graph2mat.AtomicTableWithEdges
- class graph2mat.AtomicTableWithEdges(atoms: Sequence[Atom])[source]
Bases:
BasisTableWithEdges
Variant of
BasisTableWithEdges
for the case in which points are atoms.This class mostly just adds a few aliases to the methods of
BasisTableWithEdges
by replacing “point” to “atom” in the method names. It also provides some methods to create a table from atomic basis.See also
BasisTableWithEdges
The class that actually does the work.
Methods
atom_block_pointer
(atom_types)atom_type_to_edge_type
(atom_type)from_basis_dir
(basis_dir[, basis_ext, ...])Generates a table from a directory containing basis files.
from_basis_glob
(basis_glob[, no_basis_atoms])Generates a table from basis files that match a glob pattern.
Attributes
basis
basis_convention
types
point_matrix
edge_type
R
basis_size
point_block_shape
point_block_size
edge_block_shape
edge_block_size
edge_type_to_point_types
change_of_basis
change_of_basis_inv
- property atom_block_shape
- property atom_block_size
- property atomic_DM
- classmethod from_basis_dir(basis_dir: str, basis_ext: str = 'ion.xml', no_basis_atoms: dict | None = None) AtomicTableWithEdges [source]
Generates a table from a directory containing basis files.
- Parameters:
basis_dir – The directory containing the basis files.
basis_ext – The extension of the basis files.
- classmethod from_basis_glob(basis_glob: str | Generator, no_basis_atoms: dict | None = None) AtomicTableWithEdges [source]
Generates a table from basis files that match a glob pattern.
- Parameters:
basis_glob – The glob pattern to match the basis files.
- property zs