matmethods.tools.post_process package

Submodules

matmethods.tools.post_process.gibbs module

Compute the quasi harmonic approximation gibbs free energy using phonopy.

matmethods.tools.post_process.gibbs.get_collection(db_file)

connect to the database and return task collection

matmethods.tools.post_process.gibbs.get_data(db_file, query)

matmethods.tools.post_process.gibbs.get_db(db_file)

connect to the database and return the connection

matmethods.tools.post_process.gibbs.get_gibbs(structure, db_file, eos='vinet', t_step=10, t_min=0, t_max=1000, mesh=(20, 20, 20), plot=False)

matmethods.tools.post_process.gibbs.get_phonopy(structure)

matmethods.tools.post_process.plot_raman module

matmethods.tools.post_process.plot_raman.get_freq_intensities(input_file)

Return frequencies and normalized intensities from the json input file

Args:

input_file (str): path to the json file containing the raman tensors

Returns:

(numpy array, numpy array): frequencies, intensities

matmethods.tools.post_process.plot_raman.lorentzian(w, wj, delta_w=4.0)

delta function approximation

Args:

w (float/np.ndarray): frequency wj (float): frequency where the delta function will be centered delta_w (float): peak width, default= 4 cm^-1(from the above paper)

Returns:

broadened delta function

matmethods.tools.post_process.plot_raman.plot_spectrum(freq, intensities, lorentzian_width)

Plot the Raman spectrum.

Args:

freq (numpy array): frequencies intensities (numpy array): intensities computed from the raman tensors lorentzian_width (float): width of the lorentzian delta function

matmethods.tools.post_process.plot_raman.raman_intensity(R)

Scattering intensity

Args:

R (3x3 numpy array): Susceptibility tensor

Returns:

float: scattering intensity according to Eq 7, Phys Rev B 73, 104304 2006

matmethods.tools.post_process.plot_raman.run()

Module contents