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				https://github.com/paboyle/Grid.git
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	More progress in the HMC construction
This commit is contained in:
		@@ -1,4 +1,4 @@
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HFILES=./Cshift.h ./simd/Grid_avx.h ./simd/Grid_vector_types.h ./simd/Grid_sse4.h ./simd/Grid_avx512.h ./simd/Grid_empty.h ./simd/Grid_vector_unops.h ./simd/Grid_neon.h ./simd/Grid_qpx.h ./Tensors.h ./Algorithms.h ./communicator/Communicator_base.h ./lattice/Lattice_rng.h ./lattice/Lattice_reduction.h ./lattice/Lattice_transfer.h ./lattice/Lattice_unary.h ./lattice/Lattice_peekpoke.h ./lattice/Lattice_coordinate.h ./lattice/Lattice_comparison.h ./lattice/Lattice_overload.h ./lattice/Lattice_reality.h ./lattice/Lattice_local.h ./lattice/Lattice_conformable.h ./lattice/Lattice_where.h ./lattice/Lattice_comparison_utils.h ./lattice/Lattice_arith.h ./lattice/Lattice_base.h ./lattice/Lattice_ET.h ./lattice/Lattice_transpose.h ./lattice/Lattice_trace.h ./Stencil.h ./tensors/Tensor_arith_sub.h ./tensors/Tensor_exp.h ./tensors/Tensor_arith_mul.h ./tensors/Tensor_class.h ./tensors/Tensor_logical.h ./tensors/Tensor_transpose.h ./tensors/Tensor_arith_mac.h ./tensors/Tensor_arith_scalar.h ./tensors/Tensor_reality.h ./tensors/Tensor_trace.h ./tensors/Tensor_index.h ./tensors/Tensor_arith_add.h ./tensors/Tensor_outer.h ./tensors/Tensor_inner.h ./tensors/Tensor_traits.h ./tensors/Tensor_Ta.h ./tensors/Tensor_unary.h ./tensors/Tensor_determinant.h ./tensors/Tensor_arith.h ./tensors/Tensor_extract_merge.h ./Communicator.h ./Cartesian.h ./parallelIO/NerscIO.h ./qcd/QCD.h ./qcd/hmc/integrators/Integrator_base.h ./qcd/hmc/HMC.h ./qcd/utils/SpaceTimeGrid.h ./qcd/utils/SUn.h ./qcd/utils/LinalgUtils.h ./qcd/utils/CovariantCshift.h ./qcd/utils/WilsonLoops.h ./qcd/action/gauge/WilsonGaugeAction.h ./qcd/action/gauge/GaugeActionBase.h ./qcd/action/Actions.h ./qcd/action/fermion/CayleyFermion5D.h ./qcd/action/fermion/ScaledShamirFermion.h ./qcd/action/fermion/MobiusFermion.h ./qcd/action/fermion/OverlapWilsonContfracTanhFermion.h ./qcd/action/fermion/PartialFractionFermion5D.h ./qcd/action/fermion/ShamirZolotarevFermion.h ./qcd/action/fermion/FermionOperator.h ./qcd/action/fermion/WilsonFermion5D.h ./qcd/action/fermion/WilsonCompressor.h ./qcd/action/fermion/OverlapWilsonPartialFractionZolotarevFermion.h ./qcd/action/fermion/WilsonKernels.h ./qcd/action/fermion/DomainWallFermion.h ./qcd/action/fermion/OverlapWilsonPartialFractionTanhFermion.h ./qcd/action/fermion/OverlapWilsonContfracZolotarevFermion.h ./qcd/action/fermion/MobiusZolotarevFermion.h ./qcd/action/fermion/g5HermitianLinop.h ./qcd/action/fermion/OverlapWilsonCayleyTanhFermion.h ./qcd/action/fermion/WilsonFermion.h ./qcd/action/fermion/ContinuedFractionFermion5D.h ./qcd/action/fermion/OverlapWilsonCayleyZolotarevFermion.h ./qcd/spin/TwoSpinor.h ./qcd/spin/Dirac.h ./cshift/Cshift_common.h ./cshift/Cshift_none.h ./cshift/Cshift_mpi.h ./Simd.h ./GridConfig.h ./cartesian/Cartesian_base.h ./cartesian/Cartesian_red_black.h ./cartesian/Cartesian_full.h ./AlignedAllocator.h ./Lattice.h ./Old/Tensor_poke.h ./Old/Tensor_peek.h ./Threads.h ./Grid.h ./algorithms/Preconditioner.h ./algorithms/iterative/ConjugateResidual.h ./algorithms/iterative/PrecGeneralisedConjugateResidual.h ./algorithms/iterative/ConjugateGradientMultiShift.h ./algorithms/iterative/SchurRedBlack.h ./algorithms/iterative/NormalEquations.h ./algorithms/iterative/ConjugateGradient.h ./algorithms/iterative/AdefGeneric.h ./algorithms/approx/Chebyshev.h ./algorithms/approx/Zolotarev.h ./algorithms/approx/MultiShiftFunction.h ./algorithms/approx/bigfloat.h ./algorithms/approx/bigfloat_double.h ./algorithms/approx/Remez.h ./algorithms/LinearOperator.h ./algorithms/SparseMatrix.h ./algorithms/CoarsenedMatrix.h ./stencil/Lebesgue.h
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HFILES=./Cshift.h ./simd/Grid_avx.h ./simd/Grid_vector_types.h ./simd/Grid_sse4.h ./simd/Grid_avx512.h ./simd/Grid_empty.h ./simd/Grid_vector_unops.h ./simd/Grid_neon.h ./simd/Grid_qpx.h ./Tensors.h ./Algorithms.h ./communicator/Communicator_base.h ./lattice/Lattice_rng.h ./lattice/Lattice_reduction.h ./lattice/Lattice_transfer.h ./lattice/Lattice_unary.h ./lattice/Lattice_peekpoke.h ./lattice/Lattice_coordinate.h ./lattice/Lattice_comparison.h ./lattice/Lattice_overload.h ./lattice/Lattice_reality.h ./lattice/Lattice_local.h ./lattice/Lattice_conformable.h ./lattice/Lattice_where.h ./lattice/Lattice_comparison_utils.h ./lattice/Lattice_arith.h ./lattice/Lattice_base.h ./lattice/Lattice_ET.h ./lattice/Lattice_transpose.h ./lattice/Lattice_trace.h ./Stencil.h ./tensors/Tensor_arith_sub.h ./tensors/Tensor_exp.h ./tensors/Tensor_arith_mul.h ./tensors/Tensor_class.h ./tensors/Tensor_logical.h ./tensors/Tensor_transpose.h ./tensors/Tensor_arith_mac.h ./tensors/Tensor_arith_scalar.h ./tensors/Tensor_reality.h ./tensors/Tensor_trace.h ./tensors/Tensor_index.h ./tensors/Tensor_arith_add.h ./tensors/Tensor_outer.h ./tensors/Tensor_inner.h ./tensors/Tensor_traits.h ./tensors/Tensor_Ta.h ./tensors/Tensor_unary.h ./tensors/Tensor_determinant.h ./tensors/Tensor_arith.h ./tensors/Tensor_extract_merge.h ./Communicator.h ./Cartesian.h ./parallelIO/NerscIO.h ./qcd/QCD.h ./qcd/hmc/integrators/Integrator_base.h ./qcd/hmc/HMC.h ./qcd/utils/SpaceTimeGrid.h ./qcd/utils/SUn.h ./qcd/utils/LinalgUtils.h ./qcd/utils/CovariantCshift.h ./qcd/utils/WilsonLoops.h ./qcd/action/ActionBase.h ./qcd/action/gauge/WilsonGaugeAction.h ./qcd/action/Actions.h ./qcd/action/fermion/CayleyFermion5D.h ./qcd/action/fermion/ScaledShamirFermion.h ./qcd/action/fermion/MobiusFermion.h ./qcd/action/fermion/OverlapWilsonContfracTanhFermion.h ./qcd/action/fermion/PartialFractionFermion5D.h ./qcd/action/fermion/ShamirZolotarevFermion.h ./qcd/action/fermion/FermionOperator.h ./qcd/action/fermion/WilsonFermion5D.h ./qcd/action/fermion/WilsonCompressor.h ./qcd/action/fermion/OverlapWilsonPartialFractionZolotarevFermion.h ./qcd/action/fermion/WilsonKernels.h ./qcd/action/fermion/DomainWallFermion.h ./qcd/action/fermion/OverlapWilsonPartialFractionTanhFermion.h ./qcd/action/fermion/OverlapWilsonContfracZolotarevFermion.h ./qcd/action/fermion/MobiusZolotarevFermion.h ./qcd/action/fermion/g5HermitianLinop.h ./qcd/action/fermion/OverlapWilsonCayleyTanhFermion.h ./qcd/action/fermion/WilsonFermion.h ./qcd/action/fermion/ContinuedFractionFermion5D.h ./qcd/action/fermion/OverlapWilsonCayleyZolotarevFermion.h ./qcd/spin/TwoSpinor.h ./qcd/spin/Dirac.h ./cshift/Cshift_common.h ./cshift/Cshift_none.h ./cshift/Cshift_mpi.h ./Simd.h ./GridConfig.h ./cartesian/Cartesian_base.h ./cartesian/Cartesian_red_black.h ./cartesian/Cartesian_full.h ./AlignedAllocator.h ./Lattice.h ./Old/Tensor_poke.h ./Old/Tensor_peek.h ./Threads.h ./Grid.h ./algorithms/Preconditioner.h ./algorithms/iterative/ConjugateResidual.h ./algorithms/iterative/PrecGeneralisedConjugateResidual.h ./algorithms/iterative/ConjugateGradientMultiShift.h ./algorithms/iterative/SchurRedBlack.h ./algorithms/iterative/NormalEquations.h ./algorithms/iterative/ConjugateGradient.h ./algorithms/iterative/AdefGeneric.h ./algorithms/approx/Chebyshev.h ./algorithms/approx/Zolotarev.h ./algorithms/approx/MultiShiftFunction.h ./algorithms/approx/bigfloat.h ./algorithms/approx/bigfloat_double.h ./algorithms/approx/Remez.h ./algorithms/LinearOperator.h ./algorithms/SparseMatrix.h ./algorithms/CoarsenedMatrix.h ./stencil/Lebesgue.h
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CCFILES=./qcd/hmc/integrators/Integrator_base.cc ./qcd/hmc/HMC.cc ./qcd/utils/SpaceTimeGrid.cc ./qcd/action/fermion/WilsonKernels.cc ./qcd/action/fermion/PartialFractionFermion5D.cc ./qcd/action/fermion/CayleyFermion5D.cc ./qcd/action/fermion/WilsonKernelsHand.cc ./qcd/action/fermion/WilsonFermion.cc ./qcd/action/fermion/ContinuedFractionFermion5D.cc ./qcd/action/fermion/WilsonFermion5D.cc ./qcd/spin/Dirac.cc ./GridInit.cc ./algorithms/approx/MultiShiftFunction.cc ./algorithms/approx/Remez.cc ./algorithms/approx/Zolotarev.cc ./stencil/Lebesgue.cc ./stencil/Stencil_common.cc
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@@ -303,35 +303,35 @@ namespace QCD {
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		      const Lattice<decltype(peekIndex<ColourIndex>(lhs._odata[0],0))> & rhs,
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		      int i)
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    {
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      pokeIndex<ColourIndex>(lhs,rhs,i);
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      PokeIndex<ColourIndex>(lhs,rhs,i);
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    }
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    template<class vobj> 
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      void pokeColour(Lattice<vobj> &lhs,
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		      const Lattice<decltype(peekIndex<ColourIndex>(lhs._odata[0],0,0))> & rhs,
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		      int i,int j)
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    {
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      pokeIndex<ColourIndex>(lhs,rhs,i,j);
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      PokeIndex<ColourIndex>(lhs,rhs,i,j);
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    }
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    template<class vobj> 
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      void pokeSpin(Lattice<vobj> &lhs,
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		      const Lattice<decltype(peekIndex<SpinIndex>(lhs._odata[0],0))> & rhs,
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		      int i)
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    {
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      pokeIndex<SpinIndex>(lhs,rhs,i);
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      PokeIndex<SpinIndex>(lhs,rhs,i);
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    }
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    template<class vobj> 
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      void pokeSpin(Lattice<vobj> &lhs,
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		      const Lattice<decltype(peekIndex<SpinIndex>(lhs._odata[0],0,0))> & rhs,
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		      int i,int j)
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    {
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      pokeIndex<SpinIndex>(lhs,rhs,i,j);
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      PokeIndex<SpinIndex>(lhs,rhs,i,j);
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    }
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    template<class vobj> 
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      void pokeLorentz(Lattice<vobj> &lhs,
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		      const Lattice<decltype(peekIndex<LorentzIndex>(lhs._odata[0],0))> & rhs,
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		      int i)
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    {
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      pokeIndex<LorentzIndex>(lhs,rhs,i);
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      PokeIndex<LorentzIndex>(lhs,rhs,i);
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    }
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    //////////////////////////////////////////////
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@@ -1,19 +1,20 @@
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#ifndef QCD_GAUGE_ACTION_BASE
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#define QCD_GAUGE_ACTION_BASE
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#ifndef QCD_ACTION_BASE
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#define QCD_ACTION_BASE
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namespace Grid {
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namespace QCD{
