| 321 |
|
electrostaticAtomData.hardness = fqa.getHardness(); |
| 322 |
|
electrostaticAtomData.slaterN = fqa.getSlaterN(); |
| 323 |
|
electrostaticAtomData.slaterZeta = fqa.getSlaterZeta(); |
| 324 |
+ |
} else { |
| 325 |
+ |
electrostaticAtomData.is_Fluctuating = false; |
| 326 |
|
} |
| 327 |
|
|
| 328 |
|
pair<map<int,AtomType*>::iterator,bool> ret; |
| 366 |
|
rval = RealType(i) * dr; |
| 367 |
|
rvals.push_back(rval); |
| 368 |
|
J1vals.push_back( sSTOCoulInt( a, b, m, n, rval * PhysicalConstants::angstromsToBohr ) ); |
| 369 |
+ |
// may not be necessary if Slater coulomb integral is symmetric |
| 370 |
|
J2vals.push_back( sSTOCoulInt( b, a, n, m, rval * PhysicalConstants::angstromsToBohr ) ); |
| 371 |
|
} |
| 372 |
|
|
| 450 |
|
Vector3d indirect_duduz_i(V3Zero), indirect_duduz_j(V3Zero); |
| 451 |
|
|
| 452 |
|
pair<RealType, RealType> res; |
| 453 |
+ |
|
| 454 |
+ |
// splines for coulomb integrals |
| 455 |
+ |
CubicSpline* J1; |
| 456 |
+ |
CubicSpline* J2; |
| 457 |
|
|
| 458 |
|
if (!initialized_) initialize(); |
| 459 |
|
|
| 471 |
|
bool i_is_Dipole = data1.is_Dipole; |
| 472 |
|
bool i_is_SplitDipole = data1.is_SplitDipole; |
| 473 |
|
bool i_is_Quadrupole = data1.is_Quadrupole; |
| 474 |
+ |
bool i_is_Fluctuating = data1.is_Fluctuating; |
| 475 |
|
|
| 476 |
|
bool j_is_Charge = data2.is_Charge; |
| 477 |
|
bool j_is_Dipole = data2.is_Dipole; |
| 478 |
|
bool j_is_SplitDipole = data2.is_SplitDipole; |
| 479 |
|
bool j_is_Quadrupole = data2.is_Quadrupole; |
| 480 |
+ |
bool j_is_Fluctuating = data2.is_Fluctuating; |
| 481 |
|
|
| 482 |
|
if (i_is_Charge) { |
| 483 |
|
q_i = data1.fixedCharge; |
| 484 |
+ |
|
| 485 |
+ |
if (i_is_Fluctuating) { |
| 486 |
+ |
q_i += *(idat.flucQ1); |
| 487 |
+ |
} |
| 488 |
+ |
|
| 489 |
|
if (idat.excluded) { |
| 490 |
|
*(idat.skippedCharge2) += q_i; |
| 491 |
|
} |
| 524 |
|
|
| 525 |
|
if (j_is_Charge) { |
| 526 |
|
q_j = data2.fixedCharge; |
| 527 |
+ |
|
| 528 |
+ |
if (i_is_Fluctuating) |
| 529 |
+ |
q_j += *(idat.flucQ2); |
| 530 |
+ |
|
| 531 |
|
if (idat.excluded) { |
| 532 |
|
*(idat.skippedCharge1) += q_j; |
| 533 |
|
} |
| 565 |
|
duduz_j = V3Zero; |
| 566 |
|
} |
| 567 |
|
|
| 568 |
+ |
if (i_is_Fluctuating && j_is_Fluctuating) { |
| 569 |
+ |
J1 = Jij[idat.atypes]; |
| 570 |
+ |
J2 = Jij[make_pair(idat.atypes.second, idat.atypes.first)]; |
| 571 |
+ |
} |
| 572 |
+ |
|
| 573 |
|
epot = 0.0; |
| 574 |
|
dVdr = V3Zero; |
| 575 |
|
|
| 621 |
|
|
| 622 |
|
vterm = preVal * riji * erfcVal; |
| 623 |
|
dudr = - *(idat.sw) * preVal * c2; |
| 624 |
+ |
|
| 625 |
+ |
} |
| 626 |
|
|
| 627 |
+ |
|
| 628 |
+ |
if (i_is_Fluctuating) { |
| 629 |
+ |
if (!idat.excluded) |
| 630 |
+ |
*(idat.dVdFQ1) += *(idat.sw) * vterm / q_i; |
| 631 |
+ |
else { |
| 632 |
+ |
res = J1->getValueAndDerivativeAt( *(idat.rij) ); |
| 633 |
+ |
*(idat.dVdFQ1) += pre11_ * res.first * q_j; |
| 634 |
+ |
} |
| 635 |
|
} |
| 636 |
+ |
if (j_is_Fluctuating) { |
| 637 |
+ |
if (!idat.excluded) |
| 638 |
+ |
*(idat.dVdFQ2) += *(idat.sw) * vterm / q_j; |
| 639 |
+ |
else { |
| 640 |
+ |
res = J2->getValueAndDerivativeAt( *(idat.rij) ); |
| 641 |
+ |
*(idat.dVdFQ2) += pre11_ * res.first * q_i; |
| 642 |
+ |
} |
| 643 |
+ |
} |
| 644 |
|
|
| 645 |
|
vpair += vterm; |
| 646 |
|
epot += *(idat.sw) * vterm; |
