- | </code> |