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Commit JT 092419

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- added inf norm option
This commit is contained in:
julient31
2019-09-24 13:58:56 -06:00
parent a0f0c23578
commit d9306a5865
12 changed files with 94 additions and 20 deletions
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8
src/min.h
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@ -43,11 +43,12 @@ class Min : protected Pointers {
double fnorm_inf();
double fnorm_max();
enum{TWO,MAX};
enum{TWO,MAX,INF};
// methods for spin minimizers
double max_torque();
double total_torque();
double inf_torque();
double max_torque();
virtual void init_style() {}
virtual void setup_style() = 0;
@ -67,8 +68,7 @@ class Min : protected Pointers {
int linestyle; // 0 = backtrack, 1 = quadratic, 2 = forcezero
// 3 = spin_cubic, 4 = spin_none
int normstyle; // TWO or MAX flag for force norm evaluation
// int normstyle; // 0 = Euclidean norm, 1 = inf. norm
int normstyle; // TWO, MAX or INF flag for force norm evaluation
int nelist_global,nelist_atom; // # of PE,virial computes to check
int nvlist_global,nvlist_atom;