fix a bug which causes the accumulation of coreenergies in dmrgscf

sanshar · Mar 27, 2015 · 80843f5 · 80843f5
1 parent 1a9c4b8
commit 80843f5
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/input.C b/input.C
@@ -1457,7 +1457,7 @@ void SpinAdapted::Input::readorbitalsfile(string& orbitalfile, OneElectronArray&
     i = atoi(tok[1].c_str())-offset;j = atoi(tok[2].c_str())-offset;k = atoi(tok[3].c_str())-offset;l = atoi(tok[4].c_str())-offset;
 
     if (i==-1 && j==-1 && k==-1 && l==-1) {
-      coreEnergy += value;
+      coreEnergy = value;
       if (AOrbOffset == 0 && BOrbOffset == 0) //AA
 	{AOrbOffset = 1; BOrbOffset = 1;} //got to BB}
       else if (AOrbOffset == 1 && BOrbOffset == 1) //BB
@@ -1710,7 +1710,7 @@ void SpinAdapted::Input::readorbitalsfile(string& orbitalfile, OneElectronArray&
     value = atof(tok[0].c_str());
     i = atoi(tok[1].c_str())-offset;j = atoi(tok[2].c_str())-offset;k = atoi(tok[3].c_str())-offset;l = atoi(tok[4].c_str())-offset;
     if (i==-1 && j==-1 && k==-1 && l==-1) {
-      coreEnergy += value;
+      coreEnergy = value;
       section += 1;
     } else if (RHF) {
       if (section == 0) { // ccdd