more cleanup and respa code removal (44285f81) · Commits · 郑智淋 / lammps

src/pair_lj_cut_coul_wolf.cpp

+3 −8

Original line number	Diff line number	Diff line
		@@ -29,7 +29,6 @@
		#include "update.h"
		#include "integrate.h"
		#include "math_const.h"
		#include "math_special.h"
		#include "memory.h"
		#include "error.h"

		@@ -95,8 +94,8 @@ void PairLJCutCoulWolf::compute(int eflag, int vflag)

		e_self = v_sh = 0.0;
		e_shift = erfc(alf*cut_coul)/cut_coul;
		f_shift = -(e_shift+ 2.0alf/MY_PIS exp(-alfalfcut_coul*cut_coul)) /
		cut_coul;
		f_shift = -(e_shift+ 2.0*alf/MY_PIS
		* exp(-alfalfcut_coul*cut_coul)) / cut_coul;

		inum = list->inum;
		ilist = list->ilist;
		@@ -167,6 +166,7 @@ void PairLJCutCoulWolf::compute(int eflag, int vflag)
		offset[itype][jtype];
		evdwl *= factor_lj;
		} else evdwl = 0.0;

		if (rsq < cut_coulsq) {
		ecoul = v_sh;
		if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
		@@ -311,11 +311,6 @@ double PairLJCutCoulWolf::init_one(int i, int j)
		lj4[j][i] = lj4[i][j];
		offset[j][i] = offset[i][j];

		// check interior rRESPA cutoff

		if (cut_respa && cut_lj[i][j] < cut_respa[3])
		error->all(FLERR,"Pair cutoff < Respa interior cutoff");

		// compute I,J contribution to long-range tail correction
		// count total # of atoms of type I and J via Allreduce

+0 −1

Original line number	Diff line number	Diff line
		@@ -45,7 +45,6 @@ class PairLJCutCoulWolf : public Pair {
		double cut_lj,cut_ljsq;
		double epsilon,sigma;
		double lj1,lj2,lj3,lj4,**offset;
		double *cut_respa;
		double cut_coul,cut_coulsq,alf;

		virtual void allocate();