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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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> |
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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif |
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|
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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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> |
info_(info), hasFlucQ_(false), forceMan_(NULL) { |
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> |
|
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> |
Globals* simParams = info_->getSimParams(); |
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> |
fqParams_ = simParams->getFluctuatingChargeParameters(); |
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> |
} |
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> |
|
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> |
void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) { |
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> |
forceMan_ = forceMan; |
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} |
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> |
|
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> |
void FluctuatingChargePropagator::initialize() { |
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> |
|
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> |
if (info_->usesFluctuatingCharges()) { |
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> |
if (info_->getNFluctuatingCharges() > 0) { |
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> |
hasFlucQ_ = true; |
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> |
fqConstraints_ = new FluctuatingChargeConstraints(info_); |
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> |
} |
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> |
} |
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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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– |
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for (mol = info_->beginMolecule(i); mol != NULL; |
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mol = info_->nextMolecule(i)) { |
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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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+ |
|
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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); |
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OptimizationMethod* minim = OptimizationFactory::getInstance()->createOptimization("SD", info_); |
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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: |
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< |
MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &totalFrc, 1, MPI::REALTYPE, |
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< |
MPI::SUM); |
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< |
#endif |
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< |
|
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< |
// divide by the total number of fluctuating charges: |
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< |
totalFrc /= info_->getNFluctuatingCharges(); |
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> |
DumpStatusFunction dsf(info_); // we want a dump file written every iteration |
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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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< |
totalMolFrc = 0.0; |
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> |
minim->minimize(problem, endCriteria); |
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> |
} |
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< |
// molecular constraints can be done with a second loop. |
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< |
if (mol->constrainTotalCharge()) { |
| 108 |
< |
for (atom = mol->beginFluctuatingCharge(j); atom != NULL; |
| 94 |
< |
atom = mol->nextFluctuatingCharge(j)) { |
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< |
totalMolFrc += atom->getFlucQFrc(); |
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< |
} |
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< |
totalMolFrc /= mol->getNFluctuatingCharges(); |
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< |
} |
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< |
|
| 100 |
< |
for (atom = mol->beginFluctuatingCharge(j); atom != NULL; |
| 101 |
< |
atom = mol->nextFluctuatingCharge(j)) { |
| 102 |
< |
constrainedFrc = atom->getFlucQFrc() - totalFrc - totalMolFrc; |
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< |
atom->setFlucQFrc(constrainedFrc); |
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< |
} |
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< |
} |
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> |
void FluctuatingChargePropagator::applyConstraints() { |
| 107 |
> |
if (!hasFlucQ_) return; |
| 108 |
> |
fqConstraints_->applyConstraints(); |
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} |
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} |
