Run DOS

MagInt.run_dos.run_dos()

Perform a Density of States (DOS) calculation.

This function initializes parameters, sets up solvers, handles previous iterations if available, and calculates the DOS using input from a configuration file and interaction parameters.

Parameters:

None

Raises:

FileNotFoundError

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

RuntimeError

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

Notes:

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

• Handles Kanamori or direct interaction Hamiltonians.

• Checks for and uses previous iteration data if available.

• Performs the DOS calculation for each shell and computes projected DOS for orbital contributions.