Run MagInt

MagInt.run_magint.run_magint()

Performs the MagInt Intersite Exchange Interactions (IEI) calculation.

This function initializes parameters, sets up solvers, handles previous iterations if available, and calculates magnetic interactions 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.

AssertionError

If the basis parameters are not correctly formatted or have unsupported types.

Notes:

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

  • Sets up the SumkDFT object and initializes solvers for each inequivalent shell.

  • Handles Kanamori or direct interaction Hamiltonians.

  • Checks for and uses previous iteration data if available.

  • Calculates effective atomic levels and initializes Green’s functions.

  • Computes and transforms magnetic interaction matrices.

  • Handles both simple J and combined J operator basis for IEI calculations.