sc::R12EnergyIntermediates Class Reference

The class R12EnergyIntermediates stores all intermediates for F12 calculations and administrates their computation and / or provision. More...

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

Inheritance diagram for sc::R12EnergyIntermediates:

[legend]

List of all members.

Public Types
enum	IntermediateType { V = 0, X = 1, B = 2, A = 3 }
Public Member Functions
	R12EnergyIntermediates (const Ref< R12IntEval > &r12eval, const LinearR12::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)
LinearR12::StandardApproximation	stdapprox () const
bool	V_computed () const
bool	X_computed () const
bool	B_computed () const
bool	A_computed () const
void	V_computed (const bool computed)
void	X_computed (const bool computed)
void	B_computed (const bool computed)
void	A_computed (const bool computed)
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)

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Detailed Description

The class R12EnergyIntermediates stores all intermediates for F12 calculations and administrates their computation and / or provision.

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Member Function Documentation

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.

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

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