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sc::R12IntEvalInfo Class Reference

Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators. More...

#include <vxb_eval_info.h>

Inheritance diagram for sc::R12IntEvalInfo:

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Collaboration diagram for sc::R12IntEvalInfo:

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List of all members.

Public Types

enum  StoreMethod {
  mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3,
  mem_only = 4
}

Public Member Functions

 R12IntEvalInfo (StateIn &)
 R12IntEvalInfo (MBPT2_R12 *)
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 set_dynamic (bool dynamic)
void set_debug_level (int debug)
void set_ints_method (const StoreMethod method)
void set_ints_file (const char *filename)
void set_memory (size_t nbytes)
MolecularEnergymole () const
Ref< SCFref () const
Ref< Integralintegral () const
Ref< GaussianBasisSetbasis () const
Ref< GaussianBasisSetbasis_aux () const
Ref< SCMatrixKitmatrixkit () const
Ref< MemoryGrpmem () const
Ref< MessageGrpmsg () const
Ref< ThreadGrpthr () const
bool dynamic () const
int debug_level () const
const StoreMethod ints_method () const
char * ints_file () const
const size_t memory () const
const int nocc () const
const int nocc_act () const
const int noso () const
const int nfzc () const
const int nfzv () const
RefSCMatrix scf_vec () const
RefDiagSCMatrix evals () const
int * orbsym () const
void compute_multipole_ints (RefSymmSCMatrix &MX, RefSymmSCMatrix &MY, RefSymmSCMatrix &MZ, RefSymmSCMatrix &MXX, RefSymmSCMatrix &MYY, RefSymmSCMatrix &MZZ)
 Compute dipole and quadrupole moment matrices in active MO basis.

Detailed Description

Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.


Member Function Documentation

void sc::R12IntEvalInfo::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.


The documentation for this class was generated from the following file:
Generated at Sat Dec 18 15:14:56 2004 for MPQC 2.2.3 using the documentation package Doxygen 1.3.7-20040617.