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


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)

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().