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get_dynG

esta.phononBag.get_dynG

read_eigenvector(filename, lgamma=None)

read eigen vectors along with freq and natoms for processing from the band.yaml file.

To get eigen vectors in the band.yaml file, use option: EIGENVECTORS = .TRUE. in band.conf file or in the command line

Parameters:

  • filename (str) –

    name of the filename, band.yaml

Returns:

  • freq ( array of rank 2 ) –

    array of freqs of vibration modes of shape (nqpt,nband); nqpt is basically the qpt distance

  • eigenvectors ( array of rank 4 ) –

    phonon eigen states at a given q point; here q point is the gamma point; in general it can be any other qpt of the BZ

save_ev(filename, natoms=None)

save freq and eigen vectors in *dat file with real part only; works for gamma point for the time being.

read_eigenvector_dat(filename, natoms)

read eign_vector_gamma.dat file in a speedy manner

read_freq_eigenvector_dat(filename, natoms)

read freq_eign_vector_gamma.dat file in a speedy manner

create_dynG(dynG_filename=None, poscar_file=None, epsilon_Born_file=None, freq_ev_file=None)

create file in the with dynG extension ; similar to that of QE package this file stores poscar data, Born effective charges, freq, and eigenvector

once this file is created, it is used by the Fortran program dielconst to calculte the mode oscilator strengths, static dielectric constant, and finally the infra-red intensity

.. note:: poscar_file, epsilon_Born_file and freq_ev_file are MUST: if not present then following files MUST be there: poscar_file = POSCAR.vasp epsilon_Born_file = epsilon_e_and_Born.dat freq_ev_file = freq_and_eign_vector_gamma.dat