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. More...

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. More...

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. More...

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

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.

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

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
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::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

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