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Did some cleanup

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This commit is contained in:
Trung Nguyen
2022-12-24 15:25:04 -06:00
parent 60b9bfd217
commit f091233d7d
2 changed files with 5 additions and 6 deletions
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9
src/DIELECTRIC/fix_polarize_bem_gmres.cpp
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@ -447,15 +447,14 @@ void FixPolarizeBEMGMRES::compute_induced_charges()
// compute the total induced charges of the interface particles
// for interface particles: set the charge to be the sum of unscaled (free) charges and induced charges
printf("after convergence\n");
double tmp = 0;
for (int i = 0; i < nlocal; i++) {
if (!(mask[i] & groupbit)) continue;
//printf("q = %f %f\n", q[i], q_scaled[i]);
double q_bound = q_scaled[i] - q[i];
tmp += q_bound;
q[i] = q_scaled[i];
q[i] = q_scaled[i];
}
if (first) first = 0;
@ -469,7 +468,7 @@ void FixPolarizeBEMGMRES::compute_induced_charges()
for (int i = 0; i < nlocal; i++) {
if (!(mask[i] & groupbit)) continue;
//q[i] -= qboundave;
q[i] -= qboundave;
}
}

2
src/DIELECTRIC/fix_polarize_bem_icc.cpp
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@ -382,7 +382,7 @@ void FixPolarizeBEMICC::compute_induced_charges()
for (int i = 0; i < nlocal; i++) {
if (!(mask[i] & groupbit)) continue;
// q[i] -= qboundave;
q[i] -= qboundave;
}
}