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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9687 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-03-14 16:34:11 +00:00
parent eeecd69802
commit 040cedbe5a
3 changed files with 117 additions and 67 deletions
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163
src/KSPACE/pair_buck_long_coul_long.cpp
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@ -51,6 +51,7 @@ PairBuckLongCoulLong::PairBuckLongCoulLong(LAMMPS *lmp) : Pair(lmp)
dispersionflag = ewaldflag = pppmflag = 1;
respa_enable = 1;
ftable = NULL;
fdisptable = NULL;
}
/* ----------------------------------------------------------------------
@ -94,7 +95,7 @@ void PairBuckLongCoulLong::settings(int narg, char **arg)
if (!((ewald_order^ewald_off) & (1<<1)))
error->all(FLERR,"Coulomb cut not supported in pair_style buck/long/coul/coul");
cut_buck_global = force->numeric(*(arg++));
if (*arg && ((ewald_order & 0x42) == 0x42))
if (narg == 4 && ((ewald_order & 0x42) == 0x42))
error->all(FLERR,"Only one cutoff allowed when requesting all long");
if (narg == 4) cut_coul = force->numeric(*arg);
else cut_coul = cut_buck_global;
@ -282,10 +283,10 @@ void PairBuckLongCoulLong::init_style()
error->all(FLERR,"Pair style requires a KSpace style");
if (ewald_order&(1<<1)) g_ewald = force->kspace->g_ewald;
if (ewald_order&(1<<6)) g_ewald_6 = force->kspace->g_ewald_6;
// setup force tables
if (ncoultablebits) init_tables(cut_coul,cut_respa);
if (ndisptablebits) init_tables_disp(cut_buck_global);
}
/* ----------------------------------------------------------------------
@ -309,7 +310,8 @@ double PairBuckLongCoulLong::init_one(int i, int j)
{
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
cut_buck[i][j] = cut_buck_read[i][j];
if (ewald_order&(1<<6)) cut_buck[i][j] = cut_buck_global;
else cut_buck[i][j] = cut_buck_read[i][j];
buck_a[i][j] = buck_a_read[i][j];
buck_c[i][j] = buck_c_read[i][j];
buck_rho[i][j] = buck_rho_read[i][j];
@ -441,6 +443,7 @@ void PairBuckLongCoulLong::read_restart_settings(FILE *fp)
void PairBuckLongCoulLong::compute(int eflag, int vflag)
{
double evdwl,ecoul,fpair;
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
@ -528,19 +531,36 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag)
register double rn = r2inv*r2inv*r2inv,
expr = exp(-r*rhoinvi[typej]);
if (order6) { // long-range
register double x2 = g2*rsq, a2 = 1.0/x2;
x2 = a2*exp(-x2)*buckci[typej];
if (ni == 0) {
force_buck =
r*expr*buck1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
if (eflag) evdwl = expr*buckai[typej]-g6*((a2+1.0)*a2+0.5)*x2;
if (!ndisptablebits || rsq <= tabinnerdispsq) {
register double x2 = g2*rsq, a2 = 1.0/x2;
x2 = a2*exp(-x2)*buckci[typej];
if (ni == 0) {
force_buck =
r*expr*buck1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
if (eflag) evdwl = expr*buckai[typej]-g6*((a2+1.0)*a2+0.5)*x2;
}
else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
force_buck = f*r*expr*buck1i[typej]-
g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*buck2i[typej];
if (eflag) evdwl = f*expr*buckai[typej] -
g6*((a2+1.0)*a2+0.5)*x2+t*buckci[typej];
}
}
else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
force_buck = f*r*expr*buck1i[typej]-
g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*buck2i[typej];
