Merge remote-tracking branch 'upstream/master'

lib/algorithms/CoarsenedMatrix.h

@@ -117,15 +117,15 @@ namespace Grid {
       }
       Orthogonalise();
     }
-    virtual void CreateSubspace(GridParallelRNG  &RNG,LinearOperatorBase<FineField> &hermop) {
+    virtual void CreateSubspace(GridParallelRNG  &RNG,LinearOperatorBase<FineField> &hermop,int nn=nbasis) {
 
       RealD scale;
 
-      ConjugateGradient<FineField> CG(1.0e-4,10000);
+      ConjugateGradient<FineField> CG(2.0e-3,10000);
       FineField noise(FineGrid);
       FineField Mn(FineGrid);
 
-      for(int b=0;b<nbasis;b++){
+      for(int b=0;b<nn;b++){
 	
 	gaussian(RNG,noise);
 	scale = std::pow(norm2(noise),-0.5); 
@@ -133,7 +133,7 @@ namespace Grid {
 
 	hermop.Op(noise,Mn); std::cout << "noise   ["<<b<<"] <n|MdagM|n> "<<norm2(Mn)<<std::endl;
 
-	for(int i=0;i<2;i++){
+	for(int i=0;i<1;i++){
 
 	  CG(hermop,noise,subspace[b]);
 
@@ -144,7 +144,8 @@ namespace Grid {
 	}
 
 	hermop.Op(noise,Mn); std::cout << "filtered["<<b<<"] <f|MdagM|f> "<<norm2(Mn)<<std::endl;
-	subspace[b] = noise;
+	subspace[b]   = noise;
+
       }
 
       Orthogonalise();

lib/algorithms/LinearOperator.h

@@ -71,6 +71,47 @@ namespace Grid {
       }
     };
 
+    ////////////////////////////////////////////////////////////////////
+    // Construct herm op and shift it for mgrid smoother
+    ////////////////////////////////////////////////////////////////////
+    template<class Matrix,class Field>
+    class ShiftedMdagMLinearOperator : public LinearOperatorBase<Field> {
+      Matrix &_Mat;
+      RealD _shift;
+    public:
+    ShiftedMdagMLinearOperator(Matrix &Mat,RealD shift): _Mat(Mat), _shift(shift){};
+      // Support for coarsening to a multigrid
+      void OpDiag (const Field &in, Field &out) {
+	_Mat.Mdiag(in,out);
+	assert(0);
+      }
+      void OpDir  (const Field &in, Field &out,int dir,int disp) {
+	_Mat.Mdir(in,out,dir,disp);
+	assert(0);
+      }
+      void Op     (const Field &in, Field &out){
+	_Mat.M(in,out);
+	assert(0);
+      }
+      void AdjOp     (const Field &in, Field &out){
+	_Mat.Mdag(in,out);
+	assert(0);
+      }
+      void HermOpAndNorm(const Field &in, Field &out,RealD &n1,RealD &n2){
+	_Mat.MdagM(in,out,n1,n2);
+	out = out + _shift*in;
+
+	ComplexD dot;	
+	dot= innerProduct(in,out);
+	n1=real(dot);
+	n2=norm2(out);
+      }
+      void HermOp(const Field &in, Field &out){
+	RealD n1,n2;
+	HermOpAndNorm(in,out,n1,n2);
+      }
+    };
+
     ////////////////////////////////////////////////////////////////////
     // Wrap an already herm matrix
     ////////////////////////////////////////////////////////////////////

lib/algorithms/approx/Chebyshev.h

@@ -50,6 +50,15 @@ namespace Grid {
       return;
     }
 
+    // Convenience for plotting the approximation
+    void   PlotApprox(std::ostream &out) {
+      out<<"Polynomial approx ["<<lo<<","<<hi<<"]"<<std::endl;
+      for(double x=lo;x<hi;x+=(hi-lo)/50.0){
+	out <<x<<"\t"<<approx(x)<<std::endl;
+      }
+    };
+
+
     Chebyshev(double _lo,double _hi,int _order, double (* func)(double) ){
       lo=_lo;
       hi=_hi;
@@ -95,46 +104,39 @@ namespace Grid {
       return sum;
     };
 
