MoSpaces

class libadcc.MoSpaces(self: libadcc.MoSpaces, arg0: libadcc.HartreeFockSolution_i, arg1: libadcc.AdcMemory, arg2: List[int], arg3: List[int], arg4: List[int]) → None

Bases: pybind11_builtins.pybind11_object

Construct an MoSpaces object from a HartreeFockSolution_i, a pointer to an AdcMemory object.

adcmem_ptr ADC memory keep-alive object to be used in all Tensors: constructed using this MoSpaces object.
core_orbitals List of orbitals indices (in the full fock space, original: ordering of the hf object), which defines the orbitals to be put into the core space, if any. The same number of alpha and beta orbitals should be selected. These will be forcibly occupied.
frozen_core_orbitals: List of orbital indices, which define the frozen core, i.e. those occupied orbitals, which do not take part in the ADC calculation. The same number of alpha and beta orbitals has to be selected.
frozen_virtuals List of orbital indices, which the frozen virtuals,: i.e. those virtual orbitals, which do not take part in the ADC calculation. The same number of alpha and beta orbitals has to be selected.

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)?

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_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