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

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Version 2.3.1                                    Sun Oct 4 2020                              sc::MP2R12Energy(3)

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

voidsc::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.

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

       #include <mp2r12_energy.h>

       Inherits sc::SavableState.

   PublicMemberFunctionsMP2R12Energy (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
       RefSCDimensiondim_aa () const
       RefSCDimensiondim_ab () const
       RefSCDimensiondim_s () const
       RefSCDimensiondim_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.
       RefSCVectoremp2_aa () const
           Returns the vector of MP2 alpha-alpha pair energies.
       RefSCVectoremp2_ab () const
           Returns the vector of MP2 alpha-beta pair energies.
       RefSCVectorer12_aa () const
           Returns the vector of R12 corrections to MP2-R12 alpha-alpha pair energies.
       RefSCVectorer12_ab () const
           Returns the vector of R12 correction to MP2-R12 alpha-beta pair energies.
       RefSCVectoremp2r12_aa () const
           Returns the vector of MP2-R12 alpha-alpha pair energies.
       RefSCVectoremp2r12_ab () const
           Returns the vector of MP2-R12 alpha-beta pair energies.
       double energy ()
           Returns total MP2-R12 correlation energy.
       RefSCMatrixC_aa ()
           Returns the matrix of amplitudes of alpha-alpha r12-multiplied occupied orbital pairs in the first-
           order pair function.
       RefSCMatrixC_ab ()
           Returns the matrix of amplitudes of alpha-beta r12-multiplied occupied orbital pairs in the first-
           order pair function.
       RefSCMatrixT2_aa ()
           Returns the matrix of amplitudes of alpha-alpha virtuals orbital pairs in the first-order pair
           function.
       RefSCMatrixT2_ab ()
           Returns the matrix of amplitudes of alpha-beta virtuals orbital pairs in the first-order pair
           function.

   AdditionalInheritedMembers