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With the creation of pppm/old, we no longer need PPPM::diffpr and we can change the name of PPPM::rms to make it more meaningful and require fewer variables be passed to it. Minor clean-up.

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8549 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
pscrozi
2012-08-06 23:25:51 +00:00
parent fe659573e9
commit 435a693fd8
2 changed files with 13 additions and 38 deletions
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48
src/KSPACE/pppm.cpp
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@ -831,23 +831,23 @@ void PPPM::set_grid()
ny_pppm = static_cast<int> (yprd/h_y) + 1; ny_pppm = static_cast<int> (yprd/h_y) + 1;
nz_pppm = static_cast<int> (zprd_slab/h_z) + 1; nz_pppm = static_cast<int> (zprd_slab/h_z) + 1;
err = rms(h_x,xprd,natoms,q2,acons); err = estimate_ik_error(h_x,xprd,natoms);
while (err > accuracy) { while (err > accuracy) {
err = rms(h_x,xprd,natoms,q2,acons); err = estimate_ik_error(h_x,xprd,natoms);
nx_pppm++; nx_pppm++;
h_x = xprd/nx_pppm; h_x = xprd/nx_pppm;
} }
err = rms(h_y,yprd,natoms,q2,acons); err = estimate_ik_error(h_y,yprd,natoms);
while (err > accuracy) { while (err > accuracy) {
err = rms(h_y,yprd,natoms,q2,acons); err = estimate_ik_error(h_y,yprd,natoms);
ny_pppm++; ny_pppm++;
h_y = yprd/ny_pppm; h_y = yprd/ny_pppm;
} }
err = rms(h_z,zprd_slab,natoms,q2,acons); err = estimate_ik_error(h_z,zprd_slab,natoms);
while (err > accuracy) { while (err > accuracy) {
err = rms(h_z,zprd_slab,natoms,q2,acons); err = estimate_ik_error(h_z,zprd_slab,natoms);
nz_pppm++; nz_pppm++;
h_z = zprd_slab/nz_pppm; h_z = zprd_slab/nz_pppm;
} }
@ -899,9 +899,9 @@ double PPPM::compute_df_kspace()
double qopt = compute_qopt(); double qopt = compute_qopt();
df_kspace = sqrt(qopt/natoms)*q2/(xprd*yprd*zprd_slab); df_kspace = sqrt(qopt/natoms)*q2/(xprd*yprd*zprd_slab);
} else { } else {
double lprx = rms(xprd/nx_pppm,xprd,natoms,q2,acons); double lprx = estimate_ik_error(xprd/nx_pppm,xprd,natoms);
double lpry = rms(yprd/ny_pppm,yprd,natoms,q2,acons); double lpry = estimate_ik_error(yprd/ny_pppm,yprd,natoms);
double lprz = rms(zprd_slab/nz_pppm,zprd_slab,natoms,q2,acons); double lprz = estimate_ik_error(zprd_slab/nz_pppm,zprd_slab,natoms);
df_kspace = sqrt(lprx*lprx + lpry*lpry + lprz*lprz) / sqrt(3.0); df_kspace = sqrt(lprx*lprx + lpry*lpry + lprz*lprz) / sqrt(3.0);
} }
return df_kspace; return df_kspace;
@ -1005,41 +1005,17 @@ double PPPM::compute_qopt()
estimate kspace force error for ik method estimate kspace force error for ik method
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double PPPM::rms(double h, double prd, bigint natoms, double PPPM::estimate_ik_error(double h, double prd, bigint natoms)
double q2_local, double **acons_local)
{ {
double sum = 0.0; double sum = 0.0;
for (int m = 0; m < order; m++) for (int m = 0; m < order; m++)
sum += acons_local[order][m] * pow(h*g_ewald,2.0*m); sum += acons[order][m] * pow(h*g_ewald,2.0*m);
double value = q2_local * pow(h*g_ewald,(double)order) * double value = q2 * pow(h*g_ewald,(double)order) *
sqrt(g_ewald*prd*sqrt(2.0*MY_PI)*sum/natoms) / (prd*prd); sqrt(g_ewald*prd*sqrt(2.0*MY_PI)*sum/natoms) / (prd*prd);
return value; return value;
} }
/* ----------------------------------------------------------------------
compute difference in real-space and KSpace RMS accuracy
------------------------------------------------------------------------- */
double PPPM::diffpr(double h_x, double h_y, double h_z, double q2_local,
double **acons_local)
{
double lprx,lpry,lprz,kspace_prec,real_prec;
double xprd = domain->xprd;
double yprd = domain->yprd;
double zprd = domain->zprd;
bigint natoms = atom->natoms;
lprx = rms(h_x,xprd,natoms,q2_local,acons_local);
lpry = rms(h_y,yprd,natoms,q2_local,acons_local);
lprz = rms(h_z,zprd*slab_volfactor,natoms,q2_local,acons_local);
kspace_prec = sqrt(lprx*lprx + lpry*lpry + lprz*lprz) / sqrt(3.0);
real_prec = 2.0*q2_local * exp(-g_ewald*g_ewald*cutoff*cutoff) /
sqrt(static_cast<double>(natoms)*cutoff*xprd*yprd*zprd);
double value = kspace_prec - real_prec;
return value;
}
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
adjust the g_ewald parameter to near its optimal value adjust the g_ewald parameter to near its optimal value
using a Newton-Raphson solver using a Newton-Raphson solver

3
src/KSPACE/pppm.h
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@ -115,8 +115,7 @@ class PPPM : public KSpace {
virtual void deallocate_peratom(); virtual void deallocate_peratom();
int factorable(int); int factorable(int);
double compute_df_kspace(); double compute_df_kspace();
double rms(double, double, bigint, double, double **); double estimate_ik_error(double, double, bigint);
double diffpr(double, double, double, double, double **);
double compute_qopt(); double compute_qopt();
void compute_gf_denom(); void compute_gf_denom();
void compute_gf_ik(); void compute_gf_ik();