man sc::MP2R12Energy (3): 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