This is an OrbitalSpace produced from an existing one by getting rid of the blocking. More...

#include <chemistry/qc/wfn/orbitalspace.h>

Inheritance diagram for sc::NonblockedOrbitalSpace:

Public Member Functions
	NonblockedOrbitalSpace (const std::string &id, const std::string &name, const Ref< OrbitalSpace > &orig_space)

	NonblockedOrbitalSpace (StateIn &)

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. More...

Public Member Functions inherited from sc::OrbitalSpace
	OrbitalSpace (StateIn &)

	OrbitalSpace (const OrbitalSpace &)
	Copy constructor.

	OrbitalSpace (const std::string &id, const std::string &name, const RefSCMatrix &full_coefs, const RefDiagSCMatrix &evals, const Ref< GaussianBasisSet > &basis, const Ref< Integral > &integral, const std::vector< unsigned int > &block_offsets, const std::vector< unsigned int > &block_sizes)
	This function constructs an OrbitalSpace from a set of vectors whose coefficients are given by full_coefs. More...

	OrbitalSpace (const std::string &id, const std::string &name, const RefSCMatrix &full_coefs, const Ref< GaussianBasisSet > &basis, const Ref< Integral > &integral, const std::vector< unsigned int > &block_offsets, const std::vector< unsigned int > &block_sizes, const IndexOrder &moorder=symmetry, const RefDiagSCMatrix &evals=0)
	This function constructs an OrbitalSpace from (blocked) space full_coefs. More...

	OrbitalSpace (const std::string &id, const std::string &name, const RefSCMatrix &full_coefs, const Ref< GaussianBasisSet > &basis, const Ref< Integral > &integral, const RefDiagSCMatrix &evals, unsigned int nfzc, unsigned int nfzv, const IndexOrder &moorder=energy)
	This constructor should be used when the OrbitalSpace object is a subspace of a full orbital space. More...

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

	OrbitalSpace (const std::string &id, const std::string &name, const Ref< OrbitalSpace > &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. More...

OrbitalSpace &	operator= (const OrbitalSpace &other)

const std::string &	name () const
	Returns a self-contained expressive label.

const std::string &	id () const
	Returns a short (preferably, one, max 10 character) identifier for the space. More...

const RefSCDimension &	dim () const
	returns the dimension corresponding to this space

const Ref< GaussianBasisSet > &	basis () const
	Returns the AO basis set.

const Ref< Integral > &	integral () const
	Returns the integral factory used to instantiate the coefficient matrix.

const RefSCMatrix &	coefs () const
	Returns the coefficient matrix.

RefSCMatrix	coefs_nb () const
	Returns the coefficient matrix built with a non-blocked kit.

const RefDiagSCMatrix &	evals () const
	Returns the "eigenvalues" matrix.

const std::vector< unsigned int > &	orbsym () const
	Returns the orbital symmetry array.

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

unsigned int	nblocks () const
	Returns the number of blocks.

const std::vector< unsigned int > &	block_sizes () const
	Returns the number of orbitals in each block.

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.

void	print_detail (std::ostream &o=ExEnv::out0()) const
	Prints out this in details (coefficients, etc.)

Public Member Functions inherited from sc::SavableState
SavableState &	operator= (const SavableState &)

void	save_state (StateOut &)
	Save the state of the object as specified by the StateOut object. More...

void	save_object_state (StateOut &)
	This can be used for saving state when the exact type of the object is known for both the save and the restore. More...

virtual void	save_vbase_state (StateOut &)
	Save the virtual bases for the object. More...

Public Member Functions inherited from sc::DescribedClass
	DescribedClass (const DescribedClass &)

DescribedClass &	operator= (const DescribedClass &)

ClassDesc *	class_desc () const MPQC__NOEXCEPT
	This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...

const char *	class_name () const
	Return the name of the object's exact type.

int	class_version () const
	Return the version of the class.

Ref< DescribedClass >	ref ()
	Return this object wrapped up in a Ref smart pointer. More...

Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types. More...

int	lock_ptr () const
	Lock this object.

int	unlock_ptr () const
	Unlock this object.

void	use_locks (bool inVal)
	start and stop using locks on this object

refcount_t	nreference () const
	Return the reference count.

refcount_t	reference ()
	Increment the reference count and return the new count.

refcount_t	dereference ()
	Decrement the reference count and return the new count.

int	managed () const

void	unmanage ()
	Turn off the reference counting mechanism for this object. More...

Additional Inherited Members
Public Types inherited from sc::OrbitalSpace
enum	IndexOrder { symmetry = 0, energy = 1, correlated = 2, general = 3 }
	Describes the ordering of indices. More...

Static Public Member Functions inherited from sc::SavableState
static void	save_state (SavableState *s, StateOut &)

static SavableState *	restore_state (StateIn &si)
	Restores objects saved with save_state. More...

static SavableState *	key_restore_state (StateIn &si, const char *keyword)
	Like restore_state, but keyword is used to override values while restoring.

static SavableState *	dir_restore_state (StateIn &si, const char objectname, const char keyword=0)

Protected Member Functions inherited from sc::OrbitalSpace
	OrbitalSpace ()
	Empty constructor only useful for derived classes – don't forget to call init()

void	init (const std::string &id, const std::string &name, const Ref< GaussianBasisSet > &basis, const Ref< Integral > &integral, const RefSCMatrix &coefs, const RefDiagSCMatrix &evals, const std::vector< unsigned int > &orbsyms, unsigned int nblocks, const std::vector< BlockedOrbital > &indexmap)
	initialize the object by mapping the original space to a space with indexmap

Protected Member Functions inherited from sc::SavableState
	SavableState (const SavableState &)

	SavableState (StateIn &)
	Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. More...

Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)

RefCount &	operator= (const RefCount &)

Detailed Description

This is an OrbitalSpace produced from an existing one by getting rid of the blocking.

The number of blocks in the result space is always one.

Member Function Documentation

◆ save_data_state()

void sc::NonblockedOrbitalSpace::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::OrbitalSpace.

The documentation for this class was generated from the following file:

src/lib/chemistry/qc/wfn/orbitalspace.h

Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ save_data_state()