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alxvov
2019-07-26 16:30:38 +00:00
parent 883f6d1e8d
commit 7e5c293a23
3 changed files with 3 additions and 3 deletions
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1
src/SPIN/min_spin_oso_cg.cpp
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@ -512,7 +512,6 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out)
void MinSpinOSO_CG::vm3(const double *m, const double *v, double *out)
{
for(int i = 0; i < 3; i++){
//out[i] *= 0.0;
out[i] = 0.0;
for(int j = 0; j < 3; j++)
out[i] += *(m + 3 * j + i) * v[j];

3
src/SPIN/min_spin_oso_lbfgs.cpp
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@ -645,7 +645,6 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out)
void MinSpinOSO_LBFGS::vm3(const double *m, const double *v, double *out)
{
for(int i = 0; i < 3; i++){
//out[i] *= 0.0;
out[i] = 0.0;
for(int j = 0; j < 3; j++)
out[i] += *(m + 3 * j + i) * v[j];
@ -760,7 +759,7 @@ int MinSpinOSO_LBFGS::awc(double der_phi_0, double phi_0, double der_phi_j, doub
double delta = 0.1;
double sigma = 0.9;
if ((phi_j<=phi_0+eps*fabs(phi_0)) &&
if ((phi_j<=phi_0+eps*fabs(phi_0)) &&
((2.0*delta-1.0) * der_phi_0>=der_phi_j) &&
(der_phi_j>=sigma*der_phi_0))
return 1;

2
src/min.cpp
View File

@ -653,6 +653,8 @@ void Min::modify_params(int narg, char **arg)
if (strcmp(arg[iarg+1],"backtrack") == 0) linestyle = 0;
else if (strcmp(arg[iarg+1],"quadratic") == 0) linestyle = 1;
else if (strcmp(arg[iarg+1],"forcezero") == 0) linestyle = 2;
else if (strcmp(arg[iarg+1],"spin_cubic") == 0) linestyle = 3;
else if (strcmp(arg[iarg+1],"spin_none") == 0) linestyle = 4;
else error->all(FLERR,"Illegal min_modify command");
iarg += 2;
} else {