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

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