3.6.1. horton.matrix.base – Base classes

class horton.matrix.base.LinalgFactory(default_nbasis=None)

Bases: object

Optional arguments:

default_nbasis

The default basis size when constructing new operators/expansions.

__init__(default_nbasis=None)

Optional arguments:

default_nbasis

The default basis size when constructing new operators/expansions.

create_expansion(nbasis=None)

create_four_index(nbasis=None)

create_one_index(nbasis=None)

create_three_index(nbasis=None)

create_two_index(nbasis=None)

classmethod from_hdf5(grp)

Construct an instance from data previously stored in an h5py.Group.

Arguments:

grp

An h5py.Group object.

set_default_nbasis(nbasis)

to_hdf5(grp)

Write a LinalgFactory to an HDF5 group

Argument:

grp

A h5py.Group instance to write to.

class horton.matrix.base.LinalgObject

Bases: object

assign(other)

change_basis_signs(signs)

clear()

copy()

classmethod from_hdf5(grp)

new()

permute_basis(permutation)

randomize()

to_hdf5(grp)

__init__

x.__init__(…) initializes x; see help(type(x)) for signature

class horton.matrix.base.OneIndex(nbasis)

Bases: horton.matrix.base.NIndexObject

__init__(nbasis)

x.__init__(…) initializes x; see help(type(x)) for signature

assign(other)

change_basis_signs(signs)

clear()

copy(begin=0, end=None)

classmethod from_hdf5(grp)

get_element(i)

iadd(other, factor=1)

iscale(factor)

new()

permute_basis(permutation)

randomize()

set_element(i, value)

to_hdf5(grp)

ndim

The number of axes in the N-index object.

shape

class horton.matrix.base.Expansion(nbasis, nfn=None)

Bases: horton.matrix.base.LinalgObject

__init__(nbasis, nfn=None)

x.__init__(…) initializes x; see help(type(x)) for signature

assign(other)

change_basis_signs(signs)

check_normalization(olp, eps=0.0001)

clear()

copy()

error_eigen(fock, overlap)

classmethod from_hdf5(grp)

new()

permute_basis(permutation)

randomize()

to_hdf5(grp)

class horton.matrix.base.TwoIndex(nbasis)

Bases: horton.matrix.base.NIndexObject

__init__(nbasis)

x.__init__(…) initializes x; see help(type(x)) for signature

assign(other)

change_basis_signs(signs)

clear()

copy(begin0=0, end0=None, begin1=None, end1=None)

classmethod from_hdf5(grp)

get_element(i, j)

iadd(other, factor=1)

inner(vec0, vec1)

iscale(factor)

itranspose()

new()

permute_basis(permutation)

randomize()

set_element(i, j, value)

sum()

to_hdf5(grp)

trace()

ndim

The number of axes in the N-index object.

shape

class horton.matrix.base.ThreeIndex(nbasis)

Bases: horton.matrix.base.NIndexObject

__init__(nbasis)

x.__init__(…) initializes x; see help(type(x)) for signature

assign(other)

change_basis_signs(signs)

clear()

copy(begin0=0, end0=None, begin1=None, end1=None, begin2=None, end2=None)

classmethod from_hdf5(grp)

get_element(i, j, k)

iadd(other, factor=1)

iscale(factor)

new()

permute_basis(permutation)

randomize()

set_element(i, j, k, value)

to_hdf5(grp)

ndim

The number of axes in the N-index object.

shape

class horton.matrix.base.FourIndex(nbasis)

Bases: horton.matrix.base.NIndexObject

__init__(nbasis)

x.__init__(…) initializes x; see help(type(x)) for signature

assign(other)

change_basis_signs(signs)

clear()

copy(begin=0, end=None)

classmethod from_hdf5(grp)

get_element(i, j, k, l)

iadd(other, factor=1)

iscale(factor)

new()

permute_basis(permutation)

randomize()

set_element(i, j, k, l, value)

to_hdf5(grp)

ndim

The number of axes in the N-index object.

shape

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)