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¶