Source code for magnopy.io._grogu

# MAGNOPY - Python package for magnons.
# Copyright (C) 2023-2025 Magnopy Team
#
# e-mail: anry@uv.es, web: magnopy.com
#
# This program is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program.  If not, see <https://www.gnu.org/licenses/>.


from wulfric.geometry import absolute_to_relative

from magnopy._spinham._convention import Convention
from magnopy._spinham._hamiltonian import SpinHamiltonian

# Save local scope at this moment
old_dir = set(dir())
old_dir.add("old_dir")




def load_grogu(filename) -> SpinHamiltonian:
    r"""
    Load a SpinHamiltonian object from a .txt file produced by |GROGU|_.

    For more information on GROGU's file format see |GROGU-FF|_.

    Parameters
    ----------
    filename : str
        File with the parameters and crystal structure of the spin Hamiltonian.

    Returns
    -------
    spinham : :py:class:`.SpinHamiltonian`
        Spin Hamiltonian loaded from file.
    """

    convention = Convention.get_predefined("grogu")

    # Read the content of the file
    with open(filename, "r", encoding="utf-8") as f:
        lines = f.readlines()

    # Read the cell
    i = 0
    while "cell" not in lines[i].lower() or "(ang)" not in lines[i].lower():
        i += 1

    i += 1

    cell = [
        list(map(float, lines[i].split())),
        list(map(float, lines[i + 1].split())),
        list(map(float, lines[i + 2].split())),
    ]

    # Read the atoms
    while "magnetic" not in lines[i].lower() or "sites" not in lines[i].lower():
        i += 1

    i += 1
    M = int(lines[i].split()[3])
    i += 1

    name_to_index = {}
    atoms = dict(names=[], positions=[], spins=[], g_factors=[2 for _ in range(M)])

    for atom_index in range(M):
        i += 1
        words = lines[i].split()

        name = words[0]
        name_to_index[name] = atom_index

        positions = list(map(float, words[1:4]))
        positions = absolute_to_relative(vector=positions, basis=cell)

        spin = float(words[4])

        atoms["names"].append(name)
        atoms["positions"].append(positions)
        atoms["spins"].append(spin)

    # Construct spin Hamiltonian:
    spinham = SpinHamiltonian(convention=convention, cell=cell, atoms=atoms)

    while (
        "intra-atomic" not in lines[i].lower()
        or "anisotropy" not in lines[i].lower()
        or "tensor" not in lines[i].lower()
        or "(mev)" not in lines[i].lower()
    ):
        i += 1

    for _ in range(M):
        i += 2
        name = lines[i].split()[0]
        alpha = name_to_index[name]
        i += 2
        parameter = [
            list(map(float, lines[i].split())),
            list(map(float, lines[i + 1].split())),
            list(map(float, lines[i + 2].split())),
        ]
        i += 2
        spinham.add_21(alpha=alpha, parameter=parameter)

    while (
        "exchange" not in lines[i].lower()
        or "tensor" not in lines[i].lower()
        or "(mev)" not in lines[i].lower()
    ):
        i += 1

    i += 1
    N = int(lines[i].split()[3])
    i += 2

    for _ in range(N):
        i += 2

        words = lines[i].split()
        alpha = name_to_index[words[0]]
        beta = name_to_index[words[1]]
        nu = tuple(list(map(int, words[2:5])))

        i += 2

        parameter = [
            list(map(float, lines[i].split())),
            list(map(float, lines[i + 1].split())),
            list(map(float, lines[i + 2].split())),
        ]

        i += 2

        spinham.add_22(alpha=alpha, beta=beta, nu=nu, parameter=parameter, replace=True)

    return spinham



# Populate __all__ with objects defined in this file
__all__ = list(set(dir()) - old_dir)
# Remove all semi-private objects
__all__ = [i for i in __all__ if not i.startswith("_")]
del old_dir