fitting_elph_smearing

This code extract data from lambda.out file and plot Tc vs sigma, fit Tc = exp(-A*sigma**(1/3) + B) to obtain the value of decay parameter “A”.

Functions

fit_param(mpid, compound, ind, a_mgb2, ...)	Performs a fitting procedure to obtain exponential decay parameters and creates plots of the fitting.
func(xdata, aval, bval)	Computes the value of a linear function at given points.
main()	Main function to perform fitting procedure for electron-phonon coupling and handle input/output files.
parse_lambda(filename)	Parses the lambda.out file obtained from lambda.x of Quantum ESPRESSO (QE).

fitting_elph_smearing.func(xdata, aval, bval)

Computes the value of a linear function at given points.

Parameters:

xdataarray-like

The input data points where the function is evaluated.

avalfloat

The coefficient ‘a’ in the linear function.

bvalfloat

The intercept ‘b’ in the linear function.

Returns:

ydataarray-like

The computed values of the linear function at the input data points.

fitting_elph_smearing.parse_lambda(filename)

Parses the lambda.out file obtained from lambda.x of Quantum ESPRESSO (QE). Creates a new file named “lambda.txt” containing columns for lambda, omega_log, and Tc.

Parameters:

filenamestr

The name of the file to parse, typically “lambda.out”.

Note:

This function utilizes the ‘sed’ command-line tool to extract data from the lambda.out file. It extracts data starting from the line containing ‘omega_log’ until the end of the file, removes the first line, and saves the extracted data into a new file named “lambda.txt”.

fitting_elph_smearing.fit_param(mpid, compound, ind, a_mgb2, begin_sigma, n_sigma)

Performs a fitting procedure to obtain exponential decay parameters and creates plots of the fitting.

Parameters:

mpidstr

Materials ID.

compoundstr

Compound name.

indint

Index of property. 1 for lambda and 2 for Tc.

a_mgb2float

Decay parameter obtained by fitting Tc vs sigma data of MgB2.

begin_sigmafloat

Width of smearing used in double delta integration.

n_sigmaint

Number of sigma values.

fitting_elph_smearing.main()

Main function to perform fitting procedure for electron-phonon coupling and handle input/output files.

Usage: python fitting_elph_smearing.py result.csv AMgB2 smearing_begin number_of_smearing

Parameters:

result.csvstr

CSV file containing results of electron-phonon coupling calculations.

AMgB2float

An exponential decay parameter for MgB2.

smearing_beginfloat

Starting value of the smearing parameter.

number_of_smearingint

Number of smearing parameter values.

Returns:

None