-    // Convenience for plotting the approximation
-    void   PlotApprox(std::ostream &out) {
-      out<<"Polynomial approx ["<<lo<<","<<hi<<"]"<<std::endl;
-      for(double x=lo;x<hi;x+=(hi-lo)/50.0){
-	out <<x<<"\t"<<approx(x)<<std::endl;
-      }
-    };
-
-    // Implement the required interface; could require Lattice base class
+    // Implement the required interface
     void operator() (LinearOperatorBase<Field> &Linop, const Field &in, Field &out) {
 
-      Field T0 = in;
-      Field T1 = T0; // Field T1(T0._grid); more efficient but hardwires Lattice class
-      Field T2 = T1;
+      GridBase *grid=in._grid;
+
+      int vol=grid->gSites();
+
+      Field T0(grid); T0 = in;  
+      Field T1(grid); 
+      Field T2(grid);
+      Field y(grid);
       
-      // use a pointer trick to eliminate copies
       Field *Tnm = &T0;
       Field *Tn  = &T1;
       Field *Tnp = &T2;
-      Field y   = in;
-  
+
+      std::cout << "Chebyshev ["<<lo<<","<<hi<<"]"<< " order "<<order <<std::endl;
+      // Tn=T1 = (xscale M + mscale)in
       double xscale = 2.0/(hi-lo);
       double mscale = -(hi+lo)/(hi-lo);
-
-      // Tn=T1 = (xscale M + mscale)in
-      Linop.Op(T0,y);
-
+      Linop.HermOp(T0,y);
       T1=y*xscale+in*mscale;
 
       // sum = .5 c[0] T0 + c[1] T1
       out = (0.5*Coeffs[0])*T0 + Coeffs[1]*T1;
-
       for(int n=2;n<order;n++){
 	
-	Linop.Op(*Tn,y);
+	Linop.HermOp(*Tn,y);
 
 	y=xscale*y+mscale*(*Tn);
 
 	*Tnp=2.0*y-(*Tnm);
-	
+
 	out=out+Coeffs[n]* (*Tnp);
 
 	// Cycle pointers to avoid copies

lib/algorithms/approx/Remez.h

@@ -15,7 +15,7 @@
 #ifndef INCLUDED_ALG_REMEZ_H
 #define INCLUDED_ALG_REMEZ_H
 
-#include <algorithms/approx/bigfloat_double.h>
+#include <algorithms/approx/bigfloat.h>
 
 #define JMAX 10000 //Maximum number of iterations of Newton's approximation
 #define SUM_MAX 10 // Maximum number of terms in exponential

lib/algorithms/iterative/ConjugateGradient.h

@@ -15,7 +15,7 @@ public:
     Integer MaxIterations;
     int verbose;
     ConjugateGradient(RealD tol,Integer maxit) : Tolerance(tol), MaxIterations(maxit) { 
-      verbose=1;
+      verbose=0;
     };
 
 

lib/algorithms/iterative/PrecGeneralisedConjugateResidual.h

@@ -137,7 +137,7 @@ namespace Grid {
 
 	cp = axpy_norm(r,-a,q[peri_k],r);  
 
-	std::cout<< " VPCG_step resid" <<sqrt(cp/rsq)<<std::endl; 
+	std::cout<< " VPGCR_step resid" <<sqrt(cp/rsq)<<std::endl; 
 	if((k==nstep-1)||(cp<rsq)){
 	  return cp;
 	}

lib/qcd/action/fermion/WilsonKernels.cc

@@ -1,5 +1,4 @@
 #include <Grid.h>
-
 namespace Grid {
 namespace QCD {
 
@@ -13,7 +12,6 @@ void DiracOptDhopSite(CartesianStencil &st,LatticeDoubledGaugeField &U,
     vHalfSpinColourVector Uchi;
     int offset,local,perm, ptype;
 
