fireball.in
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fireball.in [2012/12/03 11:52] |
fireball.in [2012/12/03 11:52] prokop |
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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 # 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 !!! | ||
| + | </code> | ||
fireball.in.txt ยท Last modified: 2012/12/03 11:52 (external edit)
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