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Bugfix for pair_nm and tail correction

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This commit is contained in:
Julien Devemy
2018-06-14 13:44:55 +02:00
parent fcf9ed0fc2
commit 673202d05f
3 changed files with 29 additions and 24 deletions
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18
src/MISC/pair_nm_cut.cpp
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@ -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 = 2.0*MY_PI*all[0]*all[1]*e0nm[i][j] *
(rr1*pow(cut[i][j],p1)-rr2*pow(cut[i][j],p2));
ptail_ij = 2.0*MY_PI*all[0]*all[1]*e0nm[i][j] *
nn[i][j]*mm[i][j]*(rrr1*pow(cut[i][j],p1)-rrr2*pow(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_PI*all[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];

17
src/MISC/pair_nm_cut_coul_cut.cpp
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@ -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 = 2.0*MY_PI*all[0]*all[1]*e0nm[i][j] *
(rr1*pow(cut_lj[i][j],p1)-rr2*pow(cut_lj[i][j],p2));
ptail_ij = 2.0*MY_PI*all[0]*all[1]*e0nm[i][j] *
nn[i][j]*mm[i][j]*(rrr1*pow(cut_lj[i][j],p1)-rrr2*pow(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_PI*all[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));
}

18
src/MISC/pair_nm_cut_coul_long.cpp
View File

@ -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 = 2.0*MY_PI*all[0]*all[1]*e0nm[i][j] *
(rr1*pow(cut_lj[i][j],p1)-rr2*pow(cut_lj[i][j],p2));
ptail_ij = 2.0*MY_PI*all[0]*all[1]*e0nm[i][j]*nn[i][j]*mm[i][j] *
(rrr1*pow(cut_lj[i][j],p1)-rrr2*pow(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_PI*all[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;