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- It builds the Hamiltonian and Overlap matrix from the sisl.dh class.
-It restructures the data in the SPIN BOX representation, where NS is -the number of supercells and NO is the number of orbitals.
-dh – sisl.physics.Hamiltonian -Hamiltonian read in by sisl
-Hamiltonian in SPIN BOX representation
-Overlap matrix in SPIN BOX representation
-hh
-Calculates the local perturbation in case of a spin rotation.
-H – (NO, NO) np.array_like -Hamiltonian
Tu – (NO, NO) array_like -Rotation around u
First order perturbed matrix
-Second order perturbed matrix
-Vu1
-It produces the slices of a matrix for the on site projection.
-The slicing is along the last two axes as these contains the orbital indexing.
-matrix – (…, :, :) np.array_like -Some matrix
idx – np.array_like -The indexes of the orbitals
Reduced matrix based on the projection
-Calculates the Greens function by inversion.
-It calculates the Greens function on all the energy levels at the same time.
-HK – (NO, NO), np.array_like -Hamiltonian at a given k point
SK – (NO, NO), np.array_like -Overlap Matrix at a given k point
eran – (eset) np.array_like -Energy sample along the contour
eset – int -Number of energy samples along the contour
Green’s function at a given k point
-Gk
-Removes unimportant data from the dictionaries.
-It is used before saving to throw away data that -is not needed for post processing.
-pairs – dict -Contains all the pair information
magnetic_entities – dict -Contains all the magnetic entity information
Contains all the reduced pair information
-Contains all the reduced magnetic entity information
-pairs
-Calculates the Greens function by inversion.
-It calculates sequentially over the energy levels.
-HK – (NO, NO), np.array_like -Hamiltonian at a given k point
SK – (NO, NO), np.array_like -Overlap Matrix at a given k point
eran – (eset) np.array_like -Energy sample along the contour
eset – int -Number of energy samples along the contour
Green’s function at a given k point
-Gk
-It creates the complete structure of the dictionaries and fills some basic data.
-It creates orbital indexes, spin box indexes, coordinates and tags for magnetic entities. -Furthermore it creates the structures for the energies, the perturbed potentials and -the Greens function calculation. It dose the same for the pairs.
-pairs – dict -Contains the initial pair information
magnetic_entities – dict -Contains the initial magnetic entity information
dh – sisl.physics.Hamiltonian -Hamiltonian read in by sisl
simulation_parameters – dict -A set of parameters from the simulation
Contains the initial information and the complete structure
-Contains the initial information and the complete structure
-pairs
-Loads the data from the infile with pickle.
-infile – str -Path to infile
-A dictionary of data
-data
-It prints the pair and magnetic entity information for the grogu out.
-magnetic_entities – dict -It contains the data on the magnetic entities
pairs – dict -It contains the data on the pairs
It prints the parameters and the description of the job.
-simulation_parameters – dict -It contains the simulations parameters
-It prints the simulation parameters for the grogu out.
-simulation_parameters – dict -It contains the simulations parameters
-Function to blow up orbital indices to make SPIN BOX indices.
-orb_indices – np.array_like -These are the indices in ORBITAL BOX
-These are the indices in SPIN BOX
-orb_indices
-Calculates the renormalized anisotropy tensor from the energies.
-It uses the grogu convention for output.
-mag_ent – dict -An element from the magnetic entities
-elements of the anisotropy tensor
-K
-Calculates the exchange tensor from the energies.
-It produces the isotropic exchange, the relevant elements -from the Dzyaloshinskii-Morilla (Dm) tensor, the symmetric-anisotropy -and the complete exchange tensor.
-pair – dict -An element from the pairs
-Isotropic exchange (Tr[J] / 3)
-Symmetric-anisotropy (J_S = J - J_iso * I ––> Jxx, Jyy, Jxy, Jxz, Jyz)
-DM elements (Dx, Dy, Dz)
-Complete exchange tensor flattened (Jxx, Jxy, Jxz, Jyx, Jyy, Jyz, Jzx, Jzy, Jzz)
-J_iso
-Function to define orbital indexes of a given magnetic entity.
-dh – sisl.physics.Hamiltonian -Hamiltonian from sisl
atom – integer or list of integers, optional -Defining atom (or atoms) in the unit cell forming the magnetic entity. Defaults to None
l – integer, optional -Defining the angular momentum channel. Defaults to None
The orbital indexes of the given magnetic entity
-Spin tracer utility.
-This takes an operator with the orbital-spin sequence: -orbital 1 up, -orbital 1 down, -orbital 2 up, -orbital 2 down, -that is in the SPIN-BOX representation, -and extracts orbital dependent Pauli traces.
-M – np.array_like -Traceable matrix
-It contains the traced matrix with “x”, “y”, “z” and “c”
-Definition of rotation matrix with angle theta around direction u.
-theta – float -The angle of rotation
u – np.array_like -The rotation axis
eps – float, optional -Cutoff for small elements in the resulting matrix. Defaults to 1e-10
The rotation matrix
-Definition of rotation matrix rotating unit vector a to unit vector b.
