Skip site navigation (1)Skip section navigation (2)

FreeBSD Manual Pages

  
 
  

home | help
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
       Generated automatically by Doxygen for MPQC from	the source code.

Version	2.3.1			Sun Aug	30 2020		   sc::MOIndexSpace(3)

NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author

Want to link to this manual page? Use this URL:
<https://www.freebsd.org/cgi/man.cgi?query=sc_MOIndexSpace&sektion=3&manpath=FreeBSD+12.2-RELEASE+and+Ports>

home | help