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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-10-30 20:04:06 +00:00
parent 0aa77408f8
commit 354e20f431
1219 changed files with 10111 additions and 10111 deletions
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20
src/pair_mie_cut.cpp
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@ -15,10 +15,10 @@
Contributing author: Cassiano Aimoli (aimoli@gmail.com)
------------------------------------------------------------------------- */
#include "math.h"
#include "stdio.h"
#include "stdlib.h"
#include "string.h"
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "pair_mie_cut.h"
#include "atom.h"
#include "comm.h"
@ -380,7 +380,7 @@ void PairMIECut::compute_outer(int eflag, int vflag)
r2inv = 1.0/rsq;
rgamA = pow(r2inv,(gamA[itype][jtype]/2.0));
rgamR = pow(r2inv,(gamR[itype][jtype]/2.0));
evdwl = (mie3[itype][jtype]*rgamR - mie4[itype][jtype]*rgamA) -
evdwl = (mie3[itype][jtype]*rgamR - mie4[itype][jtype]*rgamA) -
offset[itype][jtype];
evdwl *= factor_mie;
}
@ -567,22 +567,22 @@ double PairMIECut::init_one(int i, int j)
gamA[i][j] = mix_distance(gamA[i][i],gamA[j][j]);
cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
}
gamA[j][i] = gamA[i][j];
gamR[j][i] = gamR[i][j];
Cmie[i][j] = (gamR[i][j]/(gamR[i][j]-gamA[i][j]) *
Cmie[i][j] = (gamR[i][j]/(gamR[i][j]-gamA[i][j]) *
pow((gamR[i][j]/gamA[i][j]),
(gamA[i][j]/(gamR[i][j]-gamA[i][j]))));
mie1[i][j] = Cmie[i][j] * gamR[i][j]* epsilon[i][j] *
mie1[i][j] = Cmie[i][j] * gamR[i][j]* epsilon[i][j] *
pow(sigma[i][j],gamR[i][j]);
mie2[i][j] = Cmie[i][j] * gamA[i][j] * epsilon[i][j] *
mie2[i][j] = Cmie[i][j] * gamA[i][j] * epsilon[i][j] *
pow(sigma[i][j],gamA[i][j]);
mie3[i][j] = Cmie[i][j] * epsilon[i][j] * pow(sigma[i][j],gamR[i][j]);
mie4[i][j] = Cmie[i][j] * epsilon[i][j] * pow(sigma[i][j],gamA[i][j]);
if (offset_flag) {
double ratio = sigma[i][j] / cut[i][j];
offset[i][j] = Cmie[i][j] * epsilon[i][j] *
offset[i][j] = Cmie[i][j] * epsilon[i][j] *
(pow(ratio,gamR[i][j]) - pow(ratio,gamA[i][j]));
} else offset[i][j] = 0.0;