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template<class GaugeField>
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class GaugeActionBase { // derive this from TermInAction?
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class Action { 
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 public:
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  virtual void  init(const GaugeField &U)                      = 0;
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  virtual RealD S(const GaugeField &U)                        = 0;  // evaluate the action
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  virtual void  deriv(const GaugeField &U,GaugeField & dSdU ) = 0;  // evaluate the action derivative
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  virtual void  staple(const GaugeField &U,GaugeField & dSdU ) = 0;  // evaluate the action derivative
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  virtual void refresh(const GaugeField & ) {}; 
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  //virtual void  refresh(const GaugeField & ) {}                ; 
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  // Boundary conditions?
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  // Heatbath?
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  virtual ~GaugeActionBase() {};
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  virtual ~Action() {};
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};
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}}
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@@ -15,8 +15,17 @@
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////////////////////////////////////////////
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// Abstract base interface
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////////////////////////////////////////////
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#include <qcd/action/ActionBase.h>
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#include <qcd/action/fermion/FermionOperator.h>
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////////////////////////////////////////////
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// Gauge Actions
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////////////////////////////////////////////
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#include <qcd/action/gauge/WilsonGaugeAction.h>
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////////////////////////////////////////////
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// Utility functions
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////////////////////////////////////////////
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@@ -1,24 +1,38 @@
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#ifndef QCD_WILSON_GAUGE_ACTION_H
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#define QCD_WILSON_GAUGE_ACTION_H
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////////////////////////////////////////////////////////////////////////
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// Wilson Gauge Action .. should I template the Nc etc..
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////////////////////////////////////////////////////////////////////////
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template<class GaugeField,class MatrixField>
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class WilsonGaugeAction : public GaugeActionBase<GaugeField> {
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namespace Grid{
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  namespace QCD{
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    ////////////////////////////////////////////////////////////////////////
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    // Wilson Gauge Action .. should I template the Nc etc..
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    ////////////////////////////////////////////////////////////////////////
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    template<class GaugeField,class MatrixField>
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      class WilsonGaugeAction : public Action<GaugeField> {
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    private:
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      RealD beta;
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    public:
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    WilsonGaugeAction(RealD b):beta(b){};
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      virtual void init(const GaugeField &U) {//FIXME
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      };
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      virtual RealD S(const GaugeField &U) {
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	return WilsonLoops<MatrixField,GaugeField>::sumPlaquette(U);
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      };
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  virtual RealD deriv(GaugeField &U,GaugeField & dSdU ) {
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    WilsonLoops<MatrixField,GaugeField>::Staple(dSdU,U,mu);
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      virtual void deriv(const GaugeField &U,GaugeField & dSdU) {
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		||||
	//FIXME loop on directions
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	MatrixField dSdU_mu(U._grid);
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		||||
	WilsonLoops<MatrixField,GaugeField>::Staple(dSdU_mu,U,0);
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		||||
      };
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		||||
      virtual void  staple(const GaugeField &stap,GaugeField & U) {
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		||||
	//FIXME loop on directions
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		||||
	MatrixField stap_mu(U._grid);
 | 
			