-
     // Xp
     int ss = sF;
     offset = st._offsets [Xp][ss];

lib/qcd/action/fermion/g5HermitianLinop.h

@@ -1,7 +1,9 @@
 #ifndef G5_HERMITIAN_LINOP
 #define G5_HERMITIAN_LINOP
+
 namespace Grid {
   namespace QCD {
+
 ////////////////////////////////////////////////////////////////////
 // Wrap an already herm matrix
 ////////////////////////////////////////////////////////////////////

lib/qcd/hmc/integrators/Integrator.cc

@@ -18,7 +18,7 @@ namespace Grid{
       Pmu = zero;
       for(int mu=0;mu<Nd;mu++){
 	SU3::GaussianLieAlgebraMatrix(pRNG, Pmu);
-	pokeLorentz(P, Pmu, mu);
+	PokeIndex<LorentzIndex>(P, Pmu, mu);
       }
       
     }

lib/qcd/hmc/integrators/Integrator.h

@@ -77,10 +77,10 @@ namespace Grid{
 	LatticeColourMatrix Umu(U._grid);
 	LatticeColourMatrix Pmu(U._grid);
 	for (int mu = 0; mu < Nd; mu++){
-	  Umu=peekLorentz(U, mu);
-	  Pmu=peekLorentz(*P, mu);
+	  Umu=PeekIndex<LorentzIndex>(U, mu);
+	  Pmu=PeekIndex<LorentzIndex>(*P, mu);
 	  Umu = expMat(Pmu, ep, Params.Nexp)*Umu;
-	  pokeLorentz(U, Umu, mu);
+	  PokeIndex<LorentzIndex>(U, Umu, mu);
 	}
 
