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Merge branch 'master' into adaptglok

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This commit is contained in:
Richard Berger
2019-11-27 11:12:00 -05:00
parent 4859f3e534 738f155cc4
commit 489b7eb2a2
2296 changed files with 155183 additions and 17378 deletions
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15
src/min.h
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@ -47,8 +47,8 @@ class Min : protected Pointers {
// methods for spin minimizers
double total_torque();
double inf_torque();
double max_torque();
double inf_torque();
double max_torque();
virtual void init_style() {}
virtual void setup_style() = 0;
@ -64,11 +64,11 @@ class Min : protected Pointers {
int virial_style; // compute virial explicitly or implicitly
int external_force_clear; // clear forces locally or externally
double dmax; // max dist to move any atom in one step
int linestyle; // 0 = backtrack, 1 = quadratic, 2 = forcezero
// 3 = spin_cubic, 4 = spin_none
double dmax; // max dist to move any atom in one step
int linestyle; // 0 = backtrack, 1 = quadratic, 2 = forcezero
// 3 = spin_cubic, 4 = spin_none
int normstyle; // TWO, MAX or INF flag for force norm evaluation
int normstyle; // TWO, MAX or INF flag for force norm evaluation
double dtinit; // store the default timestep
@ -83,11 +83,12 @@ class Min : protected Pointers {
int max_vdotf_negatif; // maximum iteration with v.f > 0.0
int nelist_global,nelist_atom; // # of PE,virial computes to check
int nvlist_global,nvlist_atom;
int nvlist_global,nvlist_atom,ncvlist_atom;
class Compute **elist_global; // lists of PE,virial Computes
class Compute **elist_atom;
class Compute **vlist_global;
class Compute **vlist_atom;
class Compute **cvlist_atom;
int triclinic; // 0 if domain is orthog, 1 if triclinic
int pairflag;