Commit: a06f6a703c951e409bb7e0faa5a177224765cf83 - MolDS (git)

Commit MetaInfo

• Revision: a06f6a703c951e409bb7e0faa5a177224765cf83 (tree)
• Time: 2013-02-28 14:40:47
• Author: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

0-divide is avoided in mathematically exact way.#30045

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1305 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/cndo/Cndo2.cpp

Incremental Difference

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -5136,6 +5136,10 @@ void Cndo2::CalcRotatingMatrix1stDerivatives(double*** rotMat1stDerivatives,
    double r = sqrt( pow(x,2.0) + pow(y,2.0) );
    double R = sqrt( pow(x,2.0) + pow(y,2.0) + pow(z,2.0) );
 
+   if(r==0e0){
+      return;
+   }
+
    // for s-function
    rotMat1stDerivatives[s][s][XAxis] = 0.0;
    rotMat1stDerivatives[s][s][YAxis] = 0.0;
@@ -5206,6 +5210,11 @@ void Cndo2::CalcRotatingMatrix2ndDerivatives(double**** rotMat2ndDerivatives,
    double z = atomB.GetXyz()[2] - atomA.GetXyz()[2];
    double r = sqrt( pow(x,2.0) + pow(y,2.0) );
    double R = sqrt( pow(x,2.0) + pow(y,2.0) + pow(z,2.0) );
+
+   if(r==0e0){
+      return;
+   }
+
    double temp1 = 1.0/(pow(r,3.0)*R) + 1.0/(r*pow(R,3.0));
    double temp2 = 2.0*pow(r*R,-3.0) + 3.0/(pow(r,5.0)*R) + 3.0/(r*pow(R,5.0));
    double temp3 = pow(r*R,-3.0) + 3.0/(r*pow(R,5.0));