sisl.quantity.dynmat module¶
Dynamical matrix.
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class
sisl.quantity.dynmat.
DynamicalMatrix
(geom, nnzpr=None, orthogonal=True, spin=1, dtype=None, *args, **kwargs)[source]¶ Bases:
sisl.quantity.hamiltonian.Hamiltonian
Dynamical matrix of a geometry
Attributes
D
H
S
dtype
Return data type of Hamiltonian (and overlap matrix) finalized
Whether the contained data is finalized and non-used elements have been removed geom
Return the attached geometry geometry
Return the attached geometry nnz
Returns number of non-zero elements in the tight-binding model no
Returns number of orbitals as used when the object was created orthogonal
Return whether the Hamiltonian is orthogonal spin
Return number of spin-components in Hamiltonian Methods
Dk
([k, dtype])Return the Hamiltonian in a scipy.sparse.csr_matrix
atk
.construct
(func[, na_iR, method, eta])Automatically construct the Hamiltonian model based on a function that does the setting up of the Hamiltonian copy
([dtype])Return a copy of the Hamiltonian
objectcorrect_Newton
()Sometimes the dynamical matrix does not obey Newtons laws. create_construct
(dR, param)Returns a simple function for passing to the construct
function.cut
(seps, axis, *args, **kwargs)Cuts the tight-binding model into different parts. eigh
([k, atoms, eigvals_only, overwrite_a, ...])Returns the eigenvalues of the Hamiltonian eigsh
([k, n, atoms, eigvals_only])Returns the eigenvalues of the Hamiltonian empty
([keep])See SparseCSR.empty
for detailsfinalize
()Finalizes the tight-binding model iter
([local])Iterations of the orbital space in the geometry, two indices from loop iter_nnz
([atom, orbital])Iterations of the non-zero elements, returns a tuple of orbital and coupling orbital read
(sile, *args, **kwargs)Reads Hamiltonian from Sile
usingread_H
.repeat
(reps, axis)Refer to tile
insteadreset
([nnzpr, orthogonal, spin, dtype])The sparsity pattern is cleaned and every thing is reset. sp2HS
(geom, H[, S])Returns a tight-binding model from a preset H, S and Geometry tile
(reps, axis)Returns a repeated tight-binding model for this, much like the Geometry
tocsr
(index[, isc])Return a scipy.sparse.csr_matrix
from the specified indexwrite
(sile, *args, **kwargs)Writes a tight-binding model to the Sile
as implemented in theSile.write_es
methodCreate tight-binding model from geometry
Initializes a tight-binding model using the
geom
object as the underlying geometry for the tight-binding parameters.Attributes
D
H
S
dtype
Return data type of Hamiltonian (and overlap matrix) finalized
Whether the contained data is finalized and non-used elements have been removed geom
Return the attached geometry geometry
Return the attached geometry nnz
Returns number of non-zero elements in the tight-binding model no
Returns number of orbitals as used when the object was created orthogonal
Return whether the Hamiltonian is orthogonal spin
Return number of spin-components in Hamiltonian Methods
Dk
([k, dtype])Return the Hamiltonian in a scipy.sparse.csr_matrix
atk
.construct
(func[, na_iR, method, eta])Automatically construct the Hamiltonian model based on a function that does the setting up of the Hamiltonian copy
([dtype])Return a copy of the Hamiltonian
objectcorrect_Newton
()Sometimes the dynamical matrix does not obey Newtons laws. create_construct
(dR, param)Returns a simple function for passing to the construct
function.cut
(seps, axis, *args, **kwargs)Cuts the tight-binding model into different parts. eigh
([k, atoms, eigvals_only, overwrite_a, ...])Returns the eigenvalues of the Hamiltonian eigsh
([k, n, atoms, eigvals_only])Returns the eigenvalues of the Hamiltonian empty
([keep])See SparseCSR.empty
for detailsfinalize
()Finalizes the tight-binding model iter
([local])Iterations of the orbital space in the geometry, two indices from loop iter_nnz
([atom, orbital])Iterations of the non-zero elements, returns a tuple of orbital and coupling orbital read
(sile, *args, **kwargs)Reads Hamiltonian from Sile
usingread_H
.repeat
(reps, axis)Refer to tile
insteadreset
([nnzpr, orthogonal, spin, dtype])The sparsity pattern is cleaned and every thing is reset. sp2HS
(geom, H[, S])Returns a tight-binding model from a preset H, S and Geometry tile
(reps, axis)Returns a repeated tight-binding model for this, much like the Geometry
tocsr
(index[, isc])Return a scipy.sparse.csr_matrix
from the specified indexwrite
(sile, *args, **kwargs)Writes a tight-binding model to the Sile
as implemented in theSile.write_es
method-
D
¶
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Dk
(k=(0, 0, 0), dtype=None)¶ Return the Hamiltonian in a
scipy.sparse.csr_matrix
atk
.Parameters: k: ``array_like``, `[0,0,0]`
k-point
dtype :
numpy.dtype
default to
numpy.complex128
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