only output info when needed

brucefan1983 · Jul 4, 2024 · c28beb2 · c28beb2
1 parent 2dcdc1c
commit c28beb2
Showing 1 changed file with 13 additions and 4 deletions.
diff --git a/src/main_nep/fitness.cu b/src/main_nep/fitness.cu
@@ -309,14 +309,23 @@ void Fitness::write_nep_txt(FILE* fid_nep, Parameters& para, float* elite)
  fprintf(fid_nep, "zbl %g %g\n", para.zbl_rc_inner, para.zbl_rc_outer);
  }
  }
- fprintf(
+ if (para.use_typewise_cutoff) {
+ fprintf(
+ fid_nep,
+ "cutoff %g %g %d %d 1\n",
+ para.rc_radial,
+ para.rc_angular,
+ max_NN_radial,
+ max_NN_angular);
+ } else {
+ fprintf(
  fid_nep,
- "cutoff %g %g %d %d %d\n",
+ "cutoff %g %g %d %d\n",
  para.rc_radial,
  para.rc_angular,
  max_NN_radial,
- max_NN_angular,
-  para.use_typewise_cutoff ? 1 : 0);
+ max_NN_angular);
+ }
  fprintf(fid_nep, "n_max %d %d\n", para.n_max_radial, para.n_max_angular);
  fprintf(fid_nep, "basis_size %d %d\n", para.basis_size_radial, para.basis_size_angular);
  fprintf(fid_nep, "l_max %d %d %d\n", para.L_max, para.L_max_4body, para.L_max_5body);