| 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; |
| 1049 |
|
// indirect reaction field terms. |
| 1050 |
|
|
| 1051 |
|
*(idat.vpair) += indirect_vpair; |
| 1052 |
+ |
(*(idat.excludedPot))[ELECTROSTATIC_FAMILY] += epot; |
| 1053 |
|
(*(idat.pot))[ELECTROSTATIC_FAMILY] += indirect_Pot; |
| 1054 |
|
*(idat.f1) += indirect_dVdr; |
| 1055 |
|
|
| 1078 |
|
chg1 += *(sdat.flucQ); |
| 1079 |
|
// dVdFQ is really a force, so this is negative the derivative |
| 1080 |
|
*(sdat.dVdFQ) -= *(sdat.flucQ) * data.hardness + data.electronegativity; |
| 1081 |
+ |
cerr << "dVdFQ harmonic part = " << *(sdat.dVdFQ) << "\n"; |
| 1082 |
|
} |
| 1083 |
|
|
| 1084 |
|
if (summationMethod_ == esm_REACTION_FIELD) { |
