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.

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.