ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/nonbonded/Electrostatic.cpp
(Generate patch)

Comparing:
branches/development/src/nonbonded/Electrostatic.cpp (file contents), Revision 1761 by gezelter, Fri Jun 22 20:01:37 2012 UTC vs.
trunk/src/nonbonded/Electrostatic.cpp (file contents), Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

# Line 53 | Line 53
53   #include "io/Globals.hpp"
54   #include "nonbonded/SlaterIntegrals.hpp"
55   #include "utils/PhysicalConstants.hpp"
56 + #include "math/erfc.hpp"
57  
57 –
58   namespace OpenMD {
59    
60    Electrostatic::Electrostatic(): name_("Electrostatic"), initialized_(false),
# 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();

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines