Symmetry¶

class
libadcc.
Symmetry
¶ Bases:
pybind11_builtins.pybind11_object
Container for Tensor symmetry information
Attributes Summary
empty
Is the symmetry empty (i.e. irreps_allowed
The list of irreducible representations, for which the tensor shall be nonzero. mospaces
Return the MoSpaces object supplied on initialisation ndim
Return the number of dimensions. permutations
The list of index permutations, which do not change the tensor. shape
Return the shape of tensors constructed from this symmetry. space
Return the space supplied on initialisation. spin_block_maps
A list of tuples of the form (“aaaa”, “bbbb”, 1.0), i.e. spin_blocks_forbidden
List of spinblocks, which are marked forbidden (i.e. Methods Summary
clear
(self)Clear the symmetry. describe
(self)Return a descriptive string. Attributes Documentation

empty
¶ Is the symmetry empty (i.e. noy symmetry setup)

irreps_allowed
¶ The list of irreducible representations, for which the tensor shall be nonzero. If this is not set, i.e. an empty list, all irreps will be allowed.

mospaces
¶ Return the MoSpaces object supplied on initialisation

ndim
¶ Return the number of dimensions.

permutations
¶ The list of index permutations, which do not change the tensor. A minus may be used to indicate antisymmetric permutations with respect to the first (reference) permutation.
For example the list [“ij”, “ji”] defines a symmetric matrix and [“ijkl”, “jikl”, “ijlk”, “klij”] the symmetry of the ERI tensor. Not all permutations need to be given to fully describe the symmetry. Beware that the check for errors and conflicts is only rudimentary at the moment.

shape
¶ Return the shape of tensors constructed from this symmetry.

space
¶ Return the space supplied on initialisation.

spin_block_maps
¶ A list of tuples of the form (“aaaa”, “bbbb”, 1.0), i.e. two spin blocks followed by a factor. This maps the second onto the first with a factor of 1.0 between them.

spin_blocks_forbidden
¶ List of spinblocks, which are marked forbidden (i.e. enforce them to stay zero). Blocks are given as a string in the letters ‘a’ and ‘b’, e.g. [“aaba”, “abba”]
Methods Documentation

clear
(self: libadcc.Symmetry) → None¶ Clear the symmetry.

describe
(self: libadcc.Symmetry) → str¶ Return a descriptive string.
