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fireball.in [2012/01/31 11:34] prokop created |
fireball.in [2012/12/03 11:52] (current) |
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<code> | <code> | ||
+ | iwrtcdcoefs = 0 or 1 # write coefficients of wavefunction C_i,mu | ||
iwrtcharges = 0 or 1 | iwrtcharges = 0 or 1 | ||
- | iwrtdensity = 0 or 1 | + | iwrtdensity = 0 or 1 # write out density matrix to standard output |
iwrteigen = 0 or 1 # write out eigenvalues | iwrteigen = 0 or 1 # write out eigenvalues | ||
iwrtefermi = 0 or 1 # write out occupation numbers of states | iwrtefermi = 0 or 1 # write out occupation numbers of states | ||
- | iwrtfpieces = 0 or 1 | + | iwrtfpieces = 0 or 1 # write out pieces of force |
- | iwrthampiece = 0 or 1 | + | iwrthampiece = 0 or 1 # write out pieces of hamiltonian |
iwrtcomponents = 0 or 1 | iwrtcomponents = 0 or 1 | ||
iwrtneigh = 0 or 1 | iwrtneigh = 0 or 1 | ||
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iwrtden = 0 or 1 | iwrtden = 0 or 1 | ||
iwrtewf = 0 or 1 # plot wavefunction in 2D .ppm or 3D .xsf format | iwrtewf = 0 or 1 # plot wavefunction in 2D .ppm or 3D .xsf format | ||
- | iwrtxsf = 0 or 1 | + | iwrtxsf = 0 or 1 # plot density and potential on grid .xsf |
iwrtpsit = 0 or 1 | iwrtpsit = 0 or 1 | ||
iwrtqt = 0 or 1 | iwrtqt = 0 or 1 |