		||||
	WilsonLoops<MatrixField,GaugeField>::Staple(stap_mu,U,0);
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		||||
      };
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		||||
  virtual void  staple(const MatrixField &stap,GaugeField & U,int mu ) {
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		||||
    WilsonLoops<MatrixField,GaugeField>::Staple(stap,U,mu);
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		||||
    };
 | 
			
		||||
};
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		||||
    
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		||||
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		||||
#endif
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		||||
  }
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		||||
}
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		||||
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		||||
#endif
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		||||
 
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@@ -18,81 +18,7 @@ namespace Grid{
 | 
			
		||||
      }
 | 
			
		||||
 | 
			
		||||
 | 
			
		||||
    /////////////////////////////////////////////////////////////////
 | 
			
		||||
   
 | 
			
		||||
    HybridMonteCarlo::HybridMonteCarlo(GridSerialRNG& R):RNG(R){
 | 
			
		||||
	//FIXME
 | 
			
		||||
      }
 | 
			
		||||
 | 
			
		||||
 | 
			
		||||
    void HybridMonteCarlo::evolve(LatticeColourMatrix& Uin)const{
 | 
			
		||||
      Real DeltaH;
 | 
			
		||||
      Real timer;
 | 
			
		||||
      
 | 
			
		||||
      // Thermalizations
 | 
			
		||||
      for(int iter=1; iter <= Params.ThermalizationSteps; ++iter){
 | 
			
		||||
	std::cout << "-- # Thermalization step = "<< iter <<  "\n";
 | 
			
		||||
	
 | 
			
		||||
	DeltaH = evolve_step(Uin);
 | 
			
		||||
	
 | 
			
		||||
	std::cout<< "[Timing] Trajectory time (s) : "<< timer/1000.0 << "\n";
 | 
			
		||||
	std::cout<< "dH = "<< DeltaH << "\n";
 | 
			
		||||
	
 | 
			
		||||
	// Update matrix
 | 
			
		||||
	//Uin = md_->get_U();  //accept every time
 | 
			
		||||
      }
 | 
			
		||||
 | 
			
		||||
      // Actual updates
 | 
			
		||||
      for(int iter=Params.StartingConfig; 
 | 
			
		||||
	  iter < Params.Nsweeps+Params.StartingConfig; ++iter){
 | 
			
		||||
	std::cout << "-- # Sweep = "<< iter <<  "\n";
 | 
			
		||||
		
 | 
			
		||||
	DeltaH = evolve_step(Uin);
 | 
			
		||||
		
 | 
			
		||||
	if(metropolis_test(DeltaH))  {};//Uin = md_->get_U();
 | 
			
		||||
	// need sync?	
 | 
			
		||||
      }
 | 
			
		||||
 | 
			
		||||
      
 | 
			
		||||
    }
 | 
			
		||||
 | 
			
		||||
 | 
			
		||||
    RealD HybridMonteCarlo::evolve_step(LatticeColourMatrix& Uin)const{
 | 
			
		||||
      /*
 | 
			
		||||
      md_->init(Uin,RNG);     // set U and initialize P and phi's 
 | 
			
		||||
      RealD H0 = md_->S();     // current state            
 | 
			
		||||
      std::cout<<"Total H_before = "<< H0 << "\n";
 | 
			
		||||
      
 | 
			
		||||
      md_->integrator();
 | 
			
		||||
      
 | 
			
		||||
      RealD H1 = md_->calc_H();     // updated state            
 | 
			
		||||
      std::cout<<"Total H_after = "<< H1 << "\n";
 | 
			
		||||
      
 | 
			
		||||
      return (H1-H0);
 | 
			
		||||
      */
 | 
			
		||||
      return 0;
 | 
			
		||||
