partially adding boxrelax
This commit is contained in:
@ -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;
|
||||
|
||||
Reference in New Issue
Block a user