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initialize scale array

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This commit is contained in:
Axel Kohlmeyer
2021-08-21 20:30:38 -04:00
parent 4032c6da98
commit 1c7bf82930
2 changed files with 17 additions and 11 deletions
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16
src/DIPOLE/pair_lj_sf_dipole_sf.cpp
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@ -19,8 +19,6 @@
#include "pair_lj_sf_dipole_sf.h"
#include <cmath>
#include <cstring>
#include "atom.h"
#include "neighbor.h"
#include "neigh_list.h"
@ -28,9 +26,11 @@
#include "force.h"
#include "memory.h"
#include "error.h"
#include "update.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
static int warn_single = 0;
@ -303,9 +303,13 @@ void PairLJSFDipoleSF::allocate()
int n = atom->ntypes;
memory->create(setflag,n+1,n+1,"pair:setflag");
for (int i = 1; i <= n; i++)
for (int j = i; j <= n; j++)
memory->create(scale,n+1,n+1,"pair:scale");
for (int i = 1; i <= n; i++) {
for (int j = i; j <= n; j++) {
setflag[i][j] = 0;
scale[i][j] = 1.0;
}
}
memory->create(cutsq,n+1,n+1,"pair:cutsq");
@ -319,7 +323,6 @@ void PairLJSFDipoleSF::allocate()
memory->create(lj2,n+1,n+1,"pair:lj2");
memory->create(lj3,n+1,n+1,"pair:lj3");
memory->create(lj4,n+1,n+1,"pair:lj4");
memory->create(scale,n+1,n+1,"pair:scale");
}
/* ----------------------------------------------------------------------
@ -639,5 +642,6 @@ void *PairLJSFDipoleSF::extract(const char *str, int &dim)
if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
if (strcmp(str,"sigma") == 0) return (void *) sigma;
if (strcmp(str,"scale") == 0) return (void *) scale;
if (strcmp(str,"cut_coul") == 0) return (void *) cut_coul;
return nullptr;
}

12
src/pair_coul_cut.cpp
View File

@ -134,14 +134,16 @@ void PairCoulCut::allocate()
int n = atom->ntypes;
memory->create(setflag,n+1,n+1,"pair:setflag");
for (int i = 1; i <= n; i++)
for (int j = i; j <= n; j++)
memory->create(scale,n+1,n+1,"pair:scale");
for (int i = 1; i <= n; i++) {
for (int j = i; j <= n; j++) {
setflag[i][j] = 0;
scale[i][j] = 1.0;
}
}
memory->create(cutsq,n+1,n+1,"pair:cutsq");
memory->create(cut,n+1,n+1,"pair:cut");
memory->create(scale,n+1,n+1,"pair:scale");
}
/* ----------------------------------------------------------------------
@ -341,7 +343,7 @@ double PairCoulCut::single(int i, int j, int /*itype*/, int /*jtype*/,
void *PairCoulCut::extract(const char *str, int &dim)
{
dim = 2;
if (strcmp(str,"cut_coul") == 0) return (void *) &cut;
if (strcmp(str,"cut_coul") == 0) return (void *) cut;
if (strcmp(str,"scale") == 0) return (void *) scale;
return nullptr;
}