    }
 | 
			
		||||
 | 
			
		||||
 | 
			
		||||
 | 
			
		||||
 | 
			
		||||
    bool HybridMonteCarlo::metropolis_test(const RealD DeltaH)const{
 | 
			
		||||
      RealD rn_test;
 | 
			
		||||
      RealD prob = std::exp(-DeltaH);
 | 
			
		||||
      random(RNG,rn_test);
 | 
			
		||||
      
 | 
			
		||||
      std::cout<< "--------------------------------------------\n";
 | 
			
		||||
      std::cout<< "dH = "<<DeltaH << "  Random = "<< rn_test 
 | 
			
		||||
	       << "\nAcc. Probability = " << ((prob<1.0)? prob: 1.0)<< "   ";
 | 
			
		||||
      
 | 
			
		||||
      if((prob >1.0) || (rn_test <= prob)){       // accepted
 | 
			
		||||
	std::cout <<"-- ACCEPTED\n";
 | 
			
		||||
	return true;
 | 
			
		||||
      } else {                               // rejected
 | 
			
		||||
	std::cout <<"-- REJECTED\n";
 | 
			
		||||
	return false;
 | 
			
		||||
      }
 | 
			
		||||
    }
 | 
			
		||||
 | 
			
		||||
  }
 | 
			
		||||
}
 | 
			
		||||
 
 | 
			
		||||
@@ -25,21 +25,91 @@ namespace Grid{
 | 
			
		||||
      HMCparameters();
 | 
			
		||||
    };
 | 
			
		||||
    
 | 
			
		||||
 
 | 
			
		||||
    template <class IntegType> 
 | 
			
		||||
    class HybridMonteCarlo{
 | 
			
		||||
      const HMCparameters Params;
 | 
			
		||||
      GridSerialRNG& RNG; 
 | 
			
		||||
      // FIXME need the integrator
 | 
			
		||||
      GridSerialRNG sRNG;
 | 
			
		||||
      GridParallelRNG pRNG;
 | 
			
		||||
      std::unique_ptr< Integrator<IntegType> > MD;
 | 
			
		||||
      
 | 
			
		||||
 | 
			
		||||
      bool metropolis_test(const RealD DeltaH){
 | 
			
		||||
	RealD rn_test;
 | 
			
		||||
	RealD prob = std::exp(-DeltaH);
 | 
			
		||||
	random(sRNG,rn_test);
 | 
			
		||||
      
 | 
			
		||||
	std::cout<< "--------------------------------------------\n";
 | 
			
		||||
	std::cout<< "dH = "<<DeltaH << "  Random = "<< rn_test 
 | 
			
		||||
		 << "\nAcc. Probability = " << ((prob<1.0)? prob: 1.0)<< "   ";
 | 
			
		||||
      
 | 
			
		||||
	if((prob >1.0) || (rn_test <= prob)){       // accepted
 | 
			
		||||
	  std::cout <<"-- ACCEPTED\n";
 | 
			
		||||
	  return true;
 | 
			
		||||
	} else {                               // rejected
 | 
			
		||||
	  std::cout <<"-- REJECTED\n";
 | 
			
		||||
	  return false;
 | 
			
		||||
	}
 | 
			
		||||
      }
 | 
			
		||||
 | 
			
		||||
      RealD evolve_step(LatticeColourMatrix& Uin){
 | 
			
		||||
     
 | 
			
		||||
	MD->init(Uin,pRNG);     // set U and initialize P and phi's 
 | 
			
		||||
	RealD H0 = MD->S();     // current state            
 | 
			
		||||
	std::cout<<"Total H_before = "<< H0 << "\n";
 | 
			
		||||
      
 | 
			
		||||
	MD->integrate(0);
 | 
			
		||||
      
 | 
			
		||||
	RealD H1 = MD->S();     // updated state            
 | 
			
		||||
	std::cout<<"Total H_after = "<< H1 << "\n";
 | 
			
		||||
      
 | 
			
		||||
	return (H1-H0);
 | 
			
		||||
      }
 | 
			
		||||
 | 
			
		||||
      bool metropolis_test(const RealD DeltaH)const;
 | 
			
		||||
      RealD evolve_step(LatticeColourMatrix&)const;
 | 
			
		||||
      
 | 
			
		||||
      
 | 
			
		||||
    public:
 | 
			
		||||
      HybridMonteCarlo(GridSerialRNG&);
 | 
			
		||||
      HybridMonteCarlo(Integrator<IntegType>& MolDyn, GridBase* grid):MD(&MolDyn),pRNG(grid){
 | 
			
