reading_procedures

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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). | ||

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+ | == Density of States == | ||

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+ | 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: | ||

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+ | **pPDOS(eig, coeffs, energies, eta=0.1, atoms=[], orbs='sp' ,spherical='all')** | ||

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+ | eig - eigen-energies obtained from reading procedures. | ||

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+ | coeffs - the LCAO coefficients obtained from the reading procedures. | ||

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+ | energies - array of energies on which you want to calculate DOS - e.g energies = np.arange(-2.,2.,0.01). | ||

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+ | eta - width of the Lorentzian for smearing of the eigenstates. | ||

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+ | atoms = [] ... all atoms; [0] 1st atom only; [1,5] 2nd & 6th atom .... | ||

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+ | orbs = 'sp' or 'spd'. | ||

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+ | 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. | ||

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reading_procedures.txt ยท Last modified: 2017/05/05 17:22 (external edit)