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fireball.in [2012/01/31 11:36]
prokop
fireball.in [2012/12/03 11:52] (current)
Line 5: Line 5:
    ​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
Line 22: Line 22:
    ​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)