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.
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.