		||||
	//FIXME
 | 
			
		||||
 | 
			
		||||
	// initialize RNGs
 | 
			
		||||
	sRNG.SeedRandomDevice();
 | 
			
		||||
	pRNG.SeedRandomDevice();
 | 
			
		||||
      }
 | 
			
		||||
      ~HybridMonteCarlo(){};
 | 
			
		||||
 | 
			
		||||
      void evolve(LatticeColourMatrix& Uin)const;
 | 
			
		||||
 | 
			
		||||
 | 
			
		||||
      void evolve(LatticeColourMatrix& Uin){
 | 
			
		||||
	Real DeltaH;
 | 
			
		||||
	Real timer;
 | 
			
		||||
      
 | 
			
		||||
	// Thermalizations
 | 
			
		||||
	for(int iter=1; iter <= Params.ThermalizationSteps; ++iter){
 | 
			
		||||
	  std::cout << "-- # Thermalization step = "<< iter <<  "\n";
 | 
			
		||||
	
 | 
			
		||||
	  DeltaH = evolve_step(Uin);
 | 
			
		||||
	
 | 
			
		||||
	  std::cout<< "[Timing] Trajectory time (s) : "<< timer/1000.0 << "\n";
 | 
			
		||||
	  std::cout<< "dH = "<< DeltaH << "\n";
 | 
			
		||||
	
 | 
			
		||||
	  // Update matrix
 | 
			
		||||
	  Uin = MD->get_U();  //accept every time
 | 
			
		||||
	}
 | 
			
		||||
 | 
			
		||||
	// Actual updates
 | 
			
		||||
	for(int iter=Params.StartingConfig; 
 | 
			
		||||
	    iter < Params.Nsweeps+Params.StartingConfig; ++iter){
 | 
			
		||||
	  std::cout << "-- # Sweep = "<< iter <<  "\n";
 | 
			
		||||
		
 | 
			
		||||
	  DeltaH = evolve_step(Uin);
 | 
			
		||||
		
 | 
			
		||||
	  if(metropolis_test(DeltaH))  Uin = MD->get_U();
 | 
			
		||||
	  // need sync?	
 | 
			
		||||
	}
 | 
			
		||||
 | 
			
		||||
      
 | 
			
		||||
      }
 | 
			
		||||
 | 
			
		||||
 | 
			
		||||
    };
 | 
			
		||||
    
 | 
			
		||||
 
 | 
			
		||||
@@ -3,18 +3,22 @@
 | 
			
		||||
  @brief utilities for MD including funcs to generate initial HMC momentum
 | 
			
		||||
 */
 | 
			
		||||
 | 
			
		||||
 | 
			
		||||
#include <Grid.h>
 | 
			
		||||
 | 
			
		||||
static const double sq3i = 1.0/sqrt(3.0);
 | 
			
		||||
 | 
			
		||||
namespace Grid{
 | 
			
		||||
  namespace QCD{
 | 
			
		||||
 | 
			
		||||
    void MDutils::generate_momenta(LatticeLorentzColourMatrix& P,GridParallelRNG& pRNG){
 | 
			
		||||
      // for future support of different groups
 | 
			
		||||
      MDutils::generate_momenta_su3(P, pRNG);
 | 
			
		||||
    }
 | 
			
		||||
 | 
			
		||||
 | 
			
		||||
    void MDutils::generate_momenta_su3(LatticeColourMatrix& P,GridParallelRNG& pRNG){
 | 
			
		||||
      SU3::GaussianLieAlgebraMatrix(pRNG, P);
 | 
			
		||||
    void MDutils::generate_momenta_su3(LatticeLorentzColourMatrix& P,GridParallelRNG& pRNG){
 | 
			
		||||
      LatticeColourMatrix Pmu(P._grid);
 | 
			
		||||
      for(int mu=0;mu<Nd;mu++){
 | 
			
		||||
	SU3::GaussianLieAlgebraMatrix(pRNG, Pmu);
 | 
			
		||||
	pokeLorentz(P, Pmu, mu);
 | 
			
		||||
      }
 | 
			
		||||
    }
 | 
			
		||||
 | 
			
		||||
 | 
			
		||||
 
 | 
			
		||||
@@ -9,40 +9,71 @@
 | 
			
		||||
#ifndef INTEGRATOR_INCLUDED
 | 
			
		||||
#define INTEGRATOR_INCLUDED
 | 
			
		||||
 | 
			
		||||
class Action;
 | 
			
		||||
class RandNum;
 | 
			
		||||
class Observer;
 | 
			
		||||
 | 
			
		||||
typedef std::vector<Action*> ActionLevel;
 | 
			
		||||
typedef std::vector<ActionLevel> ActionSet;
 | 
			
		||||
typedef std::vector<Observer*> ObserverList;
 | 
			
		||||
 | 
			
		||||
/*! @brief Abstract base class for Molecular Dynamics management */
 | 
			
		||||
 | 
			
		||||
namespace Grid{
 | 
			
		||||
  namespace QCD{
 | 
			
		||||
 | 
			
		||||
    typedef Action<LatticeLorentzColourMatrix>*  ActPtr; // now force the same size as the rest of the code
 | 
			
