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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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#include "FluctuatingChargePropagator.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "utils/simError.h" |
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#include "utils/PhysicalConstants.hpp" |
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#include "flucq/FluctuatingChargePropagator.hpp" |
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#include "flucq/FluctuatingChargeObjectiveFunction.hpp" |
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#include "optimization/Constraint.hpp" |
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#include "optimization/Problem.hpp" |
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#include "optimization/EndCriteria.hpp" |
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#include "optimization/StatusFunction.hpp" |
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#include "optimization/OptimizationFactory.hpp" |
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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif |
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using namespace QuantLib; |
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namespace OpenMD { |
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|
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void FluctuatingChargePropagator::applyConstraints() { |
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FluctuatingChargePropagator::FluctuatingChargePropagator(SimInfo* info, |
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ForceManager* fm) : |
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info_(info), forceMan_(fm), hasFlucQ_(false) { |
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|
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if (info_->usesFluctuatingCharges()) { |
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if (info_->getNFluctuatingCharges() > 0) { |
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|
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hasFlucQ_ = true; |
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> |
Globals* simParams = info_->getSimParams(); |
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> |
fqParams_ = simParams->getFluctuatingChargeParameters(); |
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fqConstraints_ = new FluctuatingChargeConstraints(info_); |
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|
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} |
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} |
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} |
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> |
|
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> |
void FluctuatingChargePropagator::initialize() { |
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> |
|
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if (!hasFlucQ_) return; |
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SimInfo::MoleculeIterator i; |
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Molecule* mol; |
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Atom* atom; |
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RealType totalFrc, totalMolFrc, constrainedFrc; |
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// accumulate the total system fluctuating charge forces |
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totalFrc = 0.0; |
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for (mol = info_->beginMolecule(i); mol != NULL; |
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mol = info_->nextMolecule(i)) { |
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|
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for (atom = mol->beginFluctuatingCharge(j); atom != NULL; |
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atom = mol->nextFluctuatingCharge(j)) { |
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< |
totalFrc += atom->getFlucQFrc(); |
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> |
atom->setFlucQPos(0.0); |
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> |
atom->setFlucQVel(0.0); |
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} |
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– |
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} |
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#ifdef IS_MPI |
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< |
// in parallel, we need to add up the contributions from all |
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< |
// processors: |
| 97 |
< |
MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &totalFrc, 1, MPI::REALTYPE, |
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< |
MPI::SUM); |
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< |
#endif |
| 100 |
< |
|
| 101 |
< |
// divide by the total number of fluctuating charges: |
| 84 |
< |
totalFrc /= info_->getNFluctuatingCharges(); |
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> |
std::cerr << "doing a minimization\n"; |
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> |
|
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> |
fqConstraints_ = new FluctuatingChargeConstraints(info_); |
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> |
FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, fqConstraints_); |
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> |
DynamicVector<RealType> initCoords = flucQobjf.setInitialCoords(); |
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> |
Problem problem(flucQobjf, *(new NoConstraint()), *(new NoStatus()), initCoords); |
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> |
EndCriteria endCriteria(1000, 100, 1e-5, 1e-5, 1e-5); |
| 101 |
> |
OptimizationMethod* minim = OptimizationFactory::getInstance()->createOptimization("SD", info_); |
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|
| 103 |
< |
for (mol = info_->beginMolecule(i); mol != NULL; |
| 87 |
< |
mol = info_->nextMolecule(i)) { |
| 88 |
< |
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| 89 |
< |
totalMolFrc = 0.0; |
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> |
DumpStatusFunction dsf(info_); // we want a dump file written every iteration |
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|
| 105 |
< |
// molecular constraints can be done with a second loop. |
| 106 |
< |
if (mol->constrainTotalCharge()) { |
| 107 |
< |
for (atom = mol->beginFluctuatingCharge(j); atom != NULL; |
| 108 |
< |
atom = mol->nextFluctuatingCharge(j)) { |
| 95 |
< |
totalMolFrc += atom->getFlucQFrc(); |
| 96 |
< |
} |
| 97 |
< |
totalMolFrc /= mol->getNFluctuatingCharges(); |
| 98 |
< |
} |
| 99 |
< |
|
| 105 |
> |
minim->minimize(problem, endCriteria); |
| 106 |
> |
cerr << "Finished minimization\n"; |
| 107 |
> |
for (mol = info_->beginMolecule(i); mol != NULL; |
| 108 |
> |
mol = info_->nextMolecule(i)) { |
| 109 |
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for (atom = mol->beginFluctuatingCharge(j); atom != NULL; |
| 110 |
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atom = mol->nextFluctuatingCharge(j)) { |
| 111 |
< |
constrainedFrc = atom->getFlucQFrc() - totalFrc - totalMolFrc; |
| 112 |
< |
atom->setFlucQFrc(constrainedFrc); |
| 104 |
< |
} |
| 111 |
> |
cerr << atom->getType() << "\tQ Pos: " << atom->getFlucQPos() << "\n"; |
| 112 |
> |
} |
| 113 |
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} |
| 114 |
+ |
// std::cerr << "after minim\n"; |
| 115 |
+ |
// for (mol = info_->beginMolecule(i); mol != NULL; |
| 116 |
+ |
// mol = info_->nextMolecule(i)) { |
| 117 |
+ |
// for (atom = mol->beginFluctuatingCharge(j); atom != NULL; |
| 118 |
+ |
// atom = mol->nextFluctuatingCharge(j)) { |
| 119 |
+ |
// cerr << "q = " << atom->getFlucQPos(0.0) << "\n"; |
| 120 |
+ |
// } |
| 121 |
+ |
// } |
| 122 |
+ |
|
| 123 |
+ |
|
| 124 |
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} |
| 125 |
+ |
|
| 126 |
+ |
|
| 127 |
+ |
void FluctuatingChargePropagator::applyConstraints() { |
| 128 |
+ |
if (!hasFlucQ_) return; |
| 129 |
+ |
|
| 130 |
+ |
fqConstraints_->applyConstraints(); |
| 131 |
+ |
} |
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} |
