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JGHan7 · JGHan7 · commit a45138b02051 · 2024-10-25T17:56:07.000+08:00
diff --git a/source/module_rdmft/rdmft.cpp b/source/module_rdmft/rdmft.cpp
@@ -850,6 +850,7 @@ void RDMFT<TK, TR>::cal_Energy(const int cal_type)
         E_RDMFT[1] = getEnergy(Ehartree_n_k);
 
         // for Exc
+        E_RDMFT[2] = 0.0;
 #ifdef __EXX
         if( GlobalC::exx_info.info_global.cal_exx )
         {
@@ -860,7 +861,6 @@ void RDMFT<TK, TR>::cal_Energy(const int cal_type)
             Parallel_Reduce::reduce_all(E_RDMFT[2]);
         }
 #endif
-        // the initial value of E_RDMFT[2] is 0.0
         E_RDMFT[2] += etxc;
 
         // add up the results obtained by all processors, or we can do reduce_all(wfcHwfc_) before add_wg() used for Etotal to replace it

Original file line number	Diff line number	Diff line change
`@@ -850,6 +850,7 @@ void RDMFT<TK, TR>::cal_Energy(const int cal_type)`
`850`	`850`	`E_RDMFT[1] = getEnergy(Ehartree_n_k);`
`851`	`851`
`852`	`852`	`// for Exc`
	`853`	`+ E_RDMFT[2] = 0.0;`
`853`	`854`	`#ifdef __EXX`
`854`	`855`	`if( GlobalC::exx_info.info_global.cal_exx )`
`855`	`856`	`{`
`@@ -860,7 +861,6 @@ void RDMFT<TK, TR>::cal_Energy(const int cal_type)`
`860`	`861`	`Parallel_Reduce::reduce_all(E_RDMFT[2]);`
`861`	`862`	`}`
`862`	`863`	`#endif`
`863`		`- // the initial value of E_RDMFT[2] is 0.0`
`864`	`864`	`E_RDMFT[2] += etxc;`
`865`	`865`
`866`	`866`	`// add up the results obtained by all processors, or we can do reduce_all(wfcHwfc_) before add_wg() used for Etotal to replace it`