Run Shell

MagInt.run_shell.run_shell()

Perform shell-based calculations for magnetic interactions.

This function reads input parameters, initializes interaction types, sites, and basis, and performs shell evaluations for specified interactions.

Parameters:

None

Raises:

FileNotFoundError

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

Notes:

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

• Handles initialization of interaction types, sites, and basis.

• If the DFT execution is Wien2k, lattice parameters are read from the output file ‘.outputnn’.

• Performs shell evaluation for specified interactions using the shells function.