Build Fock matrices using some combination of FockBuilder objects. More...

#include <chemistry/qc/lcao/fockbuild_runtime.h>

Inheritance diagram for sc::FockBuildRuntime:

Public Types
typedef RefSCMatrix	ResultType

typedef Registry< std::string, RefSCMatrix, detail::NonsingletonCreationPolicy >	FockMatrixRegistry

typedef Registry< RefSymmSCMatrix, Ref< OrbitalSpace >, detail::NonsingletonCreationPolicy, RefSymmSCMatrixEqual, RefObjectEqual< OrbitalSpace > >	PSqrtRegistry
	the way I compute exchange matrices is by computing square root of the density (P) this Registry keeps track of P->sqrt(P) mapping

Public Member Functions
	FockBuildRuntime (const Ref< OrbitalSpaceRegistry > &oreg, const Ref< AOSpaceRegistry > &aoreg, const Ref< GaussianBasisSet > &refbasis, const RefSymmSCMatrix &aodensity_alpha, const RefSymmSCMatrix &aodensity_beta, const Ref< Integral > &integral, const RefSCVector &electric_field, Ref< MessageGrp > msg=MessageGrp::get_default_messagegrp(), Ref< ThreadGrp > thr=ThreadGrp::get_default_threadgrp())

	FockBuildRuntime (StateIn &si)

void	save_data_state (StateOut &so)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

void	obsolete ()
	obsoletes this object

bool	exists (const std::string &key) const
	Returns true if the given matrix is available.

ResultType	get (const std::string &key)
	Returns the matrix corresponding to key.

const Ref< Integral > &	integral () const

const Ref< MessageGrp > &	msg () const

const Ref< ThreadGrp > &	thr () const

const Ref< GaussianBasisSet > &	basis () const

const Ref< DensityFittingInfo > &	dfinfo () const

void	dfinfo (const Ref< DensityFittingInfo > &d)

const Ref< OrbitalSpaceRegistry > &	orbital_registry () const

const Ref< FockMatrixRegistry > &	fock_registry () const

const Ref< AOSpaceRegistry > &	ao_registry () const

double	log2_precision () const

void	set_densities (const RefSymmSCMatrix &aodensity_alpha, const RefSymmSCMatrix &aodensity_beta)
	sets AO densities. Unless these are identical to the current densities, density-dependent contents will be cleared.

RefSymmSCMatrix	P () const
	return total density in AO basis

RefSymmSCMatrix	Po () const
	return open-shell density in AO basis

const RefSCVector &	electric_field () const
	returns the uniform electric field (may be a null reference)

void	set_electric_field (const RefSCVector &efield)
	sets uniform electric field.

void	set_log2_precision (double prec)
	Specifies the precision of the computed operator matrices.

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.

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.

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

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.

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

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

virtual void	print (std::ostream &=ExEnv::out0()) const
	Print the object.

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

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.

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
	Return 1 if the object is managed. Otherwise return 0.

Additional Inherited Members
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.

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::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.

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

RefCount &	operator= (const RefCount &)

Detailed Description

Build Fock matrices using some combination of FockBuilder objects.

Member Function Documentation

◆ get()

ResultType sc::FockBuildRuntime::get ( const std::string & key )

Returns the matrix corresponding to key.

key must be in format recognized by ParsedOneBodyIntKey. If this key is not known, the matrix will be computed by an appropriate FockMatrixBuild object.

◆ log2_precision()

double sc::FockBuildRuntime::log2_precision ( ) const

inline

Returns: prec $\log_2(\epsilon)$ , where $\epsilon$ is the abolute numerical precision of the integrals requested from the produced operator matrices

◆ save_data_state()

void sc::FockBuildRuntime::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.

◆ set_electric_field()

void sc::FockBuildRuntime::set_electric_field ( const RefSCVector & efield )

sets uniform electric field.

In presence of electric field the core and total Fock matrices will not be cached (i.e. only field-free Fock matrices and their components are cached; assembly of in-field Fock matrices is done each time)

◆ set_log2_precision()

void sc::FockBuildRuntime::set_log2_precision ( double prec )

Specifies the precision of the computed operator matrices.

The default precision assumed by a newly constructed FockBuildRuntime is -50 ( $2^{-50} \approx 10^{-15}$ ). Using this function to increase the precision may cause some matrices of lower precision to be purged from cache.

Parameters

prec	$\log_2(\epsilon)$ , where $\epsilon$ is the absolute numerical precision of the integrals requested from the produced Fock matrices.

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

src/lib/chemistry/qc/lcao/fockbuild_runtime.h

Public Types

Public Member Functions