if (eflag) evdwl = f*expr*buckai[typej] -
g6*((a2+1.0)*a2+0.5)*x2+t*buckci[typej];
else { //table real space
register union_int_float_t disp_t;
disp_t.f = rsq;
register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k];
if (ni == 0) {
force_buck = r*expr*buck1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej];
if (eflag) evdwl = expr*buckai[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej];
}
else { //speial case
register double f = special_lj[ni], t = rn*(1.0-f);
force_buck = f*r*expr*buck1i[typej] -(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej] +t*buck2i[typej];
if (eflag) evdwl = f*expr*buckai[typej] -(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej]+t*buckci[typej];
}
}
}
else { // cut
@ -607,15 +627,14 @@ void PairBuckLongCoulLong::compute_inner()
double qri, *cut_bucksqi, *buck1i, *buck2i, *rhoinvi;
vector xi, d;
ineighn = (ineigh = listinner->ilist)+listinner->inum;
ineighn = (ineigh = list->ilist) + list->inum;
for (; ineigh<ineighn; ++ineigh) { // loop over my atoms
i = *ineigh; fi = f0+3*i;
qri = qqrd2e*q[i];
if (order1) qri = qqrd2e*q[i];
memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
cut_bucksqi = cut_bucksq[typei = type[i]];
buck1i = buck1[typei]; buck2i = buck2[typei]; rhoinvi = rhoinv[typei];
jneighn = (jneigh = listinner->firstneigh[i])+listinner->numneigh[i];
jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];
for (; jneigh<jneighn; ++jneigh) { // loop over neighbors
j = *jneigh;
@ -697,15 +716,15 @@ void PairBuckLongCoulLong::compute_middle()
double qri, *cut_bucksqi, *buck1i, *buck2i, *rhoinvi;
vector xi, d;
ineighn = (ineigh = listmiddle->ilist)+listmiddle->inum;
ineighn = (ineigh = list->ilist)+list->inum;
for (; ineigh<ineighn; ++ineigh) { // loop over my atoms
i = *ineigh; fi = f0+3*i;
qri = qqrd2e*q[i];
if (order1) qri = qqrd2e*q[i];
memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
cut_bucksqi = cut_bucksq[typei = type[i]];
buck1i = buck1[typei]; buck2i = buck2[typei]; rhoinvi = rhoinv[typei];
jneighn = (jneigh = listmiddle->firstneigh[i])+listmiddle->numneigh[i];
jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];
for (; jneigh<jneighn; ++jneigh) { // loop over neighbors
j = *jneigh;
@ -765,7 +784,7 @@ void PairBuckLongCoulLong::compute_middle()
void PairBuckLongCoulLong::compute_outer(int eflag, int vflag)
{
double evdwl,ecoul,fpair;
double evdwl,ecoul,fpair,fvirial;
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = 0;
@ -796,7 +815,7 @@ void PairBuckLongCoulLong::compute_outer(int eflag, int vflag)
double cut_in_off_sq = cut_in_off*cut_in_off;
double cut_in_on_sq = cut_in_on*cut_in_on;
ineighn = (ineigh = listouter->ilist)+listouter->inum;
ineighn = (ineigh = list->ilist)+list->inum;
for (; ineigh<ineighn; ++ineigh) { // loop over my atoms
i = *ineigh; fi = f0+3*i;
@ -806,7 +825,7 @@ void PairBuckLongCoulLong::compute_outer(int eflag, int vflag)
buckai = buck_a[typei]; buckci = buck_c[typei]; rhoinvi = rhoinv[typei];
cutsqi = cutsq[typei]; cut_bucksqi = cut_bucksq[typei];
memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
jneighn = (jneigh = listouter->firstneigh[i])+listouter->numneigh[i];
jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];
for (; jneigh<jneighn; ++jneigh) { // loop over neighbors
j = *jneigh;
