| sc::LocalTBGrad< T >(3) | MPQC | sc::LocalTBGrad< T >(3) |
sc::LocalTBGrad< T >
Inherits sc::TBGrad< T >.
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.
double * tbgrad
MessageGrp * grp_
TwoBodyDerivInt * tbi_
GaussianBasisSet * gbs_
PetiteList * rpl_
Molecule * mol_
double pmax_
double accuracy_
int threadno_
int nthread_
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| Sun Oct 4 2020 | Version 2.3.1 |