sc::LocalTBGrad< T >(3) MPQC sc::LocalTBGrad< T >(3) NAME sc::LocalTBGrad< T > SYNOPSIS Inherits sc::TBGrad< T >. Public Member Functions LocalTBGrad (T &t, const Ref< TwoBodyDerivInt > &tbdi, const Ref< Pe- titeList > &pl, const Ref< GaussianBasisSet > &bs, const Ref< Message- Grp > &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 virtual void run ()=0 This is called with the Thread is run from a ThreadGrp. 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::TwoBodyDeriv- Int::log2_shell_bound(), sc::MessageGrp::me(), sc::MessageGrp::n(), sc::De- rivCenters::n(), sc::Molecule::natom(), sc::GaussianBasisSet::nshell(), sc::DerivCenters::omitted_atom(), sc::CharacterTable::order(), sc::Mole- cule::point_group(), sc::GaussianBasisSet::shell_to_function(), and sc::CharacterTable::symm_operation(). Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Thu Sep 3 2026 sc::LocalTBGrad< T >(3)
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