First commit of the Elastic constant computation compute modification

This commit is contained in:
Germain Clavier
2022-01-20 09:52:24 +01:00
parent e1d028ec88
commit f420bce07e
15 changed files with 1123 additions and 0 deletions

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@ -58,6 +58,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
comm_forward = comm_reverse = comm_reverse_off = 0;
single_enable = 1;
born_enable = 0;
single_hessian_enable = 0;
restartinfo = 1;
respa_enable = 0;