add tabulation for long-range coulomb (dae97e11) · Commits · 郑智淋 / lammps

src/USER-OMP/pair_buck_coul_long_omp.cpp

+31 −10

Original line number	Diff line number	Diff line
		@@ -86,8 +86,9 @@ void PairBuckCoulLongOMP::compute(int eflag, int vflag)
		template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
		void PairBuckCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
		{
		int i,j,ii,jj,jnum,itype,jtype;
		int i,j,ii,jj,jnum,itype,jtype,itable;
		double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
		double fraction,table;
		double rsq,r2inv,r6inv,r,rexp,forcecoul,forcebuck,factor_coul,factor_lj;
		double grij,expm2,prefactor,t,erfc;
		int ilist,jlist,numneigh,*firstneigh;
		@@ -139,6 +140,7 @@ void PairBuckCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
		r = sqrt(rsq);

		if (rsq < cut_coulsq) {
		if (!ncoultablebits \|\| rsq <= tabinnersq) {
		grij = g_ewald * r;
		expm2 = exp(-grij*grij);
		t = 1.0 / (1.0 + EWALD_P*grij);
		@@ -146,6 +148,20 @@ void PairBuckCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
		prefactor = qqrd2e * qtmp*q[j]/r;
		forcecoul = prefactor * (erfc + EWALD_Fgrijexpm2);
		if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
		} else {
		union_int_float_t rsq_lookup;
		rsq_lookup.f = rsq;
		itable = rsq_lookup.i & ncoulmask;
		itable >>= ncoulshiftbits;
		fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
		table = ftable[itable] + fraction*dftable[itable];
		forcecoul = qtmpq[j] table;
		if (factor_coul < 1.0) {
		table = ctable[itable] + fraction*dctable[itable];
		prefactor = qtmpq[j] table;
		forcecoul -= (1.0-factor_coul)*prefactor;
		}
		}
		} else forcecoul = 0.0;

		if (rsq < cut_ljsq[itype][jtype]) {
		@@ -167,7 +183,12 @@ void PairBuckCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)

		if (EFLAG) {
		if (rsq < cut_coulsq) {
		if (!ncoultablebits \|\| rsq <= tabinnersq)
		ecoul = prefactor*erfc;
		else {
		table = etable[itable] + fraction*detable[itable];
		ecoul = qtmpq[j] table;
		}
		if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
		} else ecoul = 0.0;
		if (rsq < cut_ljsq[itype][jtype]) {

Admin message