First commit of the Elastic constant computation compute modification

2022-01-20 09:52:24 +01:00
parent e1d028ec88
commit f420bce07e
15 changed files with 1123 additions and 0 deletions
--- a/src/dihedral.cpp
+++ b/src/dihedral.cpp
@ -36,6 +36,7 @@ Dihedral::Dihedral(LAMMPS *lmp) : Pointers(lmp)

  allocated = 0;
  suffix_flag = Suffix::NONE;
+  born_enable = 0;

  maxeatom = maxvatom = maxcvatom = 0;
  eatom = nullptr;