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Renamed: adaptglok -> fire2

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jguenole
2019-10-24 14:11:16 +02:00
parent 48967a6fd6 634c0537a1
commit 549c8ee734
283 changed files with 21586 additions and 1543 deletions
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25
src/min.h
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@ -39,8 +39,16 @@ class Min : protected Pointers {
virtual bigint memory_usage() {return 0;}
void modify_params(int, char **);
virtual int modify_param(int, char **) {return 0;}
virtual double fnorm_sqr();
virtual double fnorm_inf();
double fnorm_sqr();
double fnorm_inf();
double fnorm_max();
enum{TWO,MAX,INF};
// methods for spin minimizers
double total_torque();
double inf_torque();
double max_torque();
virtual void init_style() {}
virtual void setup_style() = 0;
@ -56,11 +64,15 @@ 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
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
double dtinit; // store the default timestep
// only for minimize style adaptglok
// only for minimize style fire2
int delaystep; // minium steps of dynamics
double dtgrow,dtshrink; // timestep increase, decrease
double alpha0,alphashrink; // mixing velocities+forces coefficient
@ -115,9 +127,6 @@ class Min : protected Pointers {
virtual double energy_force(int);
virtual void force_clear();
double compute_force_norm_sqr();
double compute_force_norm_inf();
void ev_setup();
void ev_set(bigint);