fireball.in
Differences
This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision Next revision | Previous revision | ||
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fireball.in [2012/01/31 11:36] prokop |
fireball.in [2012/12/03 11:52] (current) |
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| iwrtcdcoefs = 0 or 1 # write coefficients of wavefunction C_i,mu | 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 | ||
fireball.in.txt · Last modified: 2012/12/03 11:52 (external edit)
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