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root/OpenMD/branches/development/src/nonbonded/Electrostatic.cpp
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Comparing branches/development/src/nonbonded/Electrostatic.cpp (file contents):
Revision 1765 by gezelter, Fri Jun 22 20:01:37 2012 UTC vs.
Revision 1766 by gezelter, Thu Jul 5 17:08:25 2012 UTC

# Line 365 | Line 365 | namespace OpenMD {
365          for (int i = 1; i < np_+1; i++) {
366            rval = RealType(i) * dr;
367            rvals.push_back(rval);
368 <          J1vals.push_back(electrostaticAtomData.hardness * sSTOCoulInt( a, b, m, n, rval * PhysicalConstants::angstromsToBohr ) );
368 >          J1vals.push_back(sSTOCoulInt( a, b, m, n, rval * PhysicalConstants::angstromToBohr ) * PhysicalConstants::hartreeToKcal );
369            // may not be necessary if Slater coulomb integral is symmetric
370 <          J2vals.push_back(eaData2.hardness *  sSTOCoulInt( b, a, n, m, rval * PhysicalConstants::angstromsToBohr ) );
370 >          J2vals.push_back(sSTOCoulInt( b, a, n, m, rval * PhysicalConstants::angstromToBohr ) * PhysicalConstants::hartreeToKcal );
371          }
372  
373          CubicSpline* J1 = new CubicSpline();

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