Bugfix for pair_nm and tail correction (673202d0) · Commits · 郑智淋 / lammps

src/MISC/pair_nm_cut.cpp

+10 −8

Original line number	Diff line number	Diff line
		@@ -15,10 +15,10 @@
		Contributing Author: Julien Devemy (ICCF)
		------------------------------------------------------------------------- */

		#include <cmath>
		#include <cstdio>
		#include <cstdlib>
		#include <cstring>
		#include <math.h>
		#include <stdio.h>
		#include <stdlib.h>
		#include <string.h>
		#include "pair_nm_cut.h"
		#include "atom.h"
		#include "comm.h"
		@@ -282,10 +282,12 @@ double PairNMCut::init_one(int i, int j)
		double rrr1 = pow(r0[i][j],nn[i][j])*(1-nn[i][j]);
		double rrr2 = pow(r0[i][j],mm[i][j])*(1-mm[i][j]);

		etail_ij = 2.0MY_PIall[0]all[1]e0nm[i][j] *
		(rr1pow(cut[i][j],p1)-rr2pow(cut[i][j],p2));
		ptail_ij = 2.0MY_PIall[0]all[1]e0nm[i][j] *
		nn[i][j]mm[i][j](rrr1pow(cut[i][j],p1)-rrr2pow(cut[i][j],p2));
		double cut3 = cut[i][j]cut[i][j]cut[i][j];
		ptail_ij = 2.MY_PI/3.all[0]all[1]e0nm[i][j]nm[i][j]cut3 *
		(pow(r0[i][j]/cut[i][j],nn[i][j])/(nn[i][j]-3) - pow(r0[i][j]/cut[i][j],mm[i][j])/(mm[i][j]-3));
		etail_ij = 2.MY_PIall[0]all[1]e0nm[i][j]cut3
		(mm[i][j]pow(r0[i][j]/cut[i][j],nn[i][j])/(nn[i][j]-3) - nn[i][j]pow(r0[i][j]/cut[i][j],mm[i][j])/(mm[i][j]-3));

		}

		return cut[i][j];

+9 −8

Original line number	Diff line number	Diff line
		@@ -15,10 +15,10 @@
		Contributing Author: Julien Devemy (ICCF)
		------------------------------------------------------------------------- */

		#include <cmath>
		#include <cstdio>
		#include <cstdlib>
		#include <cstring>
		#include <math.h>
		#include <stdio.h>
		#include <stdlib.h>
		#include <string.h>
		#include "pair_nm_cut_coul_cut.h"
		#include "atom.h"
		#include "comm.h"
		@@ -332,10 +332,11 @@ double PairNMCutCoulCut::init_one(int i, int j)
		double rrr1 = pow(r0[i][j],nn[i][j])*(1-nn[i][j]);
		double rrr2 = pow(r0[i][j],mm[i][j])*(1-mm[i][j]);

		etail_ij = 2.0MY_PIall[0]all[1]e0nm[i][j] *
		(rr1pow(cut_lj[i][j],p1)-rr2pow(cut_lj[i][j],p2));
		ptail_ij = 2.0MY_PIall[0]all[1]e0nm[i][j] *
		nn[i][j]mm[i][j](rrr1pow(cut_lj[i][j],p1)-rrr2pow(cut_lj[i][j],p2));
		double cut_lj3 = cut_lj[i][j]cut_lj[i][j]cut_lj[i][j];
		ptail_ij = 2.MY_PI/3.all[0]all[1]e0nm[i][j]nm[i][j]cut_lj3 *
		(pow(r0[i][j]/cut_lj[i][j],nn[i][j])/(nn[i][j]-3) - pow(r0[i][j]/cut_lj[i][j],mm[i][j])/(mm[i][j]-3));
		etail_ij = 2.MY_PIall[0]all[1]e0nm[i][j]cut_lj3
		(mm[i][j]pow(r0[i][j]/cut_lj[i][j],nn[i][j])/(nn[i][j]-3) - nn[i][j]pow(r0[i][j]/cut_lj[i][j],mm[i][j])/(mm[i][j]-3));

		}

+10 −8

Original line number	Diff line number	Diff line
		@@ -15,10 +15,10 @@
		Contributing Author: Julien Devemy (ICCF)
		------------------------------------------------------------------------- */

		#include <cmath>
		#include <cstdio>
		#include <cstdlib>
		#include <cstring>
		#include <math.h>
		#include <stdio.h>
		#include <stdlib.h>
		#include <string.h>
		#include "pair_nm_cut_coul_long.h"
		#include "atom.h"
		#include "comm.h"
		@@ -379,10 +379,12 @@ double PairNMCutCoulLong::init_one(int i, int j)
		double rrr1 = pow(r0[i][j],nn[i][j])*(1-nn[i][j]);
		double rrr2 = pow(r0[i][j],mm[i][j])*(1-mm[i][j]);

		etail_ij = 2.0MY_PIall[0]all[1]e0nm[i][j] *
		(rr1pow(cut_lj[i][j],p1)-rr2pow(cut_lj[i][j],p2));
		ptail_ij = 2.0MY_PIall[0]all[1]e0nm[i][j]nn[i][j]mm[i][j] *
		(rrr1pow(cut_lj[i][j],p1)-rrr2pow(cut_lj[i][j],p2));
		double cut_lj3 = cut_lj[i][j]cut_lj[i][j]cut_lj[i][j];
		ptail_ij = 2.MY_PI/3.all[0]all[1]e0nm[i][j]nm[i][j]cut_lj3 *
		(pow(r0[i][j]/cut_lj[i][j],nn[i][j])/(nn[i][j]-3) - pow(r0[i][j]/cut_lj[i][j],mm[i][j])/(mm[i][j]-3));
		etail_ij = 2.MY_PIall[0]all[1]e0nm[i][j]cut_lj3
		(mm[i][j]pow(r0[i][j]/cut_lj[i][j],nn[i][j])/(nn[i][j]-3) - nn[i][j]pow(r0[i][j]/cut_lj[i][j],mm[i][j])/(mm[i][j]-3));

		}

		return cut;