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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:

sc::SavableState sc::DescribedClass sc::RefCount sc::Identity 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< R12IntEvalr12eval () 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.


Detailed Description

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


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.


The documentation for this class was generated from the following file:
Generated at Tue Jan 6 14:24:10 2004 for MPQC 2.2.1 using the documentation package Doxygen 1.3.4.