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avoid division by zero also for ewald/disp

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This commit is contained in:
Axel Kohlmeyer
2017-04-21 17:27:08 -04:00
parent 8f14511831
commit 197ce4580b
1 changed files with 4 additions and 3 deletions
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7
src/KSPACE/ewald_disp.cpp
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@ -138,13 +138,14 @@ void EwaldDisp::init()
nsums += n[k];
}
if (!gewaldflag) g_ewald = 0.0;
if (!gewaldflag) g_ewald = g_ewald_6 = 1.0;
pair->init(); // so B is defined
init_coeffs();
init_coeff_sums();
if (function[0]) qsum_qsq();
else qsqsum = qsum = 0.0;
natoms_original = atom->natoms;
if (!gewaldflag) g_ewald = g_ewald_6 = 0.0;
// turn off coulombic if no charge
@ -218,8 +219,8 @@ void EwaldDisp::init()
}
if (!comm->me) {
if (screen) fprintf(screen, " G vector = %g\n", g_ewald);
if (logfile) fprintf(logfile, " G vector = %g\n", g_ewald);
if (screen) fprintf(screen, " G vector = %g, accuracy = %g\n", g_ewald,accuracy);
if (logfile) fprintf(logfile, " G vector = %g accuracy = %g\n", g_ewald,accuracy);
}
g_ewald_6 = g_ewald;