3.8.1. horton.matrix.base – Base classes¶
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class
horton.matrix.base.LinalgFactory(default_nbasis=None)¶ Bases:
objectOptional arguments:
- default_nbasis
- The default basis size when constructing new operators/expansions.
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__init__(default_nbasis=None)¶ Optional arguments:
- default_nbasis
- The default basis size when constructing new operators/expansions.
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create_expansion(nbasis=None)¶
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create_four_index(nbasis=None)¶
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create_one_index(nbasis=None)¶
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create_three_index(nbasis=None)¶
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create_two_index(nbasis=None)¶
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classmethod
from_hdf5(grp)¶ Construct an instance from data previously stored in an h5py.Group.
Arguments:
- grp
- An h5py.Group object.
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set_default_nbasis(nbasis)¶
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to_hdf5(grp)¶ Write a LinalgFactory to an HDF5 group
Argument:
- grp
- A h5py.Group instance to write to.
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class
horton.matrix.base.LinalgObject¶ Bases:
object-
assign(other)¶
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change_basis_signs(signs)¶
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clear()¶
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copy()¶
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classmethod
from_hdf5(grp)¶
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new()¶
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permute_basis(permutation)¶
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randomize()¶
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to_hdf5(grp)¶
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__init__¶ x.__init__(…) initializes x; see help(type(x)) for signature
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class
horton.matrix.base.OneIndex(nbasis)¶ Bases:
horton.matrix.base.NIndexObject-
__init__(nbasis)¶
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assign(other)¶
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change_basis_signs(signs)¶
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clear()¶
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copy(begin=0, end=None)¶
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from_hdf5(grp)¶
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get_element(i)¶
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iadd(other, factor=1)¶
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iscale(factor)¶
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new()¶
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permute_basis(permutation)¶
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randomize()¶
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set_element(i, value)¶
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to_hdf5(grp)¶
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ndim¶ The number of axes in the N-index object.
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shape¶
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class
horton.matrix.base.Expansion(nbasis, nfn=None)¶ Bases:
horton.matrix.base.LinalgObject-
__init__(nbasis, nfn=None)¶
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assign(other)¶
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change_basis_signs(signs)¶
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check_normalization(olp, eps=0.0001)¶
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clear()¶
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copy()¶
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error_eigen(fock, overlap)¶
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from_hdf5(grp)¶
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new()¶
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permute_basis(permutation)¶
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randomize()¶
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to_hdf5(grp)¶
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class
horton.matrix.base.TwoIndex(nbasis)¶ Bases:
horton.matrix.base.NIndexObject-
__init__(nbasis)¶
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assign(other)¶
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change_basis_signs(signs)¶
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clear()¶
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copy(begin0=0, end0=None, begin1=None, end1=None)¶
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from_hdf5(grp)¶
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get_element(i, j)¶
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iadd(other, factor=1)¶
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inner(vec0, vec1)¶
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iscale(factor)¶
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itranspose()¶
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new()¶
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permute_basis(permutation)¶
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randomize()¶
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set_element(i, j, value)¶
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sum()¶
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to_hdf5(grp)¶
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trace()¶
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ndim¶ The number of axes in the N-index object.
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shape¶
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class
horton.matrix.base.ThreeIndex(nbasis)¶ Bases:
horton.matrix.base.NIndexObject-
__init__(nbasis)¶
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assign(other)¶
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change_basis_signs(signs)¶
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clear()¶
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copy(begin0=0, end0=None, begin1=None, end1=None, begin2=None, end2=None)¶
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from_hdf5(grp)¶
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get_element(i, j, k)¶
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iadd(other, factor=1)¶
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iscale(factor)¶
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new()¶
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permute_basis(permutation)¶
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randomize()¶
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set_element(i, j, k, value)¶
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to_hdf5(grp)¶
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ndim¶ The number of axes in the N-index object.
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shape¶
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class
horton.matrix.base.FourIndex(nbasis)¶ Bases:
horton.matrix.base.NIndexObject-
__init__(nbasis)¶
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assign(other)¶
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change_basis_signs(signs)¶
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clear()¶
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copy(begin=0, end=None)¶
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from_hdf5(grp)¶
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get_element(i, j, k, l)¶
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iadd(other, factor=1)¶
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iscale(factor)¶
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new()¶
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permute_basis(permutation)¶
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randomize()¶
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set_element(i, j, k, l, value)¶
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to_hdf5(grp)¶
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ndim¶ The number of axes in the N-index object.
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shape¶
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horton.matrix.base.parse_four_index_transform_exps(exp0, exp1, exp2, exp3, Class)¶ Parse the optional arguments exp1, exp2 and exp3.
Arguments:
- exp0, exp1, exp2, exp3
Four sets of orbitals for the mo transformation. Some may be None but only the following not None combinations are allowed:
(exp0,): maintain eight-fold symmetry (if any)(exp0, exp1): maintain four-fold symmetry (if any)(exp0, exp2): maintain two-fold symmetry (if any)(exp0, exp1, exp2, exp3): break all symmetry
- Class
- The expected class of the exps objects.
Returns: exp0, exp1, exp2, exp3. (All not None)