visualtool module

visualtool.Dielectric(trans_df_cut, Enmin, Enmax, kpoint_number, Volume=200.0, sigma=0.1, GRID=10000, scissor=0.0, SOC='FALSE')

This function modifies the trans_df according to user inputted range on bands, kpoints and energies. It calculates imaginary dielectric spectrum and energy in this range and in a grid determined by user input values.

Parameters:

• trans_df_cut – Dataframe with transmatrix values

• Enmin – Minimum energy value of the calculated dielectric spectrum

• Enmax – Maximum energy value of the calculated dielectric spectrum

• kpoint_number – Number of k-points

• Volume – Volume in reciprocal space

• sigma – Width of smearing

• GRID – Number of grid points in calculated dielectric spectrum

• scissor – Scissor correction for the bandgap

• SOC – Option for enabling spin-orbit coupling

Return Energy:

List with energy values

Return tot_curve_ave:

List with dielectric spectrum

visualtool.Initialize(outcarfile, trans_df, Enmin, Enmax, cbandmin, cbandmax, vbandmin, vbandmax, klist)

This function needs to be run once to initialize data, which modifies the input transmatrix dataframe to include coordinates and kpoints

Parameters:

• outcarfile – Path of outcar file

• trans_df – Dataframe with transmatrix values

• cbandmin – Minimum conduction band value to cut the transmatrix by

• cbandmax – Maximum conduction band value to cut the transmatrix by

• vbandmin – Minimum valence band value to cut the transmatrix by

• vbandmax – Maximum valence band value to cut the transmatrix by

• klist – A list of k-points to cut the transmatrix by

Return trans_df_cut:

Modified dataframe with transmatrix values

Return k_df:

Dataframe with positions of k-points

Return VBM:

Band number of the valence band maximum

Return kpoint_number:

Number of k-points

Return band_number:

Number of bands

visualtool.Interactiveplot(trans_df, tr_emin, tr_emax, tr_deltaE, deltaE, option, kpt_number, k_df)

This function creates an interactive plot for transition energies selected.

Parameters:

• trans_df – Dataframe with transmatrix values

• tr_emin – Minimum transition energy value to cut the transmatrix by

• tr_emax – Maximum transition energy value to cut the transmatrix by

• tr_deltaE – Energy step size (in units eV) of the interactive slider.

• deltaE – Determines the range of transition energies(E-deltaE, E+deltaE) to be considered

• option – When set to ‘yes’, sums all of the transition probabilities for a given k-point

• cbandmin – Minimum conduction band value to cut the transmatrix by

• cbandmax – Maximum conduction band value to cut the transmatrix by

• vbandmin – Minimum valence band value to cut the transmatrix by

• vbandmax – Maximum valence band value to cut the transmatrix by

• kmin – Minimum k-point value to cut the transmatrix by

• kmax – Maximum k-point value to cut the transmatrix by

• kpt_number – Number of k-points

• k_df – Dataframe with positions of k-points

visualtool.Plot(trans_df_plot, max_prob)

This function plots the modified dataframe from RunTransition.

Parameters:

• trans_df_plot – modified transmatrix dataframe for plotting

• max_prob – Maximum oscillator strength

Returns:

figure output for plotting

visualtool.PlotDielectric(Energy, tot_curve_ave)

This function plots the dielectric spectrum vs. energy

Parameters:

• Energy – List with energy values

• tot_curve_ave – List with dielectric spectrum

visualtool.RunTransition(trans_df, ev, deltaE, option, kpt_number, k_df)

This function transforms the trans_df such that only transitions within an energy range of (E-deltaE, E+deltaE) are considered. Transition probabilities are calculated for each transition and added to trans_df.

Parameters:

• trans_df – Dataframe with transmatrix values

• ev – Transition energy value to cut the transmatrix by

• deltaE – Determines the range of transition energies(E-deltaE, E+deltaE) to be considered

• option – When set to ‘yes’, sums all of the transition probabilities for a given k-point

• kpt_number – Number of k-points

• k_df – Dataframe with positions of k-points

Return trans_df_plot:

Modified transmatrix dataframe for plotting

Return max_prob:

Maximum oscillator strength for plotting

visualtool.Transmatrix(transmatrix_file)

Reads in transmatrix file and creates dataframe with values.

Parameters:

transmatrix_file – Path of transmatrix file

Return trans_df:

Dataframe with transmatrix values