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

has_core_occupied_space	Does this object have a core-occupied space (i.e.
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.
map_index_hf_provider	Contains for each orbital space (e.g.
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 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 core-occupied space (i.e. is it ready for core-valence 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