pyspinw_testall.py

from multiprocessing.spawn import freeze_support

from pyspinw.anisotropy import AxisMagnitudeAnisotropy
from pyspinw.coupling import HeisenbergCoupling
from pyspinw.hamiltonian import Hamiltonian
#from pyspinw.interface import couplings, axis_anisotropies, filter
from pyspinw.interface import *
from pyspinw.legacy.genmagstr import genmagstr
from pyspinw.path import Path, Path1D
from pyspinw.sample import Powder
from pyspinw.site import LatticeSite
from pyspinw.symmetry.supercell import TrivialSupercell, SummationSupercell, CommensuratePropagationVector
from pyspinw.symmetry.unitcell import UnitCell
from pyspinw.structures import Structure
import sys

from pyspinw.debug_plot import debug_plot

if __name__ == "__main__":
    """Reproduces Tutorial 2: https://spinw.org/tutorials/02tutorial"""
    freeze_support()
    use_rust = "py" not in sys.argv[1] if len(sys.argv) > 1 else True

    # AFM chain
    unit_cell = UnitCell(3, 8, 8)
    s = generate_helical_structure(unit_cell, positions=[[0,0,0]], moments=[[0,1,0]],
                                   perpendicular=[0,0,1], propagation_vector=[0.5, 0, 0], names=["MCu1"])
    exchanges = couplings(sites=s,
                          max_distance=3.1,
                          coupling_type=HeisenbergCoupling,
                          j=1)
    hamiltonian = Hamiltonian(s, exchanges)
    hamiltonian.print_summary()
    path = Path([[0,0,0], [1,0,0]])
    fig = hamiltonian.spaghetti_plot(path, scale='log', use_rust=use_rust, show=False)
    fig.axes[0].set_ylim(bottom=0)
    #fig.savefig('py01.pdf')

    # Antiferromagnetic chain example with applied magnetic field
    unit_cell = UnitCell(4,6,6)
    s = generate_structure(unit_cell, positions=[[0,0,0], [0.5,0,0]], moments=[[0,0,1], [0,0,-1]], names=['X', 'Y'])
    exchanges = couplings(sites=s,
                          bond=1,
                          coupling_type=HeisenbergCoupling,
                          j=1)
    anisotropies = axis_anisotropies(s.sites, -0.1)
    hamiltonian = Hamiltonian(s, exchanges, anisotropies)
    hamiltonian.print_summary()
    path = Path([[0,0,0], [2,0,0]])
    fig = hamiltonian.spaghetti_plot(path, field=[0,0,7], use_rust=use_rust, show=False)
    fig.axes[0].set_ylim(bottom=0)
    #fig.savefig('py02.pdf')

    # Ferromagnetic chain example
    unit_cell = UnitCell(1,1,1)
    only_site = LatticeSite(0, 0, 0, 0,0,1, name="X")
    s = Structure([only_site], unit_cell=unit_cell)
    exchanges = couplings(sites=[only_site],
                          unit_cell=unit_cell,
                          max_distance=1.1,
                          coupling_type=HeisenbergCoupling,
                          j=-1,
                          direction_filter=filter([1,0,0], symmetric=True))
    hamiltonian = Hamiltonian(s, exchanges)
    path = Path([[0,0,0], [1,0,0]])
    fig = hamiltonian.spaghetti_plot(path, use_rust=use_rust, show=False)
    fig.axes[0].set_ylim(bottom=0)
    #fig.savefig('py03.pdf')

    # Kagome Antiferromagnet example
    unit_cell = UnitCell(6, 6, 10, gamma=120)
    s = generate_structure(unit_cell, positions=[[0.5,0,0], [0,0.5,0], [0.5,0.5,0]], moments=[[1,2,0], [-2,-1,0], [1,-1,0]],
                           names=['X','Y','Z'], magnitudes=[1,1,1], moments_unit='lu')
    j1 = couplings(sites=s, bond=1, coupling_type=HeisenbergCoupling, j=1)
    j2 = couplings(sites=s, bond=2, coupling_type=HeisenbergCoupling, j=0.11)
    exchanges = j1 + j2
    hamiltonian = Hamiltonian(s, exchanges)
    hamiltonian.print_summary()
    path = Path([[-0.5,0,0], [0,0,0], [0.5,0.5,0]])
    fig = hamiltonian.spaghetti_plot(path, use_rust=use_rust, show=False)
    fig.axes[0].set_ylim(bottom=0)
    #fig.savefig('py04.pdf')

