| 193 |
|
|
| 194 |
|
// throw warning |
| 195 |
|
sprintf( painCave.errMsg, |
| 196 |
< |
"Electrostatic::initialize: dampingAlpha was not specified in the input file.\n" |
| 197 |
< |
"\tA default value of %f (1/ang) will be used for the cutoff of\n\t%f (ang).\n", |
| 196 |
> |
"Electrostatic::initialize: dampingAlpha was not specified in the\n" |
| 197 |
> |
"\tinput file. A default value of %f (1/ang) will be used for the\n" |
| 198 |
> |
"\tcutoff of %f (ang).\n", |
| 199 |
|
dampingAlpha_, cutoffRadius_); |
| 200 |
|
painCave.severity = OPENMD_INFO; |
| 201 |
|
painCave.isFatal = 0; |
| 578 |
|
if (j_is_Charge) { |
| 579 |
|
if (screeningMethod_ == DAMPED) { |
| 580 |
|
// assemble the damping variables |
| 581 |
< |
//res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) ); |
| 582 |
< |
//erfcVal = res.first; |
| 583 |
< |
//derfcVal = res.second; |
| 581 |
> |
res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) ); |
| 582 |
> |
erfcVal = res.first; |
| 583 |
> |
derfcVal = res.second; |
| 584 |
|
|
| 585 |
< |
erfcVal = erfc(dampingAlpha_ * *(idat.rij)); |
| 586 |
< |
derfcVal = - alphaPi_ * exp(-alpha2_ * *(idat.r2)); |
| 585 |
> |
//erfcVal = erfc(dampingAlpha_ * *(idat.rij)); |
| 586 |
> |
//derfcVal = - alphaPi_ * exp(-alpha2_ * *(idat.r2)); |
| 587 |
|
|
| 588 |
|
c1 = erfcVal * riji; |
| 589 |
|
c2 = (-derfcVal + c1) * riji; |
