details

lyb9812 · lyb9812 · commit d38224d10d17 · 2025-09-28T00:47:04.000+08:00
diff --git a/source/source_esolver/esolver_of_tddft.cpp b/source/source_esolver/esolver_of_tddft.cpp
@@ -77,8 +77,6 @@ void ESolver_OF_TDDFT::runner(UnitCell& ucell, const int istep)
             // find the optimization direction and step lenghth theta according to the potential
             this->optimize(ucell);
 
-            std::cout<<"optimize------"<<std::endl;
-
             // update the rho and phi based on the direction and theta
             this->update_rho();
 
@@ -102,7 +100,7 @@ void ESolver_OF_TDDFT::runner(UnitCell& ucell, const int istep)
         {
             for (int ir = 0; ir < this->pw_rho->nrxx; ++ir)
             {
-                pphi_[is][ir]=abs(pphi_td[is][ir]);
+                pphi_[is][ir]=std::abs(pphi_td[is][ir]);
             }
         }
         conv_esolver=true;

Original file line number	Diff line number	Diff line change
`@@ -77,8 +77,6 @@ void ESolver_OF_TDDFT::runner(UnitCell& ucell, const int istep)`
`77`	`77`	`// find the optimization direction and step lenghth theta according to the potential`
`78`	`78`	`this->optimize(ucell);`
`79`	`79`
`80`		`- std::cout<<"optimize------"<<std::endl;`
`81`		`-`
`82`	`80`	`// update the rho and phi based on the direction and theta`
`83`	`81`	`this->update_rho();`
`84`	`82`
`@@ -102,7 +100,7 @@ void ESolver_OF_TDDFT::runner(UnitCell& ucell, const int istep)`
`102`	`100`	`{`
`103`	`101`	`for (int ir = 0; ir < this->pw_rho->nrxx; ++ir)`
`104`	`102`	`{`
`105`		`- pphi_[is][ir]=abs(pphi_td[is][ir]);`
	`103`	`+ pphi_[is][ir]=std::abs(pphi_td[is][ir]);`
`106`	`104`	`}`
`107`	`105`	`}`
`108`	`106`	`conv_esolver=true;`