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| 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.
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| TBGrad (T &t, double ex=1.0) |
void | set_scale (double &coulombscale, double &exchangescale, int i, int j, int k, int l) const |
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static void * | run_Thread_run (void *thread) |
◆ run()
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::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().
The documentation for this class was generated from the following file: