NAME

       sc::MOIndexSpace - Class MOIndexSpace describes a range of molecular orbitals or similar
       objects that are linear combinations of basis functions (e.g.

SYNOPSIS

       #include <moindexspace.h>

       Inherits sc::SavableState.

   Public Types
       enum IndexOrder { symmetry = 0, energy = 1, undefined = 2 }
           Describes the ordering of indices.

   Public Member Functions
       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.

   Additional Inherited Members

Detailed Description

       Class MOIndexSpace describes a range of molecular orbitals or similar objects that are
       linear combinations of basis functions (e.g.

       atomic orbitals). In general, such sets are subspaces of a full space of orbitals
       supported by the given basis. Orbitals can be symmetry-blocked, ordered by energy, etc.
       Examples of sets that can be described using MOIndexSpace are occupied MOs and virtual
       MOs.

Constructor & Destructor Documentation

   sc::MOIndexSpace::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. 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

   sc::MOIndexSpace::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. 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.

   sc::MOIndexSpace::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.
       The orbitals will be symmetry-blocked.

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

Member Function Documentation

   void sc::MOIndexSpace::save_data_state (StateOut &) [virtual]
       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.

Author

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