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Added kmax/ewald keyword 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10871 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2013-10-16 22:19:54 +00:00
parent 57e36175df
commit a4d29d41dd
1 changed files with 76 additions and 48 deletions
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124
src/KSPACE/ewald.cpp
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@ -196,6 +196,8 @@ void Ewald::init()
estimated_accuracy/two_charge_force);
fprintf(screen," KSpace vectors: actual max1d max3d = %d %d %d\n",
kcount,kmax,kmax3d);
fprintf(screen," kxmax kymax kzmax = %d %d %d\n",
kxmax,kymax,kzmax);
}
if (logfile) {
fprintf(logfile," G vector (1/distance) = %g\n",g_ewald);
@ -205,6 +207,8 @@ void Ewald::init()
estimated_accuracy/two_charge_force);
fprintf(logfile," KSpace vectors: actual max1d max3d = %d %d %d\n",
kcount,kmax,kmax3d);
fprintf(logfile," kxmax kymax kzmax = %d %d %d\n",
kxmax,kymax,kzmax);
}
}
}
@ -231,63 +235,87 @@ void Ewald::setup()
unitk[1] = 2.0*MY_PI/yprd;
unitk[2] = 2.0*MY_PI/zprd_slab;
// determine kmax
// function of current box size, accuracy, G_ewald (short-range cutoff)
bigint natoms = atom->natoms;
double err;
kxmax = 1;
kymax = 1;
kzmax = 1;
err = rms(kxmax,xprd,natoms,q2);
while (err > accuracy) {
kxmax++;
err = rms(kxmax,xprd,natoms,q2);
}
err = rms(kymax,yprd,natoms,q2);
while (err > accuracy) {
kymax++;
err = rms(kymax,yprd,natoms,q2);
}
err = rms(kzmax,zprd_slab,natoms,q2);
while (err > accuracy) {
kzmax++;
err = rms(kzmax,zprd_slab,natoms,q2);
}
int kmax_old = kmax;
kmax = MAX(kxmax,kymax);
kmax = MAX(kmax,kzmax);
kmax3d = 4*kmax*kmax*kmax + 6*kmax*kmax + 3*kmax;
double gsqxmx = unitk[0]*unitk[0]*kxmax*kxmax;
double gsqymx = unitk[1]*unitk[1]*kymax*kymax;
double gsqzmx = unitk[2]*unitk[2]*kzmax*kzmax;
gsqmx = MAX(gsqxmx,gsqymx);
gsqmx = MAX(gsqmx,gsqzmx);
if (kewaldflag == 0) {
kxmax_orig = kxmax;
kymax_orig = kymax;
kzmax_orig = kzmax;
// determine kmax
// function of current box size, accuracy, G_ewald (short-range cutoff)
// scale lattice vectors for triclinic skew
bigint natoms = atom->natoms;
double err;
kxmax = 1;
kymax = 1;
kzmax = 1;
if (triclinic) {
double tmp[3];
tmp[0] = kxmax/xprd;
tmp[1] = kymax/yprd;
tmp[2] = kzmax/zprd;
lamda2xT(&tmp[0],&tmp[0]);
kxmax = MAX(1,static_cast<int>(tmp[0]));
kymax = MAX(1,static_cast<int>(tmp[1]));
kzmax = MAX(1,static_cast<int>(tmp[2]));
err = rms(kxmax,xprd,natoms,q2);
while (err > accuracy) {
kxmax++;
err = rms(kxmax,xprd,natoms,q2);
}
err = rms(kymax,yprd,natoms,q2);
while (err > accuracy) {
kymax++;
err = rms(kymax,yprd,natoms,q2);
}
err = rms(kzmax,zprd_slab,natoms,q2);
while (err > accuracy) {
kzmax++;
err = rms(kzmax,zprd_slab,natoms,q2);
}
kmax = MAX(kxmax,kymax);
kmax = MAX(kmax,kzmax);
kmax3d = 4*kmax*kmax*kmax + 6*kmax*kmax + 3*kmax;
double gsqxmx = unitk[0]*unitk[0]*kxmax*kxmax;
double gsqymx = unitk[1]*unitk[1]*kymax*kymax;
double gsqzmx = unitk[2]*unitk[2]*kzmax*kzmax;
gsqmx = MAX(gsqxmx,gsqymx);
gsqmx = MAX(gsqmx,gsqzmx);
kxmax_orig = kxmax;
kymax_orig = kymax;
kzmax_orig = kzmax;
// scale lattice vectors for triclinic skew
if (triclinic) {
double tmp[3];
tmp[0] = kxmax/xprd;
tmp[1] = kymax/yprd;
tmp[2] = kzmax/zprd;
lamda2xT(&tmp[0],&tmp[0]);
kxmax = MAX(1,static_cast<int>(tmp[0]));
kymax = MAX(1,static_cast<int>(tmp[1]));
kzmax = MAX(1,static_cast<int>(tmp[2]));
kmax = MAX(kxmax,kymax);
kmax = MAX(kmax,kzmax);
kmax3d = 4*kmax*kmax*kmax + 6*kmax*kmax + 3*kmax;
}
} else {
kxmax = kx_ewald;
kymax = ky_ewald;
kzmax = kz_ewald;
kxmax_orig = kxmax;
kymax_orig = kymax;
kzmax_orig = kzmax;
kmax = MAX(kxmax,kymax);
kmax = MAX(kmax,kzmax);
kmax3d = 4*kmax*kmax*kmax + 6*kmax*kmax + 3*kmax;
double gsqxmx = unitk[0]*unitk[0]*kxmax*kxmax;
double gsqymx = unitk[1]*unitk[1]*kymax*kymax;
double gsqzmx = unitk[2]*unitk[2]*kzmax*kzmax;
gsqmx = MAX(gsqxmx,gsqymx);
gsqmx = MAX(gsqmx,gsqzmx);
}
gsqmx *= 1.00001;