Changeset d87482 for molecuilder/src/joiner.cpp

Timestamp:

Oct 18, 2008, 2:06:51 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

b4c71a

Parents:

59f86c

Message:

Introduced new class HessianMatrix derived from MatrixContainer, which shall contain the hessians calculated by mpqc.

File:

• molecuilder/src/joiner.cpp (modified) (10 diffs)

molecuilder/src/joiner.cpp

@@ -19 +19 @@
   periodentafel *periode = NULL; // and a period table of all elements
   EnergyMatrix Energy;
+  EnergyMatrix EnergyFragments;
+  
   EnergyMatrix Hcorrection;
+  EnergyMatrix HcorrectionFragments;
+  
   ForceMatrix Force;
-  EnergyMatrix EnergyFragments;
-  EnergyMatrix HcorrectionFragments;
   ForceMatrix ForceFragments;
+
+  HessianMatrix Hessian;
+  HessianMatrix HessianFragments;
+  
   ForceMatrix Shielding;
   ForceMatrix ShieldingPAS;
@@ -32 +38 @@
   char *dir = NULL;
   bool Hcorrected = true;
+  bool NoHessian = false;
 
   cout << "Joiner" << endl;
@@ -63 +70 @@
   Hcorrected = Hcorrection.ParseFragmentMatrix(argv[1], "", HCORRECTIONSUFFIX, 0,0);
   if (!Force.ParseFragmentMatrix(argv[1], dir, ForcesSuffix, 0,0)) return 1;
+  if (!Hessian.ParseFragmentMatrix(argv[1], dir, HessianSuffix, 0,0)) {
+    NoHessian = true;
+    cout << "No hessian matrices found, skipping those.";
+  }
   if (periode != NULL) { // also look for PAS values
     if (!Shielding.ParseFragmentMatrix(argv[1], dir, ShieldingSuffix, 1, 0)) return 1;
@@ -74 +85 @@
   // ---------- Parse the Force indices into an array ---------------
   if (!Force.ParseIndices(argv[1])) return 1;
+
+  // ---------- Parse the Hessian (=force) indices into an array ---------------
+  if (!Hessian.ParseIndices(argv[1])) return 1;
 
   // ---------- Parse the shielding indices into an array ---------------
@@ -88 +102 @@
   if (Hcorrected)  HcorrectionFragments.AllocateMatrix(Hcorrection.Header, Hcorrection.MatrixCounter, Hcorrection.RowCounter, Hcorrection.ColumnCounter);
   if (!ForceFragments.AllocateMatrix(Force.Header, Force.MatrixCounter, Force.RowCounter, Force.ColumnCounter)) return 1;
+  if (!NoHessian)
+    if (!HessianFragments.AllocateMatrix(Hessian.Header, Hessian.MatrixCounter, Hessian.RowCounter, Hessian.ColumnCounter)) return 1;
   if (periode != NULL) { // also look for PAS values
     if (!ShieldingFragments.AllocateMatrix(Shielding.Header, Shielding.MatrixCounter, Shielding.RowCounter, Shielding.ColumnCounter)) return 1;
@@ -96 +112 @@
   if(!Energy.SetLastMatrix(0., 0)) return 1;
   if(!Force.SetLastMatrix(0., 2)) return 1;
+  if (!NoHessian)
+    if (!Hessian.SetLastMatrix(0., 0)) return 1;
   if (periode != NULL) { // also look for PAS values
     if(!Shielding.SetLastMatrix(0., 2)) return 1;
@@ -118 +136 @@
     if (!ForceFragments.SumSubManyBodyTerms(Force, KeySet, BondOrder)) return 1;
     if (!Force.SumSubForces(ForceFragments, KeySet, BondOrder, 1.)) return 1;
+    // --------- sum up Hessian --------------------
+    if (!NoHessian) {
+      cout << "Summing Hessian of order " << BondOrder+1 << " ..." << endl;
+      if (!HessianFragments.SumSubManyBodyTerms(Hessian, KeySet, BondOrder)) return 1;
+      if (!Hessian.SumSubHessians(HessianFragments, KeySet, BondOrder, 1.)) return 1;
+    }
     if (periode != NULL) { // also look for PAS values
       cout << "Summing shieldings of order " << BondOrder+1 << " ..." << endl;
@@ -134 +158 @@
     // forces
     if (!Force.WriteLastMatrix(argv[1], (prefix.str()).c_str(), ForcesSuffix)) return 1;
+    // hessian
+    if (!Hessian.WriteLastMatrix(argv[1], (prefix.str()).c_str(), HessianSuffix)) return 1;
     // shieldings
     if (periode != NULL) { // also look for PAS values
@@ -153 +179 @@
   if (!ForceFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
   if (!CreateDataFragment(EnergyFragments, KeySet, argv[1], FRAGMENTPREFIX ENERGYPERFRAGMENT, "fragment energy versus the Fragment No", "today", CreateEnergy)) return 1;
+  if (!NoHessian) {
+    prefix.str(" ");
+    prefix << dir << HessianFragmentSuffix;
+    if (!HessianFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
+  }
   if (periode != NULL) { // also look for PAS values
     prefix.str(" ");
@@ -166 +197 @@
   if (Hcorrected) Hcorrection.WriteLastMatrix(argv[1], dir, HcorrectionFragmentSuffix);
   if (!Force.WriteLastMatrix(argv[1], dir, ForceFragmentSuffix)) return 1;
+  if (!NoHessian)
+    if (!Hessian.WriteLastMatrix(argv[1], dir, HessianFragmentSuffix)) return 1;
   if (periode != NULL) { // also look for PAS values
     if (!Shielding.WriteLastMatrix(argv[1], dir, ShieldingFragmentSuffix)) return 1;