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
bool gbc () const
 Returns whether Generalized Brillouin Condition (GBC) was used in evaluation of the MP2-R12 intermediates.
bool ebc () const
 Returns whether Extended Brillouin Condition (EBC) was used in evaluation of the MP2-R12 intermediates and the MP2-R12 energy.
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 ()
 Computes the first-order R12 wave function and MP2-R12 energy.
double compute_pair_function_aa (int ij, const SCVector3 &r1, const SCVector3 &r2)
 Computes the value of the alpha-alpha pair function ij when electrons 1 and 2 reside at r1 and r2.
double compute_pair_function_ab (int ij, const SCVector3 &r1, const SCVector3 &r2)
 Computes the value of the alpha-beta pair function ij when electrons 1 and 2 reside at r1 and r2.
void compute_pair_function_aa (int ij, const Ref< TwoBodyGrid > &tbgrid)
 Computes values of the alpha-alpha pair function ij on tbgrid.
void compute_pair_function_ab (int ij, const Ref< TwoBodyGrid > &tbgrid)
 Computes values of the alpha-beta pair function ij on tbgrid.
RefSCVector emp2_aa () const
 Returns the vector of MP2 alpha-alpha pair energies.
RefSCVector emp2_ab () const
 Returns the vector of MP2 alpha-beta pair energies.
RefSCVector er12_aa () const
 Returns the vector of R12 corrections to MP2-R12 alpha-alpha pair energies.
RefSCVector er12_ab () const
 Returns the vector of R12 correction to MP2-R12 alpha-beta pair energies.
RefSCVector emp2r12_aa () const
 Returns the vector of MP2-R12 alpha-alpha pair energies.
RefSCVector emp2r12_ab () const
 Returns the vector of MP2-R12 alpha-beta pair energies.
double energy ()
 Returns total MP2-R12 correlation energy.
RefSCMatrix C_aa ()
 Returns the matrix of amplitudes of alpha-alpha r12-multiplied occupied orbital pairs in the first-order pair function.
RefSCMatrix C_ab ()
 Returns the matrix of amplitudes of alpha-beta r12-multiplied occupied orbital pairs in the first-order pair function.
RefSCMatrix T2_aa ()
 Returns the matrix of amplitudes of alpha-alpha virtuals orbital pairs in the first-order pair function.
RefSCMatrix T2_ab ()
 Returns the matrix of amplitudes of alpha-beta virtuals orbital pairs in the first-order pair function.

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 Mon Dec 3 23:23:53 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.