ICODE-ADC/lammps
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store squared cutoff as documented

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Axel Kohlmeyer
2022-10-04 00:14:06 -04:00
parent 2d3e4fdd9a
commit bca8e6b85a
1 changed files with 3 additions and 1 deletions
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4
src/MISC/pair_list.cpp
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@ -22,6 +22,7 @@
#include "comm.h" #include "comm.h"
#include "error.h" #include "error.h"
#include "force.h" #include "force.h"
#include "math_special.h"
#include "memory.h" #include "memory.h"
#include "text_file_reader.h" #include "text_file_reader.h"
@ -31,6 +32,7 @@
#include <map> #include <map>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using MathSpecial::square;
enum { NONE = 0, HARM, MORSE, LJ126 }; enum { NONE = 0, HARM, MORSE, LJ126 };
@ -265,7 +267,7 @@ void PairList::settings(int narg, char **arg)
break; break;
} }
if (values.has_next()) if (values.has_next())
oneparam.cutsq = values.next_double(); oneparam.cutsq = square(values.next_double());
else else
oneparam.cutsq = cut_global*cut_global; oneparam.cutsq = cut_global*cut_global;