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sc::MP2R12Energy(3)                  MPQC                  sc::MP2R12Energy(3)

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

SYNOPSIS
       #include <mp2r12_energy.h>

       Inherits sc::SavableState.

   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
       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.

   Additional Inherited Members

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.

Author
       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                   Fri Feb 19 2016            sc::MP2R12Energy(3)