fix the error in dist_unit_cvt_factor

deepmodeling · Sep 11, 2023 · e1c9173 · e1c9173
1 parent 11b5afb
commit e1c9173
Show file tree

Hide file tree

Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/source/lmp/compute_deeptensor_atom.cpp b/source/lmp/compute_deeptensor_atom.cpp
@@ -58,7 +58,7 @@ ComputeDeeptensorAtom::ComputeDeeptensorAtom(LAMMPS *lmp, int narg, char **arg)
 
   nmax = 0;
 
-  dist_unit_cvt_factor = 1.0 / force->angstrom;
+  dist_unit_cvt_factor = force->angstrom;
 }
 
 /* ---------------------------------------------------------------------- */

diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp
@@ -351,7 +351,7 @@ PairDeepMD::PairDeepMD(LAMMPS *lmp)
                "\"units metal\" or \"units real\"");
   }
   ener_unit_cvt_factor = force->boltz / 8.617343e-5;
-  dist_unit_cvt_factor = 1.0 / force->angstrom;
+  dist_unit_cvt_factor = force->angstrom;
   force_unit_cvt_factor = ener_unit_cvt_factor / dist_unit_cvt_factor;
 
   restartinfo = 1;