Commit: 797e548630e2f31cedb223bdab66fa1ca448b061 - MolDS (git)

Commit MetaInfo

• Révision: 797e548630e2f31cedb223bdab66fa1ca448b061 (tree)
• l'heure: 2014-01-17 13:05:04
• Auteur: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Message de Log

Refactoring: Add commnets for d-orbital.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1652 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/mndo/Mndo.cpp
• modified: src/zindo/ZindoS.cpp

Modification

--- a/src/mndo/Mndo.cpp
+++ b/src/mndo/Mndo.cpp
@@ -3554,6 +3554,7 @@ void Mndo::CalcTwoElecsTwoAtomCores(double****** twoElecsTwoAtomCores,
       throw MolDSException(this->errorMessageCalcTwoElecsTwoAtomCoresNullMatrix);
    }
 #endif
+   OrbitalType twoElecLimit = dxy;
    int totalNumberAtoms = molecule.GetAtomVect().size();
    MallocerFreer::GetInstance()->Initialize<double>(twoElecsTwoAtomCores, 
                                                     totalNumberAtoms,
@@ -3623,7 +3624,6 @@ void Mndo::CalcTwoElecsTwoAtomCores(double****** twoElecsTwoAtomCores,
       if(errorStream.str().empty()){
          if(a<totalNumberAtoms-1){
             int b = a+1;
-            OrbitalType twoElecLimit = dxy;
             int numBuff = (twoElecLimit+1)*twoElecLimit/2;
             int num = (totalNumberAtoms-b)*numBuff*numBuff;
             asyncCommunicator.SetBroadcastedMessage(&this->twoElecsTwoAtomCoresMpiBuff[a][b][0][0], num, calcRank);
@@ -3674,6 +3674,7 @@ void Mndo::CalcTwoElecsAtomEpcCores(double****** twoElecsAtomEpcCores,
 #endif
    int totalNumberAtoms = molecule.GetAtomVect().size();
    int totalNumberEpcs  = molecule.GetEpcVect().size();
+   OrbitalType twoElecLimit = dxy;
    MallocerFreer::GetInstance()->Initialize<double>(twoElecsAtomEpcCores, 
                                                     totalNumberAtoms,
                                                     totalNumberEpcs,
@@ -3745,7 +3746,6 @@ void Mndo::CalcTwoElecsAtomEpcCores(double****** twoElecsAtomEpcCores,
       if(errorStream.str().empty()){
          if(a<totalNumberAtoms-1){
             int b = 0;
-            OrbitalType twoElecLimit = dxy;
             int numBuff = (twoElecLimit+1)*twoElecLimit/2;
             int num = totalNumberEpcs*numBuff*numBuff;
             asyncCommunicator.SetBroadcastedMessage(&this->twoElecsAtomEpcCoresMpiBuff[a][b][0][0], num, calcRank);
@@ -4726,6 +4726,7 @@ void Mndo::RotateDiatomicTwoElecsTwoCores2ndDerivativesToSpaceFrame(
 // See Apendix in [DT_1977]
 // Orbital mu and nu belong atom A, 
 // orbital lambda and sigma belong atomB.
+// d-orbital can not be calculated.
 double Mndo::GetNddoRepulsionIntegral(const Atom& atomA, 
                                       OrbitalType mu, 
                                       OrbitalType nu,

--- a/src/zindo/ZindoS.cpp
+++ b/src/zindo/ZindoS.cpp
@@ -610,6 +610,7 @@ double ZindoS::GetNishimotoMatagaTwoEleInt(const Atom& atomA, OrbitalType orbita
       gammaAA = atomA.GetZindoF0ss();
    }
    /*
+   // ToDo: d-orbitals.
    else if(orbitalA == dxy ||
            orbitalA == dyz ||
            orbitalA == dzz ||
@@ -634,6 +635,7 @@ double ZindoS::GetNishimotoMatagaTwoEleInt(const Atom& atomA, OrbitalType orbita
       gammaBB = atomB.GetZindoF0ss();
    }
    /*
+   // ToDo: d-orbitals.
    else if(orbitalB == dxy ||
            orbitalB == dyz ||
            orbitalB == dzz ||
@@ -684,6 +686,7 @@ double ZindoS::GetNishimotoMatagaTwoEleInt1stDerivative(const Atom& atomA,
       gammaAA = atomA.GetZindoF0ss();
    }
    /*
+   // ToDo: d-orbitals.
    else if(orbitalA == dxy ||
            orbitalA == dyz ||
            orbitalA == dzz ||
@@ -708,6 +711,7 @@ double ZindoS::GetNishimotoMatagaTwoEleInt1stDerivative(const Atom& atomA,
       gammaBB = atomB.GetZindoF0ss();
    }
    /*
+   // ToDo: d-orbitals.
    else if(orbitalB == dxy ||
            orbitalB == dyz ||
            orbitalB == dzz ||