@ -822,9 +841,13 @@ void PairBuckLongCoulLong::compute_outer(int eflag, int vflag)
r2inv = 1.0/rsq;
r = sqrt(rsq);
if ((respa_flag = (rsq>cut_in_off_sq)&&(rsq<cut_in_on_sq))) {
frespa = 1.0; //check whether and how to compute respa corrections
respa_coul = 0.0;
respa_buck = 0.0;
respa_flag = rsq < cut_in_on_sq ? 1 : 0;
if (respa_flag && (rsq > cut_in_off_sq)) {
register double rsw = (r-cut_in_off)/cut_in_diff;
frespa = rsw*rsw*(3.0-2.0*rsw);
frespa = 1-rsw*rsw*(3.0-2.0*rsw);
}
if (order1 && (rsq < cut_coulsq)) { // coulombic
@ -835,19 +858,20 @@ void PairBuckLongCoulLong::compute_outer(int eflag, int vflag)
register double x = g_ewald*r, t = 1.0/(1.0+EWALD_P*x);
if (ni == 0) {
s *= g_ewald*exp(-x*x);
force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s;
force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-respa_coul;
if (eflag) ecoul = t;
}
else { // correct for special
r = s*(1.0-special_coul[ni])/r; s *= g_ewald*exp(-x*x);
force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-r;
if (eflag) ecoul = t-r;
register double ri = s*(1.0-special_coul[ni])/r; s *= g_ewald*exp(-x*x);
force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-ri-respa_coul;
if (eflag) ecoul = t-ri;
}
} // table real space
else {
if (respa_flag) respa_coul = ni == 0 ? // correct for respa
frespa*qri*q[j]/r :
frespa*qri*q[j]/r*special_coul[ni];
if (respa_flag) {
register double s = qri*q[j];
respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni];
}
register union_int_float_t t;
t.f = rsq;
register const int k = (t.i & ncoulmask) >> ncoulshiftbits;
@ -859,7 +883,10 @@ void PairBuckLongCoulLong::compute_outer(int eflag, int vflag)
else { // correct for special
t.f = (1.0-special_coul[ni])*(ctable[k]+f*dctable[k]);
force_coul = qiqj*(ftable[k]+f*dftable[k]-t.f);
if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]-t.f);
if (eflag) {
t.f = (1.0-special_coul[ni])*(ptable[k]+f*dptable[k]);
ecoul = qiqj*(etable[k]+f*detable[k]-t.f);
}
}
}
}
@ -872,30 +899,48 @@ void PairBuckLongCoulLong::compute_outer(int eflag, int vflag)
frespa*(r*expr*buck1i[typej]-rn*buck2i[typej]) :
frespa*(r*expr*buck1i[typej]-rn*buck2i[typej])*special_lj[ni];
if (order6) { // long-range form
register double x2 = g2*rsq, a2 = 1.0/x2;
x2 = a2*exp(-x2)*buckci[typej];
if (ni == 0) {
force_buck =
r*expr*buck1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
if (eflag) evdwl = expr*buckai[typej]-g6*((a2+1.0)*a2+0.5)*x2;
if (!ndisptablebits || rsq <= tabinnerdispsq) {
register double x2 = g2*rsq, a2 = 1.0/x2;
x2 = a2*exp(-x2)*buckci[typej];
if (ni == 0) {
force_buck =
r*expr*buck1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq-respa_buck;
if (eflag) evdwl = expr*buckai[typej]-g6*((a2+1.0)*a2+0.5)*x2;
}
else { // correct for special
register double f = special_lj[ni], t = rn*(1.0-f);
force_buck = f*r*expr*buck1i[typej]-
g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*buck2i[typej]-respa_buck;
if (eflag) evdwl = f*expr*buckai[typej] -
g6*((a2+1.0)*a2+0.5)*x2+t*buckci[typej];
}
}
else { // correct for special
register double f = special_lj[ni], t = rn*(1.0-f);
force_buck = f*r*expr*buck1i[typej]-
g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*buck2i[typej];
if (eflag) evdwl = f*expr*buckai[typej] -
g6*((a2+1.0)*a2+0.5)*x2+t*buckci[typej];
else { // table real space
