├── .gitignore ├── .gitmodules ├── CMake ├── CMakeLists.txt.BryanMac ├── CMakeLists.txt.Ethan ├── CMakeLists.txt.chama ├── CMakeLists.txt.sierra ├── FindBlitz++.cmake ├── FindFFTW.cmake ├── FindGSL.cmake ├── FindHDF5.cmake ├── FindLapack.cmake ├── FindSPRNG.cmake └── cmakecommand ├── CMakeLists.txt ├── Examples ├── ElectronGas │ ├── data │ │ └── .placeholder │ ├── inputs │ │ ├── heg-4.0-1.0-1-33-64-64.sq.PairAction │ │ ├── heg-4.0-1.0-1-33-64-64.sq.bf │ │ ├── heg-4.0-1.0-1-33-64-64.sq.ch │ │ ├── heg-4.0-1.0-1-33-64-64.sq.dg │ │ ├── heg-4.0-1.0-1-33-64-64.sq.dm │ │ ├── heg-4.0-1.0-1-33-64-64.sq.h5 │ │ ├── heg-4.0-1.0-1-33-64-64.sq.in │ │ ├── heg-4.0-1.0-1-33-64-64.sq.potential.dat │ │ ├── heg-4.0-1.0-1-33-64-64.sq.vk │ │ ├── heg-4.0-1.0-1-33-64-64.sq.yk │ │ ├── heg-4.0-1.0-1-33-64.in │ │ └── heg-4.0-1.0-1-33-64.ins │ ├── outputs │ │ └── .placeholder │ ├── rawdata │ │ └── .placeholder │ └── scripts │ │ ├── HEGInput.py │ │ ├── HF.py │ │ ├── dmparse.py │ │ └── gen-heg-inputs.py ├── Hydrogen │ ├── .gitignore │ ├── inputs │ │ ├── H.in │ │ ├── e-e.sq.PairAction │ │ ├── e-e.sq.bf │ │ ├── e-e.sq.ch │ │ ├── e-e.sq.dg │ │ ├── e-e.sq.dm │ │ ├── e-e.sq.h5 │ │ ├── e-e.sq.in │ │ ├── e-e.sq.potential.dat │ │ ├── e-p.sq.PairAction │ │ ├── e-p.sq.bf │ │ ├── e-p.sq.ch │ │ ├── e-p.sq.dg │ │ ├── e-p.sq.dm │ │ ├── e-p.sq.h5 │ │ ├── e-p.sq.in │ │ ├── e-p.sq.potential.dat │ │ ├── p-p.sq.PairAction │ │ ├── p-p.sq.bf │ │ ├── p-p.sq.ch │ │ ├── p-p.sq.dg │ │ ├── p-p.sq.dm │ │ ├── p-p.sq.h5 │ │ ├── p-p.sq.in │ │ └── p-p.sq.potential.dat │ └── jobs │ │ └── job.sub ├── ParticleInABox │ ├── ParticleInABox.in │ └── zero.PairAction └── SimpleHarmonicOscillator │ ├── SHO.in │ └── zero.PairAction ├── README.md ├── Scripts ├── Analysis.py ├── C-input.py ├── Cusp.py ├── Energy.py ├── H-box-input.py ├── H-input.py ├── Li-input.py ├── MPIClass.py ├── NodalModel.py ├── SHO.py ├── Stats.py ├── dmparse.py ├── genDM.py ├── heg-input.py ├── printdm.py └── units.py └── src ├── Actions ├── ActionBase.cc ├── ActionBase.h ├── ActionsClass.cc ├── ActionsClass.h ├── BlendActions.cc ├── BlendActions.h ├── CummingsWaterPotential.cc ├── CummingsWaterPotential.h ├── DavidLongRangeClass.cc ├── DavidLongRangeClass.h ├── DavidLongRangeClassYk.cc ├── DavidLongRangeClassYk.h ├── DeterminantGradient.tex ├── DiagonalActionClass.cc ├── DiagonalActionClass.h ├── EAMClass.cc ├── EAMClass.h ├── FixedPhase.tex ├── FreeNodalActionClass.cc ├── FreeNodalActionClass.h ├── HarmonicPotential.cc ├── HarmonicPotential.h ├── KineticClass.cc ├── KineticClass.h ├── LongRangeClass.cc ├── LongRangeClass.h ├── LongRangeCoulombClass.cc ├── LongRangeCoulombClass.h ├── LongRangePotClass.cc ├── LongRangePotClass.h ├── LongRangeRPAClass.cc ├── LongRangeRPAClass.h ├── MoleculeInteractionsClass.cc ├── MoleculeInteractionsClass.h ├── Mu.cc ├── Mu.h ├── NodalActionClass.cc ├── NodalActionClass.h ├── OpenLoopImportance.cc ├── OpenLoopImportance.h ├── ParametrizedFreeNodalActionClass.cc ├── ParametrizedFreeNodalActionClass.h ├── ParamsClass.h ├── QMCSamplingClass.cc ├── QMCSamplingClass.h ├── ReadAction.cc ├── ReadAction.h ├── SHONodalActionClass.cc ├── SHONodalActionClass.h ├── ST2WaterClass.cc ├── ST2WaterClass.h ├── Sal.cc ├── Sal.h ├── ShortRangeApproximateClass.cc ├── ShortRangeApproximateClass.h ├── ShortRangeClass.cc ├── ShortRangeClass.h ├── ShortRangeOnClass.cc ├── ShortRangeOnClass.h ├── ShortRangeOn_diagonal_Class.cc ├── ShortRangeOn_diagonal_Class.h ├── ShortRangeOn_diagonal_displace_Class.cc ├── ShortRangeOn_diagonal_displace_Class.h ├── ShortRangePotClass.cc ├── ShortRangePotClass.h ├── ShortRangePrimitive.cc ├── ShortRangePrimitive.h ├── StructureReject.cc ├── StructureReject.h ├── SystemClass.h ├── TIP5PWaterClass.cc ├── TIP5PWaterClass.h ├── Tether.cc ├── Tether.h ├── Timer.h ├── WaterClass.cc ├── WaterFast.cc ├── WaterFast.h ├── dVec.cc ├── dVec.h ├── det_calc_uekt.c ├── det_calc_uekt.h ├── exec_pwscf.py └── pwscf.py ├── Blitz.h ├── Common.cc ├── Common.h ├── Communication ├── Communication.cc └── Communication.h ├── EventClass.cc ├── EventClass.h ├── Ewald ├── OptimizedBreakup.cc ├── OptimizedBreakup.h └── ewald.cc ├── Fitting └── Ellipsoid.cc ├── FreeParticles.cc ├── GridClass.cc ├── GridClass.h ├── IO ├── FileExpand.h ├── IO.cc ├── IO.h ├── IOASCII.cc ├── IOASCII.h ├── IOBase.h ├── IOHDF5.cc ├── IOHDF5.h ├── IOVar.h ├── IOVarASCII.h ├── IOVarBase.h ├── IOVarHDF5.cc ├── IOVarHDF5.h ├── InputFile.cc ├── InputFile.h ├── InputOutput.cc ├── InputOutput.h ├── InputOutputASCII.cc ├── InputOutputASCII.h ├── InputOutputBase.h ├── InputOutputHDF5.cc └── InputOutputHDF5.h ├── InitPaths.cc ├── Integration ├── GKIntegration.cc ├── GKIntegration.h ├── HermiteQuad.cc ├── HermiteQuad.h ├── Integrate.cc ├── Integrate.h ├── RungeKutta.h ├── Standard.h ├── TestHermite.cc └── TestIntegrate.cc ├── LoopClass.cc ├── LoopClass.h ├── Main.cc ├── MatrixOps ├── GJ.m ├── GJblock.m ├── MatrixOps.cc └── MatrixOps.h ├── MirroredClass.cc ├── MirroredClass.h ├── MoleculeHelper.cc ├── MoleculeHelper.h ├── Moves ├── AVBMove.cc ├── AVBMove.h ├── BisectionBlock.cc ├── BisectionBlock.h ├── BisectionJosephsonStage.cc ├── BisectionJosephsonStage.h ├── BisectionSphereBlock.cc ├── BisectionSphereBlock.h ├── BisectionSphereStage.cc ├── BisectionSphereStage.h ├── BisectionStage.cc ├── BisectionStage.h ├── CenterDropletMove.cc ├── CenterDropletMove.h ├── CenterofMassMove.cc ├── CenterofMassMove.h ├── CentroidMove.cc ├── CentroidMove.h ├── ClusterMove.cc ├── ClusterMove.h ├── CorrelatedBisectionBlock.cc ├── CorrelatedBisectionBlock.h ├── CoupledPermuteStage.cc ├── CoupledPermuteStage.h ├── CouplingMove.cc ├── CouplingMove.h ├── CouplingStage.cc ├── CouplingStage.h ├── DisplaceMove.cc ├── DisplaceMove.h ├── DisplaceMoveFast.cc ├── DisplaceMoveFast.h ├── EmptyStage.cc ├── EmptyStage.h ├── EndStage.cc ├── EndStage.h ├── IonMoveManager.cc ├── IonMoveManager.h ├── IonMoveStage.cc ├── IonMoveStage.h ├── LeviFlightStage.cc ├── LeviFlightStage.h ├── MetaMoves.cc ├── MetaMoves.h ├── MoleculeBias.cc ├── MoleculeBias.h ├── MoleculeMove.cc ├── MoleculeMove.h ├── MoleculeMove.input ├── MoleculeMoveBase.cc ├── MoleculeMoveBase.h ├── MoleculeMoveManager.cc ├── MoleculeMoveManager.h ├── MoveBase.cc ├── MoveBase.h ├── MoveClass.h ├── MoveUtils.cc ├── MoveUtils.h ├── MultiStage.cc ├── MultiStage.h ├── NoPermuteClass.cc ├── NoPermuteStage.h ├── NodalModelMove.cc ├── NodalModelMove.h ├── OpenEndMove.cc ├── OpenEndMove.h ├── OpenStage.cc ├── OpenStage.h ├── PermuteStage.cc ├── PermuteStage.h ├── PermuteTableClass.cc ├── PermuteTableClass.h ├── PermuteTableOnClass.cc ├── PermuteTableOnClass.h ├── PreSampling.cc ├── PreSampling.h ├── RandomPermClass.cc ├── RandomPermClass.h ├── RandomPermMove.h ├── ReadPath.cc ├── ReadPath.h ├── RefSliceMove.cc ├── RefSliceMove.h ├── RefSliceShift.cc ├── RefSliceShift.h ├── SPS.cc ├── SPS.h ├── SpaceWarp.cc ├── SpaceWarp.h ├── StageClass.cc ├── StageClass.h ├── StructureRejectStage.cc ├── StructureRejectStage.h ├── SwapMove.cc ├── SwapMove.h ├── TablePermuteStage.cc ├── TablePermuteStage.h ├── WormClose.cc ├── WormClose.h ├── WormGrow.cc ├── WormGrow.h ├── WormPermuteStage.cc ├── WormPermuteStage.h ├── WormRemove.cc ├── WormRemove.h ├── WormStage.cc ├── WormStage.h └── deprecated │ ├── BisectionMoveClass.cc │ ├── BisectionMoveClass.h │ ├── OpenBisectionMoveClass.cc │ └── OpenBisectionMoveClass.h ├── Observables ├── Angular.cc ├── Angular.h ├── Centroid.cc ├── Centroid.h ├── Coupling.cc ├── Coupling.h ├── DistanceToHead.cc ├── DistanceToHead.h ├── DynamicStructureFactor.cc ├── DynamicStructureFactor.h ├── Forces.cc ├── Forces.h ├── HBond.cc ├── HBond.h ├── Hexatic.cc ├── Hexatic.h ├── HistogramClass.h ├── ImportanceWeight.cc ├── ImportanceWeight.h ├── JosephsonPathDump.cc ├── JosephsonPathDump.h ├── NodalModelTime.cc ├── NodalModelTime.h ├── ObservableBase.cc ├── ObservableBase.h ├── ObservableClass.h ├── ObservableCorrelation.cc ├── ObservableCorrelation.h ├── ObservableDiffusion.cc ├── ObservableDiffusion.h ├── ObservableEnergy.cc ├── ObservableEnergy.h ├── ObservableRefCorrelation.cc ├── ObservableRefCorrelation.h ├── ObservableVar.cc ├── ObservableVar.h ├── OpenOrientation.cc ├── OpenOrientation.h ├── PairCorrelationReweighting.cc ├── PairCorrelationReweighting.h ├── ParticleAverageLoc.cc ├── ParticleAverageLoc.h ├── PathDump.cc ├── PathDump.h ├── PermutationCount.cc ├── PermutationCount.h ├── Phik.cc ├── Phik.h ├── PlaneDensity.cc ├── PlaneDensity.h ├── Pressure.cc ├── Pressure.h ├── RefStructureFactor.cc ├── RefStructureFactor.h ├── Sign.cc ├── Sign.h ├── SpecificHeat.cc ├── SpecificHeat.h ├── SpecificHeatA.cc ├── SpecificHeatA.h ├── StructureFactor.cc ├── StructureFactor.h ├── SuperfluiDrop.cc ├── SuperfluiDrop.h ├── SuperfluidFraction.cc ├── SuperfluidFraction.h ├── SuperfluidFractionPerLayer.cc ├── SuperfluidFractionPerLayer.h ├── Time.cc ├── Time.h ├── TimeHexatic.cc ├── TimeHexatic.h ├── TimeLindenman.cc ├── TimeLindenman.h ├── Weight.cc ├── Weight.h ├── WindingNumber.cc ├── WindingNumber.h └── lsapr48.f ├── PIMCClass.cc ├── PIMCClass.h ├── PairAction ├── DavidPAClass.cc ├── DavidPAClass.h ├── GeneralPot.h ├── PAFit.h ├── PAFitBase.h ├── PAclassicalFit.cc ├── PAclassicalFit.h ├── PAzeroFit.cc ├── PAzeroFit.h ├── Particle.h ├── Potential.cc ├── Potential.h ├── PotentialBase.h ├── dmparse.py └── old │ ├── PAFit.cc │ ├── PAcoulombFit.cc │ ├── PAcoulombFit.h │ ├── PAsFit.cc │ ├── PAsFit.h │ ├── PAszFit.cc │ └── PAszFit.h ├── ParseCommand.cc ├── ParseCommand.h ├── PathClass.cc ├── PathClass.h ├── PathDataClass.cc ├── PathDataClass.h ├── QMCWrapper.cc ├── QMCWrapper.h ├── Random └── Random.h ├── RunInfoClass.h ├── SpeciesClass.cc ├── SpeciesClass.h ├── Splines ├── BicubicSpline.cc ├── BicubicSpline.h ├── CubicSpline.cc ├── CubicSpline.h ├── Grid.cc ├── Grid.h ├── LinearSpline.h ├── QuinticSpline.cc └── QuinticSpline.h ├── SwitchClass.cc ├── SwitchClass.h ├── WormHelper.cc ├── WriteData.cc ├── WriteData.h ├── config.h ├── det_calc_uekt.h └── nan.h /.gitignore: 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