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FIX: fix a bug of uninit variable in line search #5695

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FIX: fix a bug of uninit variable in line search #5695

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f2e5be0
fix a bug of uninit variable in line search
goodchong Dec 6, 2024
d29753f
[pre-commit.ci lite] apply automatic fixes
pre-commit-ci-lite[bot] Dec 6, 2024
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31 changes: 20 additions & 11 deletions source/module_relax/relax_new/line_search.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,8 @@ bool Line_Search::line_search(
double & xnew, //the next point that we want to try
const double conv_thr)
{
if(restart) ls_step = 0;
if(restart) { ls_step = 0;
}

if(ls_step == 0) //first point: make a trial step into trial direction
{
Expand Down Expand Up @@ -105,7 +106,8 @@ bool Line_Search::third_order(
}

dmoveh = -fa/(fab-fa)/2.0;
if(dmoveh<0) dmoveh = 4.0;
if(dmoveh<0) { dmoveh = 4.0;
}

if(dmove > 2.0*dmoveh || dmoveh > 2.0*dmove ||
(fa*fb > 0 && dmove < 1.0) ||
Expand All @@ -115,11 +117,13 @@ bool Line_Search::third_order(
}
} //end anharmonic case

if(dmove > 4.0) dmove = 4.0;
if(dmove > 4.0) { dmove = 4.0;
}
xnew = dmove +xa;

double dy = (fb+(fab-fb)/(xa-xb)*(dmove-xb))*(dmove-xb);
if(std::abs(dy)<conv_thr) return true;
if(std::abs(dy)<conv_thr) { return true;
}

ls_step ++;
return false;
Expand All @@ -140,7 +144,8 @@ void Line_Search::init_brent(
xb = x;
yb = y;
fb = f;
if(fa*fb>0) bracked = false;
if(fa*fb>0) { bracked = false;
}
fstart = fa;
}
else // x < b
Expand Down Expand Up @@ -201,7 +206,7 @@ bool Line_Search::brent(
{
ls_step ++;

double xd,xe,xm;
double xd = 0.0,xe = 0.0 ,xm = 0.0;
// if no zero is between xa and xb
if(!bracked)
{
Expand Down Expand Up @@ -239,7 +244,8 @@ bool Line_Search::brent(
p=s*(2.0*xm*qq*(qq-r)-(xb-xa)*(r-1.0));
qq=(qq-1.0)*(r-1.0)*(s-1.0);
}
if(p>0.0) qq=-qq;
if(p>0.0) { qq=-qq;
}
p = std::abs(p);

if( p < std::min(2.0*(xb-xa)*qq-std::abs(tol1*qq) , std::abs(xe*qq)/2.0) )
Expand Down Expand Up @@ -277,7 +283,8 @@ bool Line_Search::brent(
}

xnew = xb;
if(std::abs(dy)<conv_thr) return true;
if(std::abs(dy)<conv_thr) { return true;
}
if(ls_step == 4) //I'm not sure if this is a good choice, but the idea is there should not be so many line search steps
//I feel if the line search does not converge, we'd better change the direction and restart line search
{
Expand Down Expand Up @@ -336,7 +343,8 @@ bool Line_Search::brent(
p=s*(2.0*xm*qq*(qq-r)-(xb-xa)*(r-1.0));
qq=(qq-1.0)*(r-1.0)*(s-1.0);
}
if(p>0.0) qq=-qq;
if(p>0.0) { qq=-qq;
}
p = std::abs(p);

if(2.0*p < std::min( 3.0*xm*qq-std::abs(tol1*qq), std::abs(xe*qq) ) )
Expand Down Expand Up @@ -380,7 +388,8 @@ bool Line_Search::brent(
}

xnew = xb;
if(std::abs(dy)<conv_thr) return true;
if(std::abs(dy)<conv_thr) { return true;
}
if(ls_step == 4)
{
GlobalV::ofs_running << "Too many Brent steps, let's do next CG step" << std::endl;
Expand All @@ -389,4 +398,4 @@ bool Line_Search::brent(
}
return false;
}//end ibrack
}
}
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