		||||
    typedef std::vector<ActPtr> ActionLevel;
 | 
			
		||||
    typedef std::vector<ActionLevel> ActionSet;
 | 
			
		||||
    typedef std::vector<Observer*> ObserverList;
 | 
			
		||||
    
 | 
			
		||||
    
 | 
			
		||||
    class Integrator2MN{
 | 
			
		||||
      const double lambda = 0.1931833275037836;
 | 
			
		||||
      void step (LatticeColourMatrix&, LatticeColourMatrix&, 
 | 
			
		||||
		 int, std::vector<int>&);
 | 
			
		||||
      
 | 
			
		||||
    };
 | 
			
		||||
    
 | 
			
		||||
    class IntegratorLeapFrog{
 | 
			
		||||
      void step (LatticeColourMatrix&, LatticeColourMatrix&,
 | 
			
		||||
		 int, std::vector<int>&);
 | 
			
		||||
    };
 | 
			
		||||
    
 | 
			
		||||
 | 
			
		||||
 | 
			
		||||
    template< class IntegratorPolicy >
 | 
			
		||||
    class Integrator{
 | 
			
		||||
    private:
 | 
			
		||||
      virtual void update_P(int lv,double ep) = 0;
 | 
			
		||||
      virtual void update_U(double ep) = 0;
 | 
			
		||||
      int Nexp;
 | 
			
		||||
      int MDsteps;  // number of outer steps
 | 
			
		||||
      RealD trajL;  // trajectory length 
 | 
			
		||||
      RealD stepsize;
 | 
			
		||||
 | 
			
		||||
      const std::vector<int> Nrel; // relative steps per level
 | 
			
		||||
      const ActionSet as;
 | 
			
		||||
      ObserverList observers;
 | 
			
		||||
      //      LatticeColourMatrix* const U;  // is shared among all actions - or use a singleton...
 | 
			
		||||
      LatticeColourMatrix P;
 | 
			
		||||
      
 | 
			
		||||
      IntegratorPolicy TheIntegrator;// contains parameters too
 | 
			
		||||
      void update_P(int lv,double ep);
 | 
			
		||||
      void update_U(double ep);
 | 
			
		||||
      
 | 
			
		||||
      void register_observers();
 | 
			
		||||
      void notify_observers();
 | 
			
		||||
      void integrator_step(int level ,std::vector<Integer>& clock);
 | 
			
		||||
 | 
			
		||||
      virtual void register_observers() = 0;
 | 
			
		||||
      virtual void notify_observers() = 0;
 | 
			
		||||
      
 | 
			
		||||
    public:
 | 
			
		||||
      virtual ~Integrator(){}
 | 
			
		||||
      virtual void init(const LatticeColourMatrix&,
 | 
			
		||||
			const GridParallelRNG& RNG)=0;
 | 
			
		||||
      virtual double S()const =0;
 | 
			
		||||
      virtual void integrate(int level) =0;
 | 
			
		||||
      virtual const LatticeColourMatrix get_U() const =0;
 | 
			
		||||
      
 | 
			
		||||
      void generate_momenta(LatticeColourMatrix& P,const RandNum& rand);
 | 
			
		||||
      Integrator(int Nexp_, int MDsteps_, RealD trajL_,
 | 
			
		||||
		 ActionSet& Aset, ObserverList obs):as(Aset), observers(obs){};
 | 
			
		||||
      ~Integrator(){}
 | 
			
		||||
      void init(LatticeLorentzColourMatrix&,
 | 
			
		||||
		GridParallelRNG&);
 | 
			
		||||
      double S();
 | 
			
		||||
      void integrate(int level);
 | 
			
		||||
      LatticeColourMatrix get_U();
 | 
			
		||||
    };
 | 
			
		||||
    
 | 
			
		||||
    namespace MDutils{
 | 
			
		||||
      void generate_momenta_su3(LatticeColourMatrix& P,GridParallelRNG& RNG);
 | 
			
		||||
      void generate_momenta(LatticeLorentzColourMatrix&,GridParallelRNG&);
 | 
			
		||||
      void generate_momenta_su3(LatticeLorentzColourMatrix&,GridParallelRNG&);
 | 
			
		||||
    }
 | 
			
		||||
    
 | 
			
		||||
  }
 | 
			
		||||
 
 | 
			
		||||
@@ -574,14 +574,14 @@ Note that in step D setting B ~ X - A and using B in place of A in step E will g
 | 
			
		||||
    LatticeMatrix Umu(out._grid);
 | 
			
		||||
    for(int mu=0;mu<Nd;mu++){
 | 
			
		||||
      LieRandomize(pRNG,Umu,0.01);
 | 
			
		||||
      PokeLorentz(out,Umu,mu);
 | 
			
		||||
      pokeLorentz(out,Umu,mu);
 | 
			
		||||
    }
 | 
			
		||||
  }
 | 
			
		||||
  static void ColdConfiguration(GridParallelRNG &pRNG,LatticeGaugeField &out){
 | 
			
