partially adding boxrelax

This commit is contained in:
Julien Guénolé
2017-08-16 11:48:41 +02:00
parent a438d2c856
commit a2cf4e98b7
3 changed files with 32 additions and 4 deletions

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@ -58,13 +58,17 @@ class Min : protected Pointers {
double dmax; // max dist to move any atom in one step
int linestyle; // 0 = backtrack, 1 = quadratic, 2 = forcezero
// only for min_adaptglok
// only for minimize style adaptglok
int delaystep; // minium steps of dynamics
double dtgrow,dtshrink; // timestep increase, decrease
double alpha0,alphashrink; // mixing velocities+forces coefficient
double tmax,tmin; // timestep multiplicators max, min
int integrator; // Newton integration: euler, leapfrog, verlet...
int halfstepback_flag; // half step backward when v.f <= 0.0
double relaxbox_modulus; // Bulk modulus used for box relax
double relaxbox_rate; // for box relaxation to 0 pressure
int relaxbox_flag; // 1: box relaxation iso; 2: axial
double ptol; // pressure threshold for boxrelax
int nelist_global,nelist_atom; // # of PE,virial computes to check
int nvlist_global,nvlist_atom;