Add relax_box function. Adapted documentation.

This commit is contained in:
Julien Guénolé
2017-08-11 13:39:13 +02:00
parent 8053375a72
commit d156263f54
6 changed files with 119 additions and 6 deletions

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@ -63,7 +63,10 @@ class Min : protected Pointers {
double alpha0,alpha_shrink; // mixing velocities+forces coefficient (adaptglok)
double tmax,tmin; // timestep max, min (adaptglok)
int integrator; // choose the style of time integrator (adaptglok)
double relaxbox_modulus; // Bulk modulus used for box relax (for adaptglok)
double relaxbox_rate; // for box relaxation to 0 pressure (for adaptglok)
int halfstepback_flag; // 1: half step backward when v.f <= 0.0 (adaptglok)
int relaxbox_flag; // 1: box relaxation iso; 2: axial
int nelist_global,nelist_atom; // # of PE,virial computes to check
int nvlist_global,nvlist_atom;