sc_LocalTBGrad - Man Page

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 Attributes

double * tbgrad

Protected Attributes

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

Additional Inherited Members

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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Info

Thu Jul 21 2022 Version 2.3.1 MPQC