| 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), |
| 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(); |
