plucky (3) sc_LocalTBGrad.3.gz

NAME

       sc::LocalTBGrad< T >

SYNOPSIS

       Inherits sc::TBGrad< T >.

   Public Member Functions
       LocalTBGrad (T &t, const Ref< TwoBodyDerivInt > &tbdi, const Ref< PetiteList > &pl, const
           Ref< GaussianBasisSet > &bs, const Ref< MessageGrp > &g, double *tbg, double pm,
           double a, int nt=1, int tn=0, double exchange_fraction=1.0)
       void run ()
           This is called with the Thread is run from a ThreadGrp.

       Public Member Functions inherited from sc::TBGrad< T >
       TBGrad (T &t, double ex=1.0)
       void set_scale (double &coulombscale, double &exchangescale, int i, int j, int k, int l)
           const

   Public Attributes
       double * tbgrad

   Protected Attributes
       MessageGrp * grp_
       TwoBodyDerivInt * tbi_
       GaussianBasisSet * gbs_
       PetiteList * rpl_
       Molecule * mol_
       double pmax_
       double accuracy_
       int threadno_
       int nthread_

       Protected Attributes inherited from sc::TBGrad< T >
       T & contribution
       double exchange_fraction

   Additional Inherited Members
       Static Public Member Functions inherited from sc::Thread
       static void * run_Thread_run (void *thread)

Member Function Documentation

   template<class T > void sc::LocalTBGrad< T >::run () [inline],  [virtual]
       This is called with the Thread is run from a ThreadGrp.

       Implements sc::Thread.

       References sc::DerivCenters::atom(), sc::TwoBodyDerivInt::buffer(),
       sc::TwoBodyDerivInt::compute_shell(), sc::TwoBodyDerivInt::log2_shell_bound(),
       sc::MessageGrp::me(), sc::MessageGrp::n(), sc::DerivCenters::n(), sc::Molecule::natom(),
       sc::GaussianBasisSet::nshell(), sc::DerivCenters::omitted_atom(),
       sc::CharacterTable::order(), sc::Molecule::point_group(),
       sc::GaussianBasisSet::shell_to_function(), and sc::CharacterTable::symm_operation().

Author

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