    # Kagome Ferromagnet example
    unit_cell = UnitCell(6,6,5, gamma=120)
    x = LatticeSite(0.5, 0, 0, 0, 1, 0, name="X")
    y = LatticeSite(0, 0.5, 0, 0, 1, 0, name="Y")
    z = LatticeSite(0.5, 0.5, 0, 0, 1, 0, name="Z")
    sites = [x, y, z]
    s = Structure(sites, unit_cell=unit_cell, supercell=TrivialSupercell(scaling=(1,1,1)))
    exchanges = couplings(sites=[x, y, z],
                           unit_cell=unit_cell,
                           bond=1,
                           coupling_type=HeisenbergCoupling,
                           j=-1)
    hamiltonian = Hamiltonian(s, exchanges)
    hamiltonian.print_summary()
    path = Path([[-0.5,0,0], [0,0,0], [0.5,0.5,0]])
    fig = hamiltonian.spaghetti_plot(path, show=False, use_rust=use_rust)
    fig.axes[0].set_ylim(bottom=0)
    #fig.savefig('py05.pdf')

    # Kagome 3x3 Antiferromagnet example
    unit_cell = UnitCell(6, 6, 40, gamma=120)
    s = generate_helical_structure(unit_cell, positions=[[0.5,0,0], [0,0.5,0], [0.5,0.5,0]],
                                   moments=[[0,1,0], [0,1,0], [-1,-1,0]], magnitudes=[1,1,1], names=['X', 'Y', 'Z'],
                                   moments_unit='lu', perpendicular=[0,0,1], propagation_vector=[-1./3., -1./3., 0])
    exchanges = couplings(sites=s,
                          bond=1,
                          coupling_type=HeisenbergCoupling,
                          j=1)
    hamiltonian = Hamiltonian(s, exchanges)
    hamiltonian.print_summary()
    path = Path([[-0.5,0,0], [0,0,0], [0.5,0.5,0]])
    import matplotlib.pyplot as plt
    fig = hamiltonian.spaghetti_plot(path, show=False, use_rust=use_rust)
    fig.axes[0].set_ylim(bottom=0)
    fig.axes[1].set_ylim(0, 1)
    #fig.savefig('py06.pdf')

    # Triangular Antiferromagnet example
    unit_cell = UnitCell(3, 3, 4, gamma=120)
    s = generate_helical_structure(unit_cell, positions=[[0,0,0]], moments=[[0,1,0]], magnitudes=[3./2], names=['X'],
                                   perpendicular=[0,0,1], propagation_vector=[1./3., 1./3., 0])
    exchanges = couplings(sites=s,
                          bond=1,
                          coupling_type=HeisenbergCoupling,
                          j=1)
    anisotropies = axis_anisotropies(s.sites, 0.2)
    hamiltonian = Hamiltonian(s, exchanges, anisotropies)
    hamiltonian.print_summary()
    path = Path([[0,0,0], [1,1,0]], n_points_per_segment=401)
    import matplotlib.pyplot as plt
    fig = hamiltonian.spaghetti_plot(path, show=False, use_rust=use_rust)
    fig.axes[0].set_ylim(bottom=0)
    fig.axes[1].set_ylim(0, 5)
    #fig.savefig('py07.pdf')

    # Square Antiferromagnet example
    unit_cell = UnitCell(3, 3, 9)
    sites = [LatticeSite(0, 0, 0, 1, 0, 0, name="X")]
    k = CommensuratePropagationVector(0.5, 0.5, 0)
    s = Structure(sites, unit_cell, supercell=SummationSupercell(propagation_vectors=[k]))
    j1 = couplings(sites, unit_cell, min_distance=0, max_distance=3.1, coupling_type=HeisenbergCoupling, j=59.65)
    j2 = couplings(sites, unit_cell, min_distance=4, max_distance=4.3, coupling_type=HeisenbergCoupling, j=-3.75)
    j3 = couplings(sites, unit_cell, min_distance=5, max_distance=6.1, coupling_type=HeisenbergCoupling, j=1)
    exchanges = j1 + j2 + j3
    hamiltonian = Hamiltonian(s, exchanges)
    hamiltonian.print_summary()
    path = Path([[3/4, 1/4, 0], [1/2, 1/2, 0], [1/2, 0, 0], [3/4, 1/4, 0], [1, 0, 0], [1/2, 0, 0]], n_points_per_segment=51)
    import matplotlib.pyplot as plt
    fig = hamiltonian.spaghetti_plot(path, show=False, use_rust=use_rust)
    fig.axes[0].set_ylim(0, 600)
    fig.axes[1].set_ylim(0, 20)
    plt.show()