Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators. More...

#include <vxb_eval_info.h>

Inheritance diagram for sc::R12IntEvalInfo:

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Collaboration diagram for sc::R12IntEvalInfo:

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Public Types
enum	StoreMethod { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 }
	Describes the method of storing transformed MO integrals. See MBPT2_R12.

Public Member Functions
	R12IntEvalInfo (StateIn &)

	R12IntEvalInfo (MBPT2_R12 *)
	Constructs an R12IntEvalInfo object using data from the MBPT2_R12 object.

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...

void	set_dynamic (bool dynamic)
	Sets whether to use dynamic load balancing in parallel MO transformations. More...

void	set_print_percent (double print_percent)
	Sets how frequently updates of progress are printed out. Default is 10%.

void	set_debug_level (int debug)
	Set debug level. Default is 0.

void	set_ints_method (const StoreMethod method)
	Sets the method of storing transformed MO integrals. More...

void	set_ints_file (const std::string &filename)
	Sets name of the file used to store transformed integrals. More...

void	set_memory (const size_t nbytes)
	Sets the amount of memory to use for the calculation. More...

void	set_absmethod (LinearR12::ABSMethod abs_method)
	Sets the ABS approach to be used (ABS or CABS). More...

Wavefunction *	wfn () const

Ref< SCF >	ref () const

Ref< Integral >	integral () const

Ref< GaussianBasisSet >	basis () const
	Returns the orbital basis set (OBS) object.

Ref< GaussianBasisSet >	basis_vir () const
	Returns the virtuals basis set (VBS) object.

Ref< GaussianBasisSet >	basis_ri () const
	Returns the resolution-of-the-identity basis set (RIBS) object.

Ref< SCMatrixKit >	matrixkit () const

Ref< MemoryGrp >	mem () const

Ref< MessageGrp >	msg () const

Ref< ThreadGrp >	thr () const

bool	dynamic () const

double	print_percent () const

int	debug_level () const

const StoreMethod	ints_method () const

const std::string &	ints_file () const

const size_t	memory () const

const int	nocc () const

const int	nocc_act () const

const int	nfzc () const

const int	nvir () const

const int	nvir_act () const

const int	nfzv () const

LinearR12::ABSMethod	abs_method () const

Ref< MOIndexSpace >	mo_space () const
	Returns the MOIndexSpace object for symmetry-blocked MOs in OBS.

Ref< MOIndexSpace >	obs_space () const
	Returns the MOIndexSpace object for energy-sorted MOs in OBS.

Ref< MOIndexSpace >	act_occ_space () const
	Returns the MOIndexSpace object for the active occupied MOs.

Ref< MOIndexSpace >	act_vir_space () const
	Returns the MOIndexSpace object for the active unoccupied MOs.

Ref< MOIndexSpace >	occ_space () const
	Returns the MOIndexSpace object for all occupied MOs sorted by energy.

Ref< MOIndexSpace >	occ_space_symblk () const
	Returns the MOIndexSpace object for all occupied MOs symmetry-blocked.

Ref< MOIndexSpace >	vir_space () const
	Returns the MOIndexSpace object for all unoccupied MOs ordered by energy.

Ref< MOIndexSpace >	vir_space_symblk () const
	Returns the MOIndexSpace object for all unoccupied MOs ordered by symmetry.

Ref< MOIndexSpace >	abs_space () const
	Returns the MOIndexSpace object for ABS.

Ref< MOIndexSpace >	ribs_space () const
	Returns the MOIndexSpace object for RI-BS.

Ref< MOIntsTransformFactory >	tfactory () const
	Returns the MOIntsTransformFactory object.

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 throw ()
	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.

Public Member Functions inherited from sc::RefCount
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...

int	managed () const
	Return 1 if the object is managed. Otherwise return 0.

Public Member Functions inherited from sc::Identity
Identifier	identifier ()
	Return the Identifier for this argument. More...

Static Public Member Functions
static Ref< MOIndexSpace >	orthog_comp (const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, const std::string &name, double lindep_tol)
	Compute subspace of space2 which is orthogonal complement to space1.

static Ref< MOIndexSpace >	orthogonalize (const std::string &name, const Ref< GaussianBasisSet > &bs, const Ref< Integral > &integral, OverlapOrthog::OrthogMethod orthog_method, double lindep_tol, int &nlindep)
	Compute span of bs and create corresponding mospace referred to by name. More...

static Ref< MOIndexSpace >	gen_project (const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, const std::string &name, double lindep_tol)
	Project space1 on space2. More...

static void	compute_overlap_ints (const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, RefSCMatrix &S)
	Compute overlap matrices in the basis of space1 and space2.

static void	compute_multipole_ints (const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, RefSCMatrix &MX, RefSCMatrix &MY, RefSCMatrix &MZ, RefSCMatrix &MXX, RefSCMatrix &MYY, RefSCMatrix &MZZ)
	Compute electric dipole and quadrupole moment matrices in the basis of space1 and space2.

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)

Additional Inherited Members
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

Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.

Member Function Documentation

◆ gen_project()

static Ref<MOIndexSpace> sc::R12IntEvalInfo::gen_project	(	const Ref< MOIndexSpace > &	space1,
		const Ref< MOIndexSpace > &	space2,
		const std::string &	name,
		double	lindep_tol
	)

static

Project space1 on space2.

This routine computes X2 such that C1.S12.X2 = I, where I is identity matrix and X2 spans subspace of space2. X2 is returned.

◆ orthogonalize()

static Ref<MOIndexSpace> sc::R12IntEvalInfo::orthogonalize	(	const std::string &	name,
		const Ref< GaussianBasisSet > &	bs,
		const Ref< Integral > &	integral,
		OverlapOrthog::OrthogMethod	orthog_method,
		double	lindep_tol,
		int &	nlindep
	)

static

Compute span of bs and create corresponding mospace referred to by name.

Number linear dependencies is returned in nlindep

◆ save_data_state()

void sc::R12IntEvalInfo::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_absmethod()

void sc::R12IntEvalInfo::set_absmethod ( LinearR12::ABSMethod abs_method )

Sets the ABS approach to be used (ABS or CABS).

Default depends on how the object was constructed.

◆ set_dynamic()

void sc::R12IntEvalInfo::set_dynamic ( bool dynamic )

inline

Sets whether to use dynamic load balancing in parallel MO transformations.

Default is no

◆ set_ints_file()

void sc::R12IntEvalInfo::set_ints_file ( const std::string & filename )

inline

Sets name of the file used to store transformed integrals.

Default depends on how the object was constructed.

◆ set_ints_method()

void sc::R12IntEvalInfo::set_ints_method ( const StoreMethod method )

inline

Sets the method of storing transformed MO integrals.

Default depends on how the object was constructed.

◆ set_memory()

void sc::R12IntEvalInfo::set_memory ( const size_t nbytes )

Sets the amount of memory to use for the calculation.

Default is determined by DEFAULT_SC_MEMORY.

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

vxb_eval_info.h

Public Types

Public Member Functions

Static Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ gen_project()

◆ orthogonalize()

◆ save_data_state()

◆ set_absmethod()

◆ set_dynamic()

◆ set_ints_file()

◆ set_ints_method()

◆ set_memory()