adding Pair::single() support to python pair style and examples

with the single function, python pair styles can be massively
sped up and made compatible to accelerators, as one can translate
the analytic force and energy functions through LAMMPS into suitable
tables and then simply use the on-the-fly tables for production runs
This commit is contained in:
Axel Kohlmeyer
2017-05-17 17:20:56 -04:00
parent 45becfb235
commit 43efe9e417
9 changed files with 9743 additions and 2 deletions

View File

@ -42,6 +42,7 @@ class PairPython : public Pair {
void settings(int, char **);
void coeff(int, char **);
double init_one(int, int);
double single(int, int, int, int, double, double, double, double &);
protected:
double cut_global;