tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge pull request #809 from Jc11235/fix_neb_old_tangent_implementation

Browse Source 
added old tangent to fix_neb for AGNI potential
This commit is contained in:
Steve Plimpton
2018-02-21 09:49:39 -07:00
committed by GitHub
parent a3cd600052 a672874186
commit d9d072df65
1 changed files with 5 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
src/REPLICA/fix_neb.cpp
View File

@ -425,10 +425,14 @@ void FixNEB::min_post_force(int vflag)
tangent[i][0] = vmax*delxn + vmin*delxp;
tangent[i][1] = vmax*delyn + vmin*delyp;
tangent[i][2] = vmax*delzn + vmin*delzp;
} else {
} else if (vnext < vprev) {
tangent[i][0] = vmin*delxn + vmax*delxp;
tangent[i][1] = vmin*delyn + vmax*delyp;
tangent[i][2] = vmin*delzn + vmax*delzp;
} else { // vnext == vprev, e.g. for potentials that do not compute an energy
tangent[i][0] = delxn + delxp;
tangent[i][1] = delyn + delyp;
tangent[i][2] = delzn + delzp;
}
}