3.6.1. horton.matrix.base – Base classes¶
-
class
horton.matrix.base.LinalgFactory(default_nbasis=None)¶ Bases:
objectOptional 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)¶
-
-
class
horton.matrix.base.OneIndex(nbasis)¶ Bases:
horton.matrix.base.NIndexObject-
assign(other)¶
-
change_basis_signs(signs)¶
-
clear()¶
-
copy(begin=0, end=None)¶
-
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-
assign(other)¶
-
change_basis_signs(signs)¶
-
check_normalization(olp, eps=0.0001)¶
-
clear()¶
-
copy()¶
-
error_eigen(fock, overlap)¶
-
from_hdf5(grp)¶
-
new()¶
-
permute_basis(permutation)¶
-
randomize()¶
-
to_hdf5(grp)¶
-
-
class
horton.matrix.base.TwoIndex(nbasis)¶ Bases:
horton.matrix.base.NIndexObject-
assign(other)¶
-
change_basis_signs(signs)¶
-
clear()¶
-
copy(begin0=0, end0=None, begin1=None, end1=None)¶
-
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-
assign(other)¶
-
change_basis_signs(signs)¶
-
clear()¶
-
copy(begin0=0, end0=None, begin1=None, end1=None, begin2=None, end2=None)¶
-
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-
assign(other)¶
-
change_basis_signs(signs)¶
-
clear()¶
-
copy(begin=0, end=None)¶
-
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)