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reading_procedures [2017/05/05 17:15]
krejcio created
reading_procedures [2017/05/05 17:22] (current)
krejcio
Line 39: Line 39:
These procedures has three outputs: eigen-energies (one dimensional numpy array); LCAO coefficients (two dimensional numpy array); Atomic geometry coordinates (two dimensional numpy array). These procedures has three outputs: eigen-energies (one dimensional numpy array); LCAO coefficients (two dimensional numpy array); Atomic geometry coordinates (two dimensional numpy array).
 +
 +== Density of States ==
 +
 +There is also a procedure, how to plot a pseudo projected density of state, pseudo means that the density is not normalized, off-site terms are not take into account and normalizations to the overlap matrix is also missing:
 +
 +**pPDOS(eig, coeffs, energies, eta=0.1, atoms=[], orbs='sp' ,spherical='all')**
 +
 +eig - eigen-energies obtained from reading procedures.
 +
 +coeffs - the LCAO coefficients obtained from the reading procedures.
 +
 +energies - array of energies on which you want to calculate DOS - e.g energies = np.arange(-2.,2.,0.01).
 +
 +eta - width of the Lorentzian for smearing of the eigenstates.
 +
 +atoms = [] ... all atoms; [0] 1st atom only; [1,5] 2nd & 6th atom ....
 +
 +orbs = 'sp' or 'spd'.
 +
 +spherical = 'all' or 's' or 'p' or 'd' or 'px', 'py', 'pz', 'dxy', 'dxz', 'dyz', 'dz2', 'dx2y2'- projection to only some of the spherical harmonics of the atomic orbitals.
 +
 +
 
reading_procedures.txt · Last modified: 2017/05/05 17:22 by krejcio
 
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