magnon.input¶
Functions¶
|
Read information on the magnitudes and directions of the magnetic moments from a file. |
|
Read structural, magnetic and exchange coupling data to create an ASE Atoms object and a Magnon.InteractionList object. |
Module Contents¶
- magnon.input.read_site_spin_data(spin_data_filename)¶
Read information on the magnitudes and directions of the magnetic moments from a file.
- Parameters:
spin_data_filename (str) – The location and name of the file containing the magnitudes and directions of the spin magnetic moments.
- Raises:
ValueError – If there are one or more lines which do not match the required format.
- Returns:
spin_data (numpy.ndarray) – Magnitudes of the spin magnetic moments.
direction_data (numpy.ndarray) – Directions of the spin magnetic moments.
Notes
The ordering of the lines should correspond to the order of the coordinates in the structure input file. Each line consists of the magnitude of the spin magnetic moment followed by the three vector components of its direction. These should be separated by spaces.
- magnon.input.create_interacting_system(cell_file, magmom_file, interaction_file, magmom_scaling=1)¶
Read structural, magnetic and exchange coupling data to create an ASE Atoms object and a Magnon.InteractionList object.
- Parameters:
cell_file (str) – The location and name of the file containing the cell vectors and coordinates.
magmom_file (str) – The location and name of the file containing the magnitudes and directions of the magnetic moments.
interaction_file (str) – The location and name of the file containing the exchange coupling data.
magmom_scaling (float) – A number by which to multiply all magnetic moment magnitudes.
- Returns:
atoms (ase.Atoms object) – The ASE Atoms object describing the structure and magnetic moments.
interactions (magnon.InteractionList object) – The InteractionList object describing the exchange coupling.
Notes
The magmom_scaling allows straightforward conversion of the magnitudes if they are provided as e.g. spin quantum numbers in the data file (in this case, we would scale by 2 to get the magnetic moment from S).