esta.phononBag.atom_projected_phDOS
¶
calculate the phonon density of states using the following expression:
egin{align} I_g(\omega, extbf{q}) = \sum_{j} \sum_{k \in g} ig | extbf{U}^{j}{k} (\omega_j) e^{ i extbf{qR}lpha } ig |^{2} \delta(\omega -\omega_j) \label{phdos} \end{align}
where, $ extbf{U}^{j}_{k}$ is the phonon eigenvector for atom k in eigen state \(j\) having frequency \(\omega_j\). For zone centre phonons, the exponetial term is unity. This expression can be viewed as a kind of spectral function, which shows how different atoms contribute to the vibrational patterns of a Raman active modes.
Given the freq and eigenvectors, find the phonon density of states for specific group of atoms
read_freq_eigenvector_dat(filename, natoms)
¶
read freq_eign_vector_gamma.dat file in a speedy manner
get_phdos(freq, evect, sigma=None, atoms_list=None, prefix_ofile=None)
¶
parameters: freq: array evect: array array of rank3 - (n,nat,3) n is eigen state index, nat is atom index sigma: scalar (optional) broadening parameter for delta function atoms_list: list a list of atoms indices for which phdos is to be calculated (optional). numbering of atoms starts from 1 prefix_ofile: str (optional) name of the output file containg freq and integrated phdos
plot_data_using_plotly()
¶
plot data in *.dat files using plotly