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This commit is contained in:
Trung Nguyen
2023-11-09 10:13:23 -06:00
parent 9807316e7c
commit 64fa32cf1e
2 changed files with 1 additions and 7 deletions
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2
src/AMOEBA/amoeba_multipole.cpp
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@ -1036,7 +1036,7 @@ double PairAmoeba::final_accuracy_mpole()
double lpr = sqrt(lprx*lprx + lpry*lpry + lprz*lprz) / sqrt(3.0);
double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd_slab);
double spr = 2.0 *q2_over_sqrt * exp(-aeewald*aeewald*cutoff*cutoff);
double tpr = 0; //estimate_table_accuracy(q2_over_sqrt,spr);
double tpr = 0;
double estimated_accuracy = sqrt(lpr*lpr + spr*spr + tpr*tpr);
two_charge_force = force->qqr2e *

6
src/AMOEBA/pair_amoeba.cpp
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@ -347,8 +347,6 @@ void PairAmoeba::compute(int eflag, int vflag)
}
}
// first_flag_compute = 0;
// -------------------------------------------------------------------
// end of one-time initializations
// -------------------------------------------------------------------
@ -984,10 +982,6 @@ void PairAmoeba::init_style()
for (int i = 0; i < nlocal; i++) pval[i] = 0.0;
}
// output FF settings to screen and logfile:
// delay until rpole are available for RMS force accuracy estimate
//if (first_flag && (comm->me == 0)) print_settings();
// all done with one-time initializations
first_flag = 0;