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sc::MOIndexSpace(3) MPQC 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.
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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Version 2.3.1 Fri Feb 19 2016 sc::MOIndexSpace(3)