Run Shift Chemical Potential

MagInt.run_shift_mu.run_shift_mu(mu_shift)

Applies a shift to of the chemical potential.

This function adjusts the chemical potential by a specified amount, recalculates the atomic Self Energy and Green’s function and stores the updated results in an HDF5 file.

Parameters:

mu_shiftfloat

The value by which to shift the chemical potential.

Raises:

FileNotFoundError

If the input file ‘maginteract.ini’ is not found.

RuntimeError

If previous iterations are required but not found in the HDF5 file.

Exception

If there is an error reading previous data from the HDF5 file.

Notes:

• Reads parameters from ‘maginteract.ini’ and broadcasts them across MPI processes.

• Initializes the SumkDFT object and solvers for each inequivalent shell.

• Adjusts the chemical potential by mu_shift and recalculates Green’s functions, self-energies, and effective atomic levels.

• Stores updated results, including impurity self-energy and Green’s functions, in the HDF5 file.