Changeset 97c751

Timestamp:

Feb 9, 2009, 11:17:28 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

f23d7d

Parents:

dafe43

git-author:

Frederik Heber <heber@…> (02/09/09 23:16:19)

git-committer:

Frederik Heber <heber@…> (02/09/09 23:17:28)

Message:

Chi integration had some copy&paste error

Location:

molecuilder/src

Files:

• analyzer.cpp (modified) (3 diffs)
• joiner.cpp (modified) (2 diffs)

molecuilder/src/analyzer.cpp

@@ -177 +177 @@
     output << endl;
 
-    output << endl << "Total Chis" << endl << "===============" << endl << Chi.Header[Hessian.MatrixCounter] << endl;
+    output << endl << "Total Chis" << endl << "===============" << endl << Chi.Header[Chi.MatrixCounter] << endl;
     for(int j=0;j<Chi.RowCounter[Chi.MatrixCounter];j++) {
-      for(int k=0;k<Chi.ColumnCounter[Chi.MatrixCounter];k++)
+      for(int k=0;k<Chi.ColumnCounter;k++)
         output << scientific << Chi.Matrix[ Chi.MatrixCounter ][j][k] << "\t";
       output << endl;
@@ -187 +187 @@
     output << endl << "Total Chis PAS" << endl << "===============" << endl << ChiPAS.Header[ChiPAS.MatrixCounter] << endl;
     for(int j=0;j<ChiPAS.RowCounter[ChiPAS.MatrixCounter];j++) {
-      for(int k=0;k<ChiPAS.ColumnCounter[ChiPAS.MatrixCounter];k++)
+      for(int k=0;k<ChiPAS.ColumnCounter;k++)
         output << scientific << ChiPAS.Matrix[ ChiPAS.MatrixCounter ][j][k] << "\t";
       output << endl;
@@ -265 +265 @@
     for(int j=0;j<ChiPAS.RowCounter[ChiPAS.MatrixCounter];j++) {
       output << j << "\t";
-      for(int k=0;k<ChiPAS.ColumnCounter[ChiPAS.MatrixCounter];k++)
+      for(int k=0;k<ChiPAS.ColumnCounter;k++)
         output << scientific <<  ChiPAS.Matrix[ ChiPAS.MatrixCounter ][j][k] << "\t"; //*(((k>1) && (k<6))? 1.e6 : 1.) << "\t";
       output << endl;

molecuilder/src/joiner.cpp

@@ -85 +85 @@
     if(!Shielding.ParseIndices(argv[1])) return 1;
     if(!ShieldingPAS.ParseIndices(argv[1])) return 1;
-    if(!Chi.ParseIndices(argv[1])) return 1;
-    if(!ChiPAS.ParseIndices(argv[1])) return 1;
+    if(!Chi.ParseIndices()) return 1;
+    if(!ChiPAS.ParseIndices()) return 1;
   }
 
@@ -137 +137 @@
       if (!ShieldingPAS.SumSubForces(ShieldingPASFragments, KeySet, BondOrder, 1.)) return 1;
       if (!ChiFragments.SumSubManyBodyTerms(Chi, KeySet, BondOrder)) return 1;
-      if (!Chi.SumSubForces(ChiFragments, KeySet, BondOrder, 1.)) return 1;
+      if (!Chi.SumSubEnergy(ChiFragments, NULL, KeySet, BondOrder, 1.)) return 1;
       if (!ChiPASFragments.SumSubManyBodyTerms(ChiPAS, KeySet, BondOrder)) return 1;
-      if (!ChiPAS.SumSubForces(ChiPASFragments, KeySet, BondOrder, 1.)) return 1;
+      if (!ChiPAS.SumSubEnergy(ChiPASFragments, NULL,KeySet, BondOrder, 1.)) return 1;
     }