This commit is contained in:
Julien Guénolé
2017-06-30 18:35:59 +02:00
parent 885c0bbd4b
commit fe940abecf
3 changed files with 61 additions and 1 deletions

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@ -58,6 +58,12 @@ class Min : protected Pointers {
double dmax; // max dist to move any atom in one step
int linestyle; // 0 = backtrack, 1 = quadratic, 2 = forcezero
/* Wolframs include of FIRE parameters */
int DELAYSTEP; // FIRE parameters
double DT_GROW,DT_SHRINK;
double ALPHA0,ALPHA_SHRINK;
double TMAX,TMIN;
int nelist_global,nelist_atom; // # of PE,virial computes to check
int nvlist_global,nvlist_atom;
class Compute **elist_global; // lists of PE,virial Computes