enum IndexOrder { symmetry = 0, energy = 1, undefined = 2 }

Describes the ordering of indices.

MOIndexSpace (StateIn &)

MOIndexSpace (std::string name, const RefSCMatrix &full_coefs, const Ref< GaussianBasisSet > basis, const Ref< Integral > &integral, const vector< int > &offsets, const vector< int > &nmopi, IndexOrder moorder=symmetry, const RefDiagSCMatrix &evals=0)

This function constructs an MOIndexSpace from (blocked) space full_coefs. MOIndexSpace (std::string name, const RefSCMatrix &full_coefs, const Ref< GaussianBasisSet > basis, const Ref< Integral > &integral, const RefDiagSCMatrix &evals, int nfzc, int nfzv, IndexOrder moorder=energy)

This constructor should be used when the MOIndexSpace object is a subspace of a full orbital space. MOIndexSpace (std::string name, const RefSCMatrix &full_coefs, const Ref< GaussianBasisSet > basis, const Ref< Integral > &integral)

This constructor should be used when the MOIndexSpace object is the full orbital space. MOIndexSpace (std::string name, const Ref< MOIndexSpace > &orig_space, const RefSCMatrix &new_coefs, const Ref< GaussianBasisSet > &new_basis)

This constructor is a true hack introduced because I have no idea how to construct what I need. void save_data_state (StateOut &)

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. const std::string name () const

Returns the name of this MOIndexSpace. const Ref< GaussianBasisSet > basis () const

Returns the AO basis set. Ref< Integral > integral () const

Returns the integral factory used to instantiate the coefficient matrix. const RefSCMatrix coefs () const

Returns the coefficient matrix. const RefDiagSCMatrix evals () const

Returns the 'eigenvalues' matrix. vector< int > mosym () const

Returns the orbital symmetry array. IndexOrder moorder () const

Returns the order of the orbitals. int rank () const

Returns the rank of the space. int full_rank () const

Returns the rank of the full space. int nblocks () const

Returns the number of blocks. vector< int > nmo () const

Returns the number of orbitals in each block. vector< int > offsets () const

Returns the full-space index of the first orbital in each block. int to_full_space (const int i) const

Returns the full-space index. size_t memory_in_use () const

Returns how much 'significant' (i.e. O^2) memory this object uses. void print (std::ostream &o=ExEnv::out0()) const

Prints out this. void print_summary (std::ostream &os) const

Produces a short summary.

This function constructs an MOIndexSpace from (blocked) space full_coefs.

Block i will contain vectors [ offsets[i], offsets[i]+nmopi[i]-1 ] . By default, the space maintains the same blocked structure and the same order within blocks as the original space (moorder=symmetry). If moorder=energy and eigenvalues evals are provided, then all vectors will be put in one block and sorted according to ascending evals.

Parameters: name -- the name of this MOIndexSpace

full_coefs -- symmetry-blocked transformation coefficient matrix (AO by MO) for the full space

basis -- basis set

integral -- integral factory

offsets -- block offsets

nmopi -- new block sizes

moorder -- specifies new ordering of vectors

evals -- used to sort the vectors

This constructor should be used when the MOIndexSpace object is a subspace of a full orbital space.

Similarly to the previous constructor, it constructs an MOIndexSpace object using a symmetry-blocked transformation coefficient matrix (AO by MO) for the full space, basis set, 'eigenvalues' and the number of orbitals with lowest (nfzc) and highest (nfzv) eigenvalues to be dropped. The orbitals in the constructed space are ordered by energy.

This constructor should be used when the MOIndexSpace object is the full orbital space.

The orbitals will be symmetry-blocked.

This constructor is a true hack introduced because I have no idea how to construct what I need.

It will copy orig_space but replace it's coefs with new_coefs, and its basis with new_basis.

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

This must be implemented by the derived class if the class has data.

Reimplemented from sc::SavableState.