| 48 |
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#include "utils/simError.h" |
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#include "types/NonBondedInteractionType.hpp" |
| 50 |
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#include "types/FixedChargeAdapter.hpp" |
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+ |
#include "types/FluctuatingChargeAdapter.hpp" |
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#include "types/MultipoleAdapter.hpp" |
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#include "io/Globals.hpp" |
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#include "nonbonded/SlaterIntegrals.hpp" |
| 55 |
+ |
#include "utils/PhysicalConstants.hpp" |
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|
| 57 |
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|
| 58 |
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namespace OpenMD { |
| 59 |
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|
| 289 |
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|
| 290 |
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if (fca.isFixedCharge()) { |
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electrostaticAtomData.is_Charge = true; |
| 292 |
< |
electrostaticAtomData.charge = fca.getCharge(); |
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> |
electrostaticAtomData.fixedCharge = fca.getCharge(); |
| 293 |
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} |
| 294 |
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|
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MultipoleAdapter ma = MultipoleAdapter(atomType); |
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} |
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} |
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|
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+ |
FluctuatingChargeAdapter fqa = FluctuatingChargeAdapter(atomType); |
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|
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if (fqa.isFluctuatingCharge()) { |
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electrostaticAtomData.is_Fluctuating = true; |
| 320 |
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electrostaticAtomData.electronegativity = fqa.getElectronegativity(); |
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electrostaticAtomData.hardness = fqa.getHardness(); |
| 322 |
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electrostaticAtomData.slaterN = fqa.getSlaterN(); |
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electrostaticAtomData.slaterZeta = fqa.getSlaterZeta(); |
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} |
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|
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pair<map<int,AtomType*>::iterator,bool> ret; |
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ret = ElectrostaticList.insert( pair<int,AtomType*>(atomType->getIdent(), |
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atomType) ); |
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simError(); |
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} |
| 337 |
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|
| 338 |
< |
ElectrostaticMap[atomType] = electrostaticAtomData; |
| 338 |
> |
ElectrostaticMap[atomType] = electrostaticAtomData; |
| 339 |
> |
|
| 340 |
> |
// Now, iterate over all known types and add to the mixing map: |
| 341 |
> |
|
| 342 |
> |
map<AtomType*, ElectrostaticAtomData>::iterator it; |
| 343 |
> |
for( it = ElectrostaticMap.begin(); it != ElectrostaticMap.end(); ++it) { |
| 344 |
> |
AtomType* atype2 = (*it).first; |
| 345 |
> |
ElectrostaticAtomData eaData2 = (*it).second; |
| 346 |
> |
if (eaData2.is_Fluctuating && electrostaticAtomData.is_Fluctuating) { |
| 347 |
> |
|
| 348 |
> |
RealType a = electrostaticAtomData.slaterZeta; |
| 349 |
> |
RealType b = eaData2.slaterZeta; |
| 350 |
> |
int m = electrostaticAtomData.slaterN; |
| 351 |
> |
int n = eaData2.slaterN; |
| 352 |
> |
|
| 353 |
> |
// Create the spline of the coulombic integral for s-type |
| 354 |
> |
// Slater orbitals. Add a 2 angstrom safety window to deal |
| 355 |
> |
// with cutoffGroups that have charged atoms longer than the |
| 356 |
> |
// cutoffRadius away from each other. |
| 357 |
> |
|
| 358 |
> |
RealType rval; |
| 359 |
> |
RealType dr = (cutoffRadius_ + 2.0) / RealType(np_ - 1); |
| 360 |
> |
vector<RealType> rvals; |
| 361 |
> |
vector<RealType> J1vals; |
| 362 |
> |
vector<RealType> J2vals; |
| 363 |
> |
for (int i = 0; i < np_; i++) { |
| 364 |
> |
rval = RealType(i) * dr; |
| 365 |
> |
rvals.push_back(rval); |
| 366 |
> |
J1vals.push_back( sSTOCoulInt( a, b, m, n, rval * PhysicalConstants::angstromsToBohr ) ); |
| 367 |
> |
J2vals.push_back( sSTOCoulInt( b, a, n, m, rval * PhysicalConstants::angstromsToBohr ) ); |
| 368 |
> |
} |
| 369 |
> |
|
| 370 |
> |
CubicSpline* J1 = new CubicSpline(); |
| 371 |
> |
J1->addPoints(rvals, J1vals); |
| 372 |
> |
CubicSpline* J2 = new CubicSpline(); |
| 373 |
> |
J2->addPoints(rvals, J2vals); |
| 374 |
> |
|
| 375 |
> |
pair<AtomType*, AtomType*> key1, key2; |
| 376 |
> |
key1 = make_pair(atomType, atype2); |
| 377 |
> |
key2 = make_pair(atype2, atomType); |
| 378 |
> |
|
| 379 |
> |
Jij[key1] = J1; |
| 380 |
> |
Jij[key2] = J2; |
| 381 |
> |
} |
| 382 |
> |
} |
| 383 |
> |
|
| 384 |
|
return; |
| 385 |
|
} |
| 386 |
|
|
| 471 |
|
bool j_is_Quadrupole = data2.is_Quadrupole; |
| 472 |
|
|
| 473 |
|
if (i_is_Charge) { |
| 474 |
< |
q_i = data1.charge; |
| 474 |
> |
q_i = data1.fixedCharge; |
| 475 |
|
if (idat.excluded) { |
| 476 |
|
*(idat.skippedCharge2) += q_i; |
| 477 |
|
} |
| 509 |
|
} |
| 510 |
|
|
| 511 |
|
if (j_is_Charge) { |
| 512 |
< |
q_j = data2.charge; |
| 512 |
> |
q_j = data2.fixedCharge; |
| 513 |
|
if (idat.excluded) { |
| 514 |
|
*(idat.skippedCharge1) += q_j; |
| 515 |
|
} |
| 1022 |
|
} |
| 1023 |
|
} else if (summationMethod_ == esm_SHIFTED_FORCE || summationMethod_ == esm_SHIFTED_POTENTIAL) { |
| 1024 |
|
if (i_is_Charge) { |
| 1025 |
< |
chg1 = data.charge; |
| 1025 |
> |
chg1 = data.fixedCharge; |
| 1026 |
|
if (screeningMethod_ == DAMPED) { |
| 1027 |
|
self = - 0.5 * (c1c_ + alphaPi_) * chg1 * (chg1 + *(sdat.skippedCharge)) * pre11_; |
| 1028 |
|
} else { |