       }

lib/qcd/hmc/integrators/Integrator_base.h

@@ -0,0 +1,212 @@
+//--------------------------------------------------------------------
+/*! @file Integrator_base.h
+ * @brief Declaration of classes for the abstract Molecular Dynamics integrator
+ *
+ * @author Guido Cossu
+ */
+//--------------------------------------------------------------------
+
+#ifndef INTEGRATOR_INCLUDED
+#define INTEGRATOR_INCLUDED
+
+#include <memory>
+
+class Observer;
+
+
+/*! @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 LeapFrog;
+
+
+    struct IntegratorParameters{
+      int Nexp;
+      int MDsteps;  // number of outer steps
+      RealD trajL;  // trajectory length 
+      RealD stepsize;
+
+      IntegratorParameters(int Nexp_,
+			   int MDsteps_, 
+			   RealD trajL_):
+	Nexp(Nexp_),MDsteps(MDsteps_),trajL(trajL_),stepsize(trajL/MDsteps){};
+    };
+
+
+    namespace MDutils{
+      void generate_momenta(LatticeLorentzColourMatrix&,GridParallelRNG&);
+      void generate_momenta_su3(LatticeLorentzColourMatrix&,GridParallelRNG&);
+    }
+
+    
+    
+
+
+    template< class IntegratorPolicy >
+    class Integrator{
+    private:
+      IntegratorParameters Params;
+      const ActionSet as;
+      const std::vector<int> Nrel; //relative step size per level
+      //ObserverList observers; // not yet
+      std::unique_ptr<LatticeLorentzColourMatrix> P;
+      
+      IntegratorPolicy TheIntegrator;// contains parameters too
+
+
+      void update_P(LatticeLorentzColourMatrix&U, int level,double ep){
+	for(int a=0; a<as[level].size(); ++a){
+	  LatticeLorentzColourMatrix force(U._grid);
+	  as[level].at(a)->deriv(U,force);
+	  *P -= force*ep;
+	}
+      }
+
+
+      void update_U(LatticeLorentzColourMatrix&U, double ep){
+	//rewrite exponential to deal with the lorentz index?
+	LatticeColourMatrix Umu(U._grid);
+	LatticeColourMatrix Pmu(U._grid);
+	for (int mu = 0; mu < Nd; mu++){
+	  Umu=PeekIndex<LorentzIndex>(U, mu);
+	  Pmu=PeekIndex<LorentzIndex>(*P, mu);
+	  Umu = expMat(Pmu, Complex(ep, 0.0))*Umu;
+	}
+
+      }
+      
+      void register_observers();
+      void notify_observers();
+      
+      friend void IntegratorPolicy::step (LatticeLorentzColourMatrix& U, 
+				     int level, std::vector<int>& clock,
+				     Integrator<LeapFrog>* Integ);
+    public:
+      Integrator(IntegratorParameters Par,
+		 ActionSet& Aset, std::vector<int> Nrel_):
+	Params(Par),as(Aset),Nrel(Nrel_){
+	assert(as.size() == Nrel.size());
+      };
+      
+      ~Integrator(){}
+
+
+      //Initialization of momenta and actions
+      void init(LatticeLorentzColourMatrix& U,
+		GridParallelRNG& pRNG){
+	std::cout<< "Integrator init\n";
+	if (!P)
+	  P = new LatticeLorentzColourMatrix(U._grid);
+	MDutils::generate_momenta(*P,pRNG);
+	
+	for(int level=0; level< as.size(); ++level){
+	  for(int actionID=0; actionID<as.at(level).size(); ++actionID){
+	    as[level].at(actionID)->init(U, pRNG);
+	  }
+	}
+      }
+
+      
+
+      RealD S(LatticeLorentzColourMatrix& U){
+	// Momenta
+	LatticeComplex Hloc = - trace((*P)*adj(*P));
+	Complex Hsum = sum(Hloc);
+	
+	RealD H = Hsum.real();
+
+	// Actions
+	for(int level=0; level<as.size(); ++level)
+	  for(int actionID=0; actionID<as.at(level).size(); ++actionID)
+	    H += as[level].at(actionID)->S(U);
+	
+	return H;
+      }
+      
+      
+
+      void integrate(LatticeLorentzColourMatrix& U, int level){
+	std::vector<int> clock;
+	clock.resize(as.size(),0);
+	for(int step=0; step< Params.MDsteps; ++step)   // MD step
+	  TheIntegrator.step(U,0,clock, *(this));
+      }
+    };
+    
+
+    class MinimumNorm2{
+      const double lambda = 0.1931833275037836;
+    public:
+      void step (LatticeLorentzColourMatrix& U, int level, std::vector<int>& clock);
+      
+    };
+    
+    class LeapFrog{
+    public:
+      void step (LatticeLorentzColourMatrix& U, 
+		 int level, std::vector<int>& clock,
+		 Integrator<LeapFrog>* Integ){
+	// cl  : current level
+	// fl  : final level
+	// eps : current step size
+	
+	int fl = Integ->as.size() -1;
+	double eps = Integ->Params.stepsize;
+	
+	// Get current level step size
+	for(int l=0; l<=level; ++l) eps/= Integ->Nrel[l];
+	
+	int fin = 1;
+	for(int l=0; l<=level; ++l) fin*= Integ->Nrel[l];
+	fin = 2*Integ->Params.MDsteps*fin - 1;
+	
+	for(int e=0; e<Integ->Nrel[level]; ++e){
+	  
+	  if(clock[level] == 0){    // initial half step
+	    Integ->update_P(U, level,eps/2);
+	    ++clock[level];
+	    for(int l=0; l<level;++l) std::cout<<"   ";
+	    std::cout<<"P "<< 0.5*clock[level] <<std::endl;
+	  }
+	  if(level == fl){          // lowest level
+	    Integ->update_U(U, eps);
+	    for(int l=0; l<level;++l) std::cout<<"   ";
+	    std::cout<<"U "<< 0.5*(clock[level]+1) <<std::endl;
+	  }else{                 // recursive function call
+	    step(U, level+1,clock, Integ);
+	  }
+	  if(clock[level] == fin){  // final half step
+	    Integ->update_P(U, level,eps/2);
+	    
+	    ++clock[level];
+	    for(int l=0; l<level;++l) std::cout<<"   ";
+	    std::cout<<"P "<< 0.5*clock[level] <<std::endl;
+	  }else{                  // bulk step
+	    Integ->update_P(U, level,eps);
+	    
+	    clock[level]+=2;
+	    for(int l=0; l<level;++l) std::cout<<"   ";
+	    std::cout<<"P "<< 0.5*clock[level] <<std::endl;
+	  }
+	}
+
+
+
+
+      }
+    };
+
+
+
+
+    
+  }
+}
+#endif//INTEGRATOR_INCLUDED