The class R12EnergyIntermediates is the front-end to R12 intermediates. More...

#include <chemistry/qc/mbptr12/mp2r12_energy.h>

Inheritance diagram for sc::R12EnergyIntermediates:

Public Types
enum	IntermediateType { V =0 , X =1 , B =2 , A =3 }

Public Member Functions
	R12EnergyIntermediates (const Ref< R12IntEval > &r12eval, const R12Technology::StandardApproximation stdapp)

	R12EnergyIntermediates (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.

Ref< R12IntEval >	r12eval () const

void	set_r12eval (Ref< R12IntEval > &r12eval)

R12Technology::StandardApproximation	stdapprox () const

bool	V_computed () const

bool	X_computed () const

bool	B_computed () const

bool	A_computed () const

bool	T1_cc_computed () const

bool	T2_cc_computed () const

bool	L1_cc_computed () const

bool	L2_cc_computed () const

bool	Onerdm_cc_computed () const

bool	Onerdm_relax_computed () const

const RefSCMatrix &	get_V (const SpinCase2 &spincase2) const

void	assign_V (const SpinCase2 &spincase2, const RefSCMatrix &V)

const RefSymmSCMatrix &	get_X (const SpinCase2 &spincase2) const

void	assign_X (const SpinCase2 &spincase2, const RefSymmSCMatrix &X)

const RefSymmSCMatrix &	get_B (const SpinCase2 &spincase2) const

void	assign_B (const SpinCase2 &spincase2, const RefSymmSCMatrix &B)

const RefSCMatrix &	get_A (const SpinCase2 &spincase2) const

void	assign_A (const SpinCase2 &spincase2, const RefSCMatrix &A)

const RefSCMatrix &	get_T1_cc (const SpinCase1 &spincase1) const

void	assign_T1_cc (const SpinCase1 &spincase1, const RefSCMatrix &T1_cc)

const Ref< DistArray4 > &	get_T2_cc (const SpinCase2 &spincase2) const

void	assign_T2_cc (const SpinCase2 &spincase2, const Ref< DistArray4 > &T2_cc)

const RefSCMatrix &	get_L1_cc (const SpinCase1 &spincase1) const

void	assign_L1_cc (const SpinCase1 &spincase1, const RefSCMatrix &L1_cc)

const Ref< DistArray4 > &	get_L2_cc (const SpinCase2 &spincase2) const

void	assign_L2_cc (const SpinCase2 &spincase2, const Ref< DistArray4 > &L2_cc)

const RefSCMatrix &	get_1rdm_cc (const SpinCase1 &spincase1) const

void	assign_1rdm_cc (const SpinCase1 &spincase1, const RefSCMatrix &Onerdm_cc)

const RefSCMatrix &	get_1rdm_relax (const SpinCase1 &spincase1) const

void	assign_1rdm_relax (const SpinCase1 &spincase1, const RefSCMatrix &Onerdm_relax)

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

The class R12EnergyIntermediates is the front-end to R12 intermediates.

Member Function Documentation

◆ save_data_state()

void sc::R12EnergyIntermediates::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.

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

src/lib/chemistry/qc/mbptr12/mp2r12_energy.h

Public Types

Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ save_data_state()