-Function returns array R such that R @ a = b holds.
-a – np.array_like -First vector
b – np.array_like -Second vector
eps – float, optional -Cutoff for small elements in the resulting matrix. Defaults to 1e-10
The rotation matrix with the above property
-Shorthand for commutator.
-Commutator of two matrices in the mathematical sense.
-a – np.array_like -The first matrix
b – np.array_like -The second matrix
The commutator of a and b
-Definition for the cross-product matrix.
-It acts as a cross product with vector u.
-u – list or np.array_like -The second vector in the cross product
-The matrix that represents teh cross product with a vector
-Speed up Hk and Sk generation.
-Calculates the Hamiltonian and the Overlap matrix at a given k point. It is faster that the sisl version.
-H – np.array_like -Hamiltonian in spin box form
ss – np.array_like -Overlap matrix in spin box form
sc_off – list -supercell indexes of the Hamiltonian
k – tuple, optional -The k point where the matrices are set up. Defaults to (0, 0, 0)
Hamiltonian at the given k point
-Overlap matrix at the given k point
-It numerically integrates the traced matrix.
-It is a wrapper from numpy.trapz and it contains the -relevant constants to calculate the energy integral from -equation 93 or 96.
-traced – np.array_like -The trace of a matrix or a matrix product
we – float -The weight of a point on the contour
The energy calculated from the integral formula
-A more sophisticated contour generator.
-Calculates the parameters for the complex contour integral. It uses the -Legendre-Gauss quadrature method. It returns a class that contains -the information for the contour integral.
-emin – int, optional -Energy minimum of the contour. Defaults to -20
emax – float, optional -Energy maximum of the contour. Defaults to 0.0, so the Fermi level
enum – int, optional -Number of sample points along the contour. Defaults to 42
p – int, optional -Shape parameter that describes the distribution of the sample points. Defaults to 150
Contains all the information for the contour integral
-Simple k-grid generator to sample the Brillouin zone.
-Depending on the value of the dirs -argument k sampling in 1,2 or 3 dimensions is generated. -If dirs argument does not contain either of x, y or z -a kset of a single k-pont at the origin is returned. The total number of k points is the NUMK**(dimensions)
-dirs – str, optional -Directions of the k points in the Brillouin zone. They are the three lattice vectors. Defaults to “xyz”
NUMK – int, optional -The number of k points in a direction. Defaults to 20
An array of k points that uniformly sample the Brillouin zone in the given directions
-Advanced usage
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+It builds the Hamiltonian and Overlap matrix from the sisl.dh class.
+It restructures the data in the SPIN BOX representation, where NS is +the number of supercells and NO is the number of orbitals.
+Hamiltonian read in by sisl
+Hamiltonian in SPIN BOX representation
+Overlap matrix in SPIN BOX representation
+Calculates the local perturbation in case of a spin rotation.
+Hamiltonian
+Rotation around u
+First order perturbed matrix
+Second order perturbed matrix
+It produces the slices of a matrix for the on site projection.
+The slicing is along the last two axes as these contains the orbital indexing.
+Some matrix
+The indexes of the orbitals
+Reduced matrix based on the projection
+Calculates the Greens function by inversion.
+It calculates the Greens function on all the energy levels at the same time.
+Hamiltonian at a given k point
+Overlap Matrix at a given k point
+Energy sample along the contour
+Number of energy samples along the contour
+Green’s function at a given k point
+Removes unimportant data from the dictionaries.
+It is used before saving to throw away data that +is not needed for post processing.
+Contains all the pair information
+Contains all the magnetic entity information
+Contains all the reduced pair information
+Contains all the reduced magnetic entity information
+Calculates the Greens function by inversion.
+It calculates sequentially over the energy levels.
+Hamiltonian at a given k point
+Overlap Matrix at a given k point
+Energy sample along the contour
+Number of energy samples along the contour
+Green’s function at a given k point
+It creates the complete structure of the dictionaries and fills some basic data.
+It creates orbital indexes, spin box indexes, coordinates and tags for magnetic entities. +Furthermore it creates the structures for the energies, the perturbed potentials and +the Greens function calculation. It dose the same for the pairs.
+Contains the initial pair information
+Contains the initial magnetic entity information
+Hamiltonian read in by sisl
+A set of parameters from the simulation
+Contains the initial information and the complete structure
+Contains the initial information and the complete structure
+Advanced usage
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| - c | |||
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- core | - | |
| g | |||
- grogupy.core |
+ grogupy.core | ||
- grogupy.grogu |
+ grogupy.grogu | ||
- grogupy.io |
+ grogupy.io | ||
- grogupy.magnetism |
+ grogupy.magnetism | ||
- grogupy.utilities | - | ||
| - i | |||
| - |
- io | - | |
| - m | |||
| - |
- magnetism | - | |
| - u | |||
| - |
- utilities |
+ grogupy.utilities |
Advanced usage
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