mamonca 0.0.3

Mamonca - interactive Magnetic Monte Carlo code

Magnetic Metropolis Monte Carlo following classical Boltzmann statistics

This code allows you to launch Metropolis Monte Carlo simulations via Heisenberg Landau models (with various polynomial degrees) from a jupyter notebook.

How to compile

Download all files and run python setup.py build_ext --inplace.

How to launch a simple calculation

Suppose we have a bcc Fe system created by pyiron (e.g. via structure = Project('.').create_structure('Fe', 'bcc', 2.83).repeat(10)) and a Heisenberg coefficient J=0.1 (eV). Then the magnetic interactions can be calculated by:

from pyiron import Project
from mc import MC

structure = Project('.').create_structure(
    element='Fe',
    bravais_basis='bcc',
    lattice_constant=2.85
)

structure.set_repeat(10)
J = 0.1 # eV
first_shell_tensor = structure.get_shell_matrix()[0]

mc = MC(len(structure))
mc.set_heisenberg_coeff(J*first_shell_tensor.toarray())

mc.run(temperature=300, number_of_iterations=1000)

The results can be analysed by attributes like get_mean_energy() or get_magnetic_moments.

For more info, take a look at mc.pyx.