sc::moindexspace(3)
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.
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 symmetryblocked, 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
- Generated automatically by Doxygen for MPQC from the source code.