pymatgen.electronic_structure.core module¶

class
Magmom
(moment, saxis=(0, 0, 1))[source]¶ Bases:
monty.json.MSONable
New class in active development. Use with caution, feedback is appreciated.
Class to handle magnetic moments. Defines the magnetic moment of a site or species relative to a spin quantization axis. Designed for use in electronic structure calculations.
For the general case, Magmom can be specified by a vector, e.g. m = Magmom([1.0, 1.0, 2.0]), and subscripts will work as expected, e.g. m[0] gives 1.0
For collinear calculations, Magmom can assumed to be scalarlike, e.g. m = Magmom(5.0) will work as expected, e.g. float(m) gives 5.0
Both of these cases should be safe and shouldn’t give any surprises, but more advanced functionality is available if required.
There also exist useful static methods for lists of magmoms:
Magmom.are_collinear(magmoms)  if true, a collinear electronic structure calculation can be safely initialized, with float(Magmom) giving the expected scalar magnetic moment value
Magmom.get_consistent_set_and_saxis(magmoms)  for noncollinear electronic structure calculations, a global, consistent spin axis has to be used. This method returns a list of Magmoms which all share a common spin axis, along with the global spin axis.
All methods that take lists of magmoms will accept magmoms either as Magmom objects or as scalars/lists and will automatically convert to a Magmom representation internally.
The following methods are also particularly useful in the context of VASP calculations:
Magmom.get_xyz_magmom_with_001_saxis()
Magmom.get_00t_magmom_with_xyz_saxis()
See VASP documentation for more information:
https://cms.mpi.univie.ac.at/wiki/index.php/SAXIS
 Parameters
moment – magnetic moment, supplied as float or list/np.ndarray
saxis – spin axis, supplied as list/np.ndarray, parameter will
be converted to unit vector (default is [0, 0, 1]) :return: Magmom object

static
are_collinear
(magmoms)[source]¶ Method checks to see if a set of magnetic moments are collinear with each other. :param magmoms: list of magmoms (Magmoms, scalars or vectors) :return: bool

classmethod
from_global_moment_and_saxis
(global_moment, saxis)[source]¶ Convenience method to initialize Magmom from a given global magnetic moment, i.e. magnetic moment with saxis=(0,0,1), and provided saxis.
Method is useful if you do not know the components of your magnetic moment in frame of your desired saxis.
 Parameters
global_moment –
saxis – desired saxis
 Returns

classmethod
from_moment_relative_to_crystal_axes
(moment, lattice)[source]¶ Obtaining a Magmom object from a magnetic moment provided relative to crystal axes.
Used for obtaining moments from magCIF file. :param magmom: list of floats specifying vector magmom :param lattice: Lattice :return: Magmom

get_00t_magmom_with_xyz_saxis
()[source]¶ For internal implementation reasons, in noncollinear calculations VASP prefers:
MAGMOM = 0 0 total_magnetic_moment SAXIS = x y z
to an equivalent:
MAGMOM = x y z SAXIS = 0 0 1
This method returns a Magmom object with magnetic moment [0, 0, t], where t is the total magnetic moment, and saxis rotated as required.
A consistent direction of saxis is applied such that t might be positive or negative depending on the direction of the initial moment. This is useful in the case of collinear structures, rather than constraining assuming t is always positive.
 Returns
Magmom

static
get_consistent_set_and_saxis
(magmoms, saxis=None)[source]¶ Method to ensure a list of magmoms use the same spin axis. Returns a tuple of a list of Magmoms and their global spin axis.
 Parameters
magmoms – list of magmoms (Magmoms, scalars or vectors)
saxis – can provide a specific global spin axis
 Returns
(list of Magmoms, global spin axis) tuple

get_moment
(saxis=(0, 0, 1))[source]¶ Get magnetic moment relative to a given spin quantization axis. If no axis is provided, moment will be given relative to the Magmom’s internal spin quantization axis, i.e. equivalent to Magmom.moment
 Parameters
axis – (list/numpy array) spin quantization axis
 Returns
np.ndarray of length 3

get_moment_relative_to_crystal_axes
(lattice)[source]¶ If scalar magmoms, moments will be given arbitrarily along z. Used for writing moments to magCIF file.
 Parameters
magmom – Magmom
lattice – Lattice
 Returns
vector as list of floats

static
get_suggested_saxis
(magmoms)[source]¶ This method returns a suggested spin axis for a set of magmoms, taking the largest magnetic moment as the reference. For calculations with collinear spins, this would give a sensible saxis for a ncl calculation.
 Parameters
magmoms – list of magmoms (Magmoms, scalars or vectors)
 Returns
np.ndarray of length 3

get_xyz_magmom_with_001_saxis
()[source]¶ Returns a Magmom in the default setting of saxis = [0, 0, 1] and the magnetic moment rotated as required.
 Returns
Magmom

global_moment
¶ Get the magnetic moment defined in an arbitrary global reference frame.
 Returns
np.ndarray of length 3

static
have_consistent_saxis
(magmoms)[source]¶ This method checks that all Magmom objects in a list have a consistent spin quantization axis. To write MAGMOM tags to a VASP INCAR, a global SAXIS value for all magmoms has to be used. If saxis are inconsistent, can create consistent set with: Magmom.get_consistent_set(magmoms)
 Parameters
magmoms – list of magmoms (Magmoms, scalars or vectors)
 Returns
bool

projection
¶ Projects moment along spin quantisation axis. Useful for obtaining collinear approximation for slightly noncollinear magmoms.
 Returns
float

class
Orbital
[source]¶ Bases:
enum.Enum
Enum type for specific orbitals. The indices are basically the order in which the orbitals are reported in VASP and has no special meaning.

dx2
= 8¶

dxy
= 4¶

dxz
= 7¶

dyz
= 5¶

dz2
= 6¶

f0
= 12¶

f1
= 13¶

f2
= 14¶

f3
= 15¶

f_1
= 11¶

f_2
= 10¶

f_3
= 9¶

orbital_type
¶ Returns OrbitalType of an orbital.

px
= 3¶

py
= 1¶

pz
= 2¶

s
= 0¶
