sc::MP2R12Energy Class Reference

Class MP2R12Energy is the object that computes and maintains MP2-R12 energies. More...

#include <mp2r12_energy.h>

Inheritance diagram for sc::MP2R12Energy:

[legend]Collaboration diagram for sc::MP2R12Energy:

[legend]List of all members.

Public Member Functions
	MP2R12Energy (StateIn &)
	MP2R12Energy (Ref< R12IntEval > &r12eval, LinearR12::StandardApproximation stdapp, int debug)
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.
void	obsolete ()
void	print (std::ostream &o=ExEnv::out0()) const
	Print the object.
void	print_pair_energies (bool spinadapted, std::ostream &so=ExEnv::out0())
Ref< R12IntEval >	r12eval () const
LinearR12::StandardApproximation	stdapp () const
void	set_debug (int debug)
int	get_debug () const
RefSCDimension	dim_aa () const
RefSCDimension	dim_ab () const
RefSCDimension	dim_s () const
RefSCDimension	dim_t () const
void	compute ()
RefSCVector	emp2_aa () const
RefSCVector	emp2_ab () const
RefSCVector	er12_aa () const
RefSCVector	er12_ab () const
RefSCVector	emp2r12_aa () const
RefSCVector	emp2r12_ab () const
double	energy ()
	Total MP2-R12 correlation energy.

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Detailed Description

Class MP2R12Energy is the object that computes and maintains MP2-R12 energies.

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Member Function Documentation

void sc::MP2R12Energy::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:

• mp2r12_energy.h

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