diff --git a/source/module_relax/relax_new/line_search.cpp b/source/module_relax/relax_new/line_search.cpp index 27772b4d10..fbe27f0f1c 100644 --- a/source/module_relax/relax_new/line_search.cpp +++ b/source/module_relax/relax_new/line_search.cpp @@ -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 { @@ -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) || @@ -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)0) bracked = false; + if(fa*fb>0) { bracked = false; +} fstart = fa; } else // x < b @@ -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) { @@ -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) ) @@ -277,7 +283,8 @@ bool Line_Search::brent( } xnew = xb; - if(std::abs(dy)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) ) ) @@ -380,7 +388,8 @@ bool Line_Search::brent( } xnew = xb; - if(std::abs(dy)