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disable chimet array in pair style smtbq, which was never set anywhere

This commit is contained in:
Axel Kohlmeyer 2019-03-05 00:45:40 -05:00
parent 6ed8fbbd51
commit fa7b5ecfa3
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GPG Key ID: D9B44E93BF0C375A
2 changed files with 3 additions and 9 deletions
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10
src/USER-SMTBQ/pair_smtbq.cpp
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@ -123,7 +123,6 @@ PairSMTBQ::PairSMTBQ(LAMMPS *lmp) : Pair(lmp)
sbcov = NULL; sbcov = NULL;
coord = NULL; coord = NULL;
sbmet = NULL; sbmet = NULL;
chimet = NULL;
ecov = NULL; ecov = NULL;
potmad = NULL; potmad = NULL;
@ -210,7 +209,6 @@ PairSMTBQ::~PairSMTBQ()
memory->destroy(potmad); memory->destroy(potmad);
memory->destroy(potself); memory->destroy(potself);
memory->destroy(potcov); memory->destroy(potcov);
memory->destroy(chimet);
memory->destroy(nvsm); memory->destroy(nvsm);
memory->destroy(vsm);; memory->destroy(vsm);;
@ -875,7 +873,6 @@ void PairSMTBQ::compute(int eflag, int vflag)
memory->destroy(sbcov); memory->destroy(sbcov);
memory->destroy(coord); memory->destroy(coord);
memory->destroy(sbmet); memory->destroy(sbmet);
memory->destroy(chimet);
memory->destroy(flag_QEq); memory->destroy(flag_QEq);
memory->destroy(qf); memory->destroy(qf);
memory->destroy(q1); memory->destroy(q1);
@ -891,7 +888,6 @@ void PairSMTBQ::compute(int eflag, int vflag)
memory->create(sbcov,nmax,"pair:sbcov"); memory->create(sbcov,nmax,"pair:sbcov");
memory->create(coord,nmax,"pair:coord"); memory->create(coord,nmax,"pair:coord");
memory->create(sbmet,nmax,"pair:sbmet"); memory->create(sbmet,nmax,"pair:sbmet");
memory->create(chimet,nmax,"pair:chimet");
memory->create(flag_QEq,nmax,"pair:flag_QEq"); memory->create(flag_QEq,nmax,"pair:flag_QEq");
memory->create(qf,nmax,"pair:qf"); memory->create(qf,nmax,"pair:qf");
memory->create(q1,nmax,"pair:q1"); memory->create(q1,nmax,"pair:q1");
@ -1328,10 +1324,7 @@ void PairSMTBQ::tabqeq()
memory->create(sbcov,nmax,"pair:sbcov"); memory->create(sbcov,nmax,"pair:sbcov");
memory->create(coord,nmax,"pair:coord"); memory->create(coord,nmax,"pair:coord");
memory->create(sbmet,nmax,"pair:sbmet"); memory->create(sbmet,nmax,"pair:sbmet");
memory->create(chimet,nmax,"pair:chimet");
// memory->create(nvsm,nmax,"pair:nvsm");
// memory->create(vsm,nmax,nmax,"pair:vsm");
memory->create(flag_QEq,nmax,"pair:flag_QEq"); memory->create(flag_QEq,nmax,"pair:flag_QEq");
memory->create(qf,nmax,"pair:qf"); memory->create(qf,nmax,"pair:qf");
@ -2681,7 +2674,8 @@ void PairSMTBQ::Charge()
gp = flag_QEq[i]; gp = flag_QEq[i];
qf[i] = 0.0; qf[i] = 0.0;
qf[i] = potself[i]+potmad[i]+potcov[i]+chimet[i] ; // AK: chimet is not set anywhere
qf[i] = potself[i]+potmad[i]+potcov[i]; // +chimet[i];
Transf[gp] += qf[i]; Transf[gp] += qf[i];
} }

2
src/USER-SMTBQ/pair_smtbq.h
View File

@ -90,7 +90,7 @@ protected:
double coordOxBulk,coordOxSurf,ROxSurf,coordOxBB,ROxBB; double coordOxBulk,coordOxSurf,ROxSurf,coordOxBB,ROxBB;
// Covalent interaction // Covalent interaction
double *ecov, *potmad, *potself, *potcov, *chimet; double *ecov, *potmad, *potself, *potcov; //, *chimet;
double **tabsmb,**dtabsmb, **tabsmr, **dtabsmr, *sbcov, *sbmet; double **tabsmb,**dtabsmb, **tabsmr, **dtabsmr, *sbcov, *sbmet;
double ncov; double ncov;