MoSpaces¶

class
libadcc.
MoSpaces
¶ Bases:
pybind11_builtins.pybind11_object
Class setting up the molecular orbital index spaces and subspaces and exposing information about them. Python binding to
libadcc::MoSpaces
.Attributes Summary
Does this object have a coreoccupied space (i.e.
Return the totally symmetric irreducible representation.
The irreducible representations in the point group to which this class has been set up.
Contains for each orbital space the mapping from each block used inside the space to the irreducible representation it correspond to.
Contains for each orbital space the mapping from each block used inside the space to the spin it correspond to (‘a’ is alpha and ‘b’ is beta)
Contains for each orbital space the indices at which a new tensor block starts.
Contains for each orbital space (e.g.
The name of the point group for which the data in this class has been set up.
Are the orbitals resulting from a restricted SCF calculation, such that alpha and beta electron share the same spatial part.
The list of all orbital subspaces known to this object.
The list of occupied orbital subspaces known to this object.
The list of virtual orbital subspaces known to this object.
Methods Summary
n_orbs
(self, arg0)The number of orbitals in a particular orbital subspace
n_orbs_alpha
(self, arg0)The number of alpha orbitals in a particular orbital subspace
n_orbs_beta
(self, arg0)The number of beta orbitals in a particular orbital subspace
Attributes Documentation

has_core_occupied_space
¶ Does this object have a coreoccupied space (i.e. is it ready for corevalence separation)?

irrep_totsym
¶ Return the totally symmetric irreducible representation.

irreps
¶ The irreducible representations in the point group to which this class has been set up.

map_block_irrep
¶ Contains for each orbital space the mapping from each block used inside the space to the irreducible representation it correspond to.

map_block_spin
¶ Contains for each orbital space the mapping from each block used inside the space to the spin it correspond to (‘a’ is alpha and ‘b’ is beta)

map_block_start
¶ Contains for each orbital space the indices at which a new tensor block starts. Thus this list contains at least on index, namely 0.

map_index_hf_provider
¶ Contains for each orbital space (e.g. f, o1) a mapping from the indices used inside the respective space to the molecular orbital index convention used in the host program, i.e. to the ordering in which the molecular orbitals have been exposed in the HartreeFockSolution_i object passed on class construction.

point_group
¶ The name of the point group for which the data in this class has been set up.

restricted
¶ Are the orbitals resulting from a restricted SCF calculation, such that alpha and beta electron share the same spatial part.

subspaces
¶ The list of all orbital subspaces known to this object.

subspaces_occupied
¶ The list of occupied orbital subspaces known to this object.

subspaces_virtual
¶ The list of virtual orbital subspaces known to this object.
Methods Documentation

n_orbs
(self: libadcc.MoSpaces, arg0: str) → int¶ The number of orbitals in a particular orbital subspace

n_orbs_alpha
(self: libadcc.MoSpaces, arg0: str) → int¶ The number of alpha orbitals in a particular orbital subspace

n_orbs_beta
(self: libadcc.MoSpaces, arg0: str) → int¶ The number of beta orbitals in a particular orbital subspace
