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eigen_vector_adv

esta.phononBag.eigen_vector_adv

read_eigenvector(filename, lgamma=None)

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

To get eigen vectors in the band.yaml file, use option: EIGENVECTORS = .TRUE. in band.conf file or in the command line (see script_thermo for details etc..)

Parameters:

  • filename (str) –

    name of the filename, band.yaml

  • lgamma –

    only gamma pt or whole BZ q-points

Returns:

  • freq ( array of rank 2 ) –

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

  • eigenvectors ( array of rank 4 ) –

    phonon eigen states at a given q point with shape (nqpt, nband, natom, 3); nband = natom*3

save_ev(filename, natoms=None, units=None)

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

warning: assuming that input freq is in THz units, therefore don't use conversion factor in phonopy processing!!

save_ev_gamma(filename, units=None)

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

warning: assuming that input freq is in THz units, therefore don't use conversion factor in phonopy processing!!

save_ev_mesh(filename, units=None)

save freq and eigen vectors in *dat file with real and imaginary parts over the whole Brioullin zone using mesh of NxNxN points (generally less qpts due to use of symmetry)

read_freq_eigenvector_dat(filename, natoms)

gamma point freq and eigenvectors reading from freq_eign_vector_gamma.dat file in a speedy manner

get_freq_eigenvector_gamma(filename, natoms)

gamma point freq and eigenvectors reading from freq_eign_vector_gamma.dat file in a speedy manner

get_freq_eigenvector_mesh(filename, nqpts, natoms)

read freq and eigenvectors from whole Brillouin zone (irreducible Brillouin Zone) from freq_eign_vector_mesh.dat file in a speedy manner

BZ is divided using mesh of qpts

Parameters:

  • filename –

    name of the file containging freq and eigenvectors over a qpt mesh

  • natoms –

    no. of atoms

  • nqpt –

    no of qpts in q-point mesh (all qpts are used, but qpts in IBZ should be for used for fast calculations)

Returns:

  • freq ( real array of rank 2 ) –

    array of shape (nqpt, natoms*3)

  • evect ( complex array of rank 5 ) –

    array of shape (nqpt, natoms*3, natoms, 3, 2)