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more cleanup and respa code removal

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This commit is contained in:
Axel Kohlmeyer
2018-02-18 16:37:41 +01:00
parent 98bcf51a45
commit 44285f818f
2 changed files with 3 additions and 9 deletions
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11
src/pair_lj_cut_coul_wolf.cpp
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@ -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+ 2.0*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) /
cut_coul;
f_shift = -(e_shift+ 2.0*alf/MY_PIS
* exp(-alf*alf*cut_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

1
src/pair_lj_cut_coul_wolf.h
View File

@ -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();