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convert to double directly

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This commit is contained in:
Axel Kohlmeyer
2025-06-25 18:50:08 -04:00
parent 03067d0059
commit c1665cd378
1 changed files with 11 additions and 11 deletions
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22
src/KSPACE/pppm_stagger.cpp
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@ -206,7 +206,7 @@ void PPPMStagger::compute(int eflag, int vflag)
MPI_Allreduce(&energy,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
energy = energy_all;
energy *= 0.5*volume/float(nstagger);
energy *= 0.5*volume/double(nstagger);
energy -= g_ewald*qsqsum/MY_PIS +
MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
energy *= qscale;
@ -218,7 +218,7 @@ void PPPMStagger::compute(int eflag, int vflag)
double virial_all[6];
MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
for (i = 0; i < 6; i++)
virial[i] = 0.5*qscale*volume*virial_all[i]/float(nstagger);
virial[i] = 0.5*qscale*volume*virial_all[i]/double(nstagger);
}
// per-atom energy/virial
@ -806,7 +806,7 @@ void PPPMStagger::fieldforce_ik()
// convert E-field to force
const double qfactor = qqrd2e * scale * q[i] / float(nstagger);
const double qfactor = qqrd2e * scale * q[i] / double(nstagger);
f[i][0] += qfactor*ekx;
f[i][1] += qfactor*eky;
if (slabflag != 2) f[i][2] += qfactor*ekz;
@ -877,7 +877,7 @@ void PPPMStagger::fieldforce_ad()
// convert E-field to force and subtract self forces
const double qfactor = qqrd2e * scale / float(nstagger);
const double qfactor = qqrd2e * scale / double(nstagger);
s1 = x[i][0]*hx_inv + stagger;
s2 = x[i][1]*hy_inv + stagger;
@ -952,14 +952,14 @@ void PPPMStagger::fieldforce_peratom()
}
}
if (eflag_atom) eatom[i] += q[i]*u/float(nstagger);
if (eflag_atom) eatom[i] += q[i]*u/double(nstagger);
if (vflag_atom) {
vatom[i][0] += q[i]*v0/float(nstagger);
vatom[i][1] += q[i]*v1/float(nstagger);
vatom[i][2] += q[i]*v2/float(nstagger);
vatom[i][3] += q[i]*v3/float(nstagger);
vatom[i][4] += q[i]*v4/float(nstagger);
vatom[i][5] += q[i]*v5/float(nstagger);
vatom[i][0] += q[i]*v0/double(nstagger);
vatom[i][1] += q[i]*v1/double(nstagger);
vatom[i][2] += q[i]*v2/double(nstagger);
vatom[i][3] += q[i]*v3/double(nstagger);
vatom[i][4] += q[i]*v4/double(nstagger);
vatom[i][5] += q[i]*v5/double(nstagger);
}
}
}