- printf("[sic] selecting potential\n");
- set_potential1b(&md,tersoff_mult_1bp,&tp);
- set_potential2b(&md,tersoff_mult_2bp,&tp);
- set_potential2b_post(&md,tersoff_mult_post_2bp,&tp);
- set_potential3b(&md,tersoff_mult_3bp,&tp);
- //set_potential2b(&md,lennard_jones,&lj);
+ set_potential1b(&md,tersoff_mult_1bp);
+#ifdef TERSOFF_ORIG
+ set_potential3b_j1(&md,tersoff_mult_2bp);
+ set_potential3b_k1(&md,tersoff_mult_3bp);
+ set_potential3b_j2(&md,tersoff_mult_post_2bp);
+#elif ALBE
+ set_potential1b(&md,albe_mult_1bp);
+ set_potential3b_j1(&md,albe_mult_3bp_j1);
+ set_potential3b_k1(&md,albe_mult_3bp_k1);
+ set_potential3b_j2(&md,albe_mult_3bp_j2);
+ set_potential3b_k2(&md,albe_mult_3bp_k2);
+#else
+ set_potential3b_j1(&md,tersoff_mult_3bp_j1);
+ set_potential3b_k1(&md,tersoff_mult_3bp_k1);
+ set_potential3b_j2(&md,tersoff_mult_3bp_j2);
+ set_potential3b_k2(&md,tersoff_mult_3bp_k2);
+#endif
+ //set_potential2b(&md,lennard_jones);
+ //set_potential2b(&md,harmonic_oscillator);
+
+#ifdef ALBE
+ set_potential_params(&md,&ap);
+#else
+ set_potential_params(&md,&tp);
+#endif
+ //set_potential_params(&md,&lj);
+ //set_potential_params(&md,&ho);
+
+ /* cutoff radius */
+ set_cutoff(&md,ALBE_S_SI);
+ //set_cutoff(&md,TM_S_SI);
+ //set_cutoff(&md,LC_SI*sqrt(3.0));
+ //set_cutoff(&md,2.0*LC_SI);