register union_int_float_t disp_t;
disp_t.f = rsq;
register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k];
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) {
force_buck = r*expr*buck1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej]-respa_buck;
if (eflag) evdwl = expr*buckai[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej];
}
else { //special case
register double f = special_lj[ni], t = rn*(1.0-f);
force_buck = f*r*expr*buck1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej]+t*buck2i[typej]-respa_buck;
if (eflag) evdwl = f*expr*buckai[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej]+t*buckci[typej];
}
}
}
else { // cut form
if (ni == 0) {
force_buck = r*expr*buck1i[typej]-rn*buck2i[typej];
force_buck = r*expr*buck1i[typej]-rn*buck2i[typej]-respa_buck;
if (eflag)
evdwl = expr*buckai[typej]-rn*buckci[typej]-offseti[typej];
}
else { // correct for special
register double f = special_lj[ni];
force_buck = f*(r*expr*buck1i[typej]-rn*buck2i[typej]);
force_buck = f*(r*expr*buck1i[typej]-rn*buck2i[typej])-respa_buck;
if (eflag)
evdwl = f*(expr*buckai[typej]-rn*buckci[typej]-offseti[typej]);
}
@ -904,22 +949,24 @@ void PairBuckLongCoulLong::compute_outer(int eflag, int vflag)
else force_buck = respa_buck = evdwl = 0.0;
fpair = (force_coul+force_buck)*r2inv;
frespa = fpair-(respa_coul+respa_buck)*r2inv;
if (newton_pair || j < nlocal) {
register double *fj = f0+(j+(j<<1)), f;
fi[0] += f = d[0]*frespa; fj[0] -= f;
fi[1] += f = d[1]*frespa; fj[1] -= f;
fi[2] += f = d[2]*frespa; fj[2] -= f;
fi[0] += f = d[0]*fpair; fj[0] -= f;
fi[1] += f = d[1]*fpair; fj[1] -= f;
fi[2] += f = d[2]*fpair; fj[2] -= f;
}
else {
fi[0] += d[0]*frespa;
fi[1] += d[1]*frespa;
fi[2] += d[2]*frespa;
fi[0] += d[0]*fpair;
fi[1] += d[1]*fpair;
fi[2] += d[2]*fpair;
}
if (evflag) ev_tally(i,j,nlocal,newton_pair,
evdwl,ecoul,fpair,d[0],d[1],d[2]);
if (evflag) {
fvirial = (force_coul + force_buck + respa_coul + respa_buck)*r2inv;
ev_tally(i,j,nlocal,newton_pair,
evdwl,ecoul,fvirial,d[0],d[1],d[2]);
}
}
}
}

6
src/KSPACE/pair_buck_long_coul_long.h
View File

@ -45,9 +45,9 @@ class PairBuckLongCoulLong : public Pair {
double single(int, int, int, int, double, double, double, double &);
void *extract(const char *, int &);
void compute_inner();
void compute_middle();
void compute_outer(int, int);
virtual void compute_inner();
virtual void compute_middle();
virtual void compute_outer(int, int);
protected:
double cut_buck_global;

15
src/KSPACE/pppm_disp.cpp
View File

@ -221,11 +221,12 @@ void PPPMDisp::init()
}
// free all arrays previously allocated
deallocate();
deallocate_peratom();
peratom_allocate_flag = 0;
// set scale
scale = 1.0;
@ -3354,11 +3355,13 @@ void PPPMDisp::compute_gf_6()
sqk = pow(qx,2.0) + pow(qy,2.0) + pow(qz,2.0);
denominator = gf_denom(snx2,sny2,snz2, gf_b_6, order_6);
rtsqk = sqrt(sqk);
term = (1-2*sqk*inv2ew*inv2ew)*sx*sy*sz +
2*sqk*rtsqk*inv2ew*inv2ew*inv2ew*rtpi*erfc(rtsqk*inv2ew);
greensfn_6[n++] = numerator*term*wx*wy*wz/denominator;
if (sqk != 0.0) {
denominator = gf_denom(snx2,sny2,snz2, gf_b_6, order_6);
rtsqk = sqrt(sqk);
term = (1-2*sqk*inv2ew*inv2ew)*sx*sy*sz +
2*sqk*rtsqk*inv2ew*inv2ew*inv2ew*rtpi*erfc(rtsqk*inv2ew);
greensfn_6[n++] = numerator*term*wx*wy*wz/denominator;
} else greensfn_6[n++] = 0.0;
}
}
}