		||||
    LatticeMatrix Umu(out._grid);
 | 
			
		||||
    Umu=1.0;
 | 
			
		||||
    for(int mu=0;mu<Nd;mu++){
 | 
			
		||||
      PokeLorentz(out,Umu,mu);
 | 
			
		||||
      pokeLorentz(out,Umu,mu);
 | 
			
		||||
    }
 | 
			
		||||
  }
 | 
			
		||||
 | 
			
		||||
 
 | 
			
		||||
@@ -1,5 +1,5 @@
 | 
			
		||||
 | 
			
		||||
bin_PROGRAMS = Test_cayley_cg Test_cayley_coarsen_support Test_cayley_even_odd Test_cayley_ldop_cr Test_cf_coarsen_support Test_cf_cr_unprec Test_contfrac_cg Test_contfrac_even_odd Test_cshift Test_cshift_red_black Test_dwf_cg_prec Test_dwf_cg_schur Test_dwf_cg_unprec Test_dwf_cr_unprec Test_dwf_even_odd Test_dwf_fpgcr Test_dwf_hdcr Test_gamma Test_GaugeAction Test_lie_generators Test_main Test_multishift_sqrt Test_nersc_io Test_quenched_update Test_remez Test_rng Test_rng_fixed Test_simd Test_stencil Test_wilson_cg_prec Test_wilson_cg_schur Test_wilson_cg_unprec Test_wilson_cr_unprec Test_wilson_even_odd
 | 
			
		||||
bin_PROGRAMS = Test_cayley_cg Test_cayley_coarsen_support Test_cayley_even_odd Test_cayley_ldop_cr Test_cf_coarsen_support Test_cf_cr_unprec Test_contfrac_cg Test_contfrac_even_odd Test_cshift Test_cshift_red_black Test_dwf_cg_prec Test_dwf_cg_schur Test_dwf_cg_unprec Test_dwf_cr_unprec Test_dwf_even_odd Test_dwf_fpgcr Test_dwf_hdcr Test_gamma Test_GaugeAction Test_hmc Test_lie_generators Test_main Test_multishift_sqrt Test_nersc_io Test_quenched_update Test_remez Test_rng Test_rng_fixed Test_simd Test_stencil Test_wilson_cg_prec Test_wilson_cg_schur Test_wilson_cg_unprec Test_wilson_cr_unprec Test_wilson_even_odd
 | 
			
		||||
 | 
			
		||||
 | 
			
		||||
Test_cayley_cg_SOURCES=Test_cayley_cg.cc
 | 
			
		||||
@@ -78,6 +78,10 @@ Test_GaugeAction_SOURCES=Test_GaugeAction.cc
 | 
			
		||||
Test_GaugeAction_LDADD=-lGrid
 | 
			
		||||
 | 
			
		||||
 | 
			
		||||
Test_hmc_SOURCES=Test_hmc.cc
 | 
			
		||||
Test_hmc_LDADD=-lGrid
 | 
			
		||||
 | 
			
		||||
 | 
			
		||||
Test_lie_generators_SOURCES=Test_lie_generators.cc
 | 
			
		||||
Test_lie_generators_LDADD=-lGrid
 | 
			
		||||
 | 
			
		||||
 
 | 
			
		||||
							
								
								
									
										36
									
								
								tests/Test_hmc.cc
									
									
									
									
									
										Normal file
									
								
							
							
						
						
									
										36
									
								
								tests/Test_hmc.cc
									
									
									
									
									
										Normal file
									
								
							@@ -0,0 +1,36 @@
 | 
			
		||||
#include "Grid.h"
 | 
			
		||||
 | 
			
		||||
 | 
			
		||||
using namespace std;
 | 
			
		||||
using namespace Grid;
 | 
			
		||||
using namespace Grid::QCD;
 | 
			
		||||
 | 
			
		||||
int main (int argc, char ** argv)
 | 
			
		||||
{
 | 
			
		||||
  Grid_init(&argc,&argv);
 | 
			
		||||
 | 
			
		||||
  std::vector<int> latt_size   = GridDefaultLatt();
 | 
			
		||||
  std::vector<int> simd_layout = GridDefaultSimd(4,vComplex::Nsimd());
 | 
			
		||||
  std::vector<int> mpi_layout  = GridDefaultMpi();
 | 
			
		||||
 | 
			
		||||
  latt_size.resize(4);
 | 
			
		||||
 | 
			
		||||
  latt_size[0] = 8;
 | 
			
		||||
  latt_size[1] = 8;
 | 
			
		||||
  latt_size[2] = 8;
 | 
			
		||||
  latt_size[3] = 8;
 | 
			
		||||
  double volume = latt_size[0]*latt_size[1]*latt_size[2]*latt_size[3];
 | 
			
		||||
  
 | 
			
		||||
  GridCartesian           Fine(latt_size,simd_layout,mpi_layout);
 | 
			
		||||
  GridParallelRNG       FineRNG(&Fine);
 | 
			
		||||
  GridSerialRNG       SerialRNG;
 | 
			
		||||
  FineRNG.SeedRandomDevice();
 | 
			
		||||
  
 | 
			
		||||
  WilsonGaugeAction<LatticeLorentzColourMatrix, LatticeColourMatrix> Waction(6.0);
 | 
			
		||||
  //Collect actions
 | 
			
		||||
  ActionLevel Level;
 | 
			
		||||
  Level.push_back(&Waction);
 | 
			
		||||
  
 | 
			
		||||
 | 
			
		||||
  //Integrator<IntegratorLeapFrog(12,10,1.0);
 | 
			
		||||
}
 | 
			
		||||
		Reference in New Issue
	
	Block a user