fixcode

Fei Yang · Fei Yang · commit a90e5c33aad5 · 2025-10-10T13:27:43.000+08:00
diff --git a/source/source_relax/bfgs.cpp b/source/source_relax/bfgs.cpp
@@ -229,7 +229,8 @@ void BFGS::Update(std::vector<double>& pos,
             dpos[iat * 3 + 2] = move_ion_dr.z ;
         }
     }
-    if(*max_element(dpos.begin(), dpos.end()) < 1e-7)
+    double threshold=1e-7;
+    if(*max_element(dpos.begin(), dpos.end()) < threshold)
     {
         return;
     } 
@@ -251,7 +252,8 @@ void BFGS::DetermineStep(std::vector<double>& steplength,
 {
     std::vector<double>::iterator maxsteplength = max_element(steplength.begin(), steplength.end());
     double a = *maxsteplength;
-    assert(a > 1e-10);
+    double threshold=1e-10;
+    assert(a > threshold);
     if(a >= maxstep)
     {
         double scale = maxstep / a;

Original file line number	Diff line number	Diff line change
`@@ -229,7 +229,8 @@ void BFGS::Update(std::vector<double>& pos,`
`229`	`229`	`dpos[iat * 3 + 2] = move_ion_dr.z ;`
`230`	`230`	`}`
`231`	`231`	`}`
`232`		`- if(*max_element(dpos.begin(), dpos.end()) < 1e-7)`
	`232`	`+ double threshold=1e-7;`
	`233`	`+ if(*max_element(dpos.begin(), dpos.end()) < threshold)`
`233`	`234`	`{`
`234`	`235`	`return;`
`235`	`236`	`}`
`@@ -251,7 +252,8 @@ void BFGS::DetermineStep(std::vector<double>& steplength,`
`251`	`252`	`{`
`252`	`253`	`std::vector<double>::iterator maxsteplength = max_element(steplength.begin(), steplength.end());`
`253`	`254`	`double a = *maxsteplength;`
`254`		`- assert(a > 1e-10);`
	`255`	`+ double threshold=1e-10;`
	`256`	`+ assert(a > threshold);`
`255`	`257`	`if(a >= maxstep)`
`256`	`258`	`{`
`257`	`259`	`double scale = maxstep / a;`