/************************************************************************************* Grid physics library, www.github.com/paboyle/Grid Source file: ./lib/algorithms/iterative/ImplicitlyRestartedLanczos.h Copyright (C) 2015 Author: Peter Boyle Author: Chulwoo Jung Author: Guido Cossu This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. See the full license in the file "LICENSE" in the top level distribution directory *************************************************************************************/ /* END LEGAL */ #ifndef GRID_IRL_H #define GRID_IRL_H #include //memset namespace Grid { enum IRLdiagonalisation { IRLdiagonaliseWithDSTEGR, IRLdiagonaliseWithQR, IRLdiagonaliseWithEigen }; //////////////////////////////////////////////////////////////////////////////// // Helper class for sorting the evalues AND evectors by Field // Use pointer swizzle on vectors //////////////////////////////////////////////////////////////////////////////// template class SortEigen { private: static bool less_lmd(RealD left,RealD right){ return left > right; } static bool less_pair(std::pair& left, std::pair& right){ return left.first > (right.first); } public: void push(std::vector& lmd,std::vector& evec,int N) { //////////////////////////////////////////////////////////////////////// // PAB: FIXME: VERY VERY VERY wasteful: takes a copy of the entire vector set. // : The vector reorder should be done by pointer swizzle somehow //////////////////////////////////////////////////////////////////////// std::vector cpy(lmd.size(),evec[0]._grid); for(int i=0;i > emod(lmd.size()); for(int i=0;i(lmd[i],&cpy[i]); partial_sort(emod.begin(),emod.begin()+N,emod.end(),less_pair); typename std::vector >::iterator it = emod.begin(); for(int i=0;ifirst; evec[i]=*(it->second); ++it; } } void push(std::vector& lmd,int N) { std::partial_sort(lmd.begin(),lmd.begin()+N,lmd.end(),less_lmd); } bool saturated(RealD lmd, RealD thrs) { return fabs(lmd) > fabs(thrs); } }; ///////////////////////////////////////////////////////////// // Implicitly restarted lanczos ///////////////////////////////////////////////////////////// template class ImplicitlyRestartedLanczos { private: int MaxIter; // Max iterations int Nstop; // Number of evecs checked for convergence int Nk; // Number of converged sought int Nm; // Nm -- total number of vectors RealD eresid; IRLdiagonalisation diagonalisation; //////////////////////////////////// // Embedded objects //////////////////////////////////// SortEigen _sort; LinearOperatorBase &_Linop; OperatorFunction &_poly; ///////////////////////// // Constructor ///////////////////////// public: ImplicitlyRestartedLanczos(LinearOperatorBase &Linop, // op OperatorFunction & poly, // polynomial int _Nstop, // really sought vecs int _Nk, // sought vecs int _Nm, // total vecs RealD _eresid, // resid in lmd deficit int _MaxIter, // Max iterations IRLdiagonalisation _diagonalisation= IRLdiagonaliseWithEigen ) : _Linop(Linop), _poly(poly), Nstop(_Nstop), Nk(_Nk), Nm(_Nm), eresid(_eresid), MaxIter(_MaxIter), diagonalisation(_diagonalisation) { }; //////////////////////////////// // Helpers //////////////////////////////// static RealD normalise(Field& v) { RealD nn = norm2(v); nn = sqrt(nn); v = v * (1.0/nn); return nn; } void orthogonalize(Field& w, std::vector& evec, int k) { typedef typename Field::scalar_type MyComplex; MyComplex ip; for(int j=0; j K P = M − K † Compute the factorization AVM = VM HM + fM eM repeat Q=I for i = 1,...,P do QiRi =HM −θiI Q = QQi H M = Q †i H M Q i end for βK =HM(K+1,K) σK =Q(M,K) r=vK+1βK +rσK VK =VM(1:M)Q(1:M,1:K) HK =HM(1:K,1:K) →AVK =VKHK +fKe†K † Extend to an M = K + P step factorization AVM = VMHM + fMeM until convergence */ void calc(std::vector& eval, std::vector& evec, const Field& src, int& Nconv) { GridBase *grid = evec[0]._grid; assert(grid == src._grid); std::cout << GridLogMessage <<"**************************************************************************"<< std::endl; std::cout << GridLogMessage <<" ImplicitlyRestartedLanczos::calc() starting iteration 0 / "<< MaxIter<< std::endl; std::cout << GridLogMessage <<"**************************************************************************"<< std::endl; std::cout << GridLogMessage <<" -- seek Nk = " << Nk <<" vectors"<< std::endl; std::cout << GridLogMessage <<" -- accept Nstop = " << Nstop <<" vectors"<< std::endl; std::cout << GridLogMessage <<" -- total Nm = " << Nm <<" vectors"<< std::endl; std::cout << GridLogMessage <<" -- size of eval = " << eval.size() << std::endl; std::cout << GridLogMessage <<" -- size of evec = " << evec.size() << std::endl; if ( diagonalisation == IRLdiagonaliseWithDSTEGR ) { std::cout << GridLogMessage << "Diagonalisation is DSTEGR "< lme(Nm); std::vector lme2(Nm); std::vector eval2(Nm); Eigen::MatrixXd Qt = Eigen::MatrixXd::Zero(Nm,Nm); std::vector Iconv(Nm); std::vector B(Nm,grid); // waste of space replicating Field f(grid); Field v(grid); int k1 = 1; int k2 = Nk; Nconv = 0; RealD beta_k; // Set initial vector evec[0] = src; std::cout << GridLogMessage <<"norm2(src)= " << norm2(src)<=Nstop ){ goto converged; } } // end of iter loop std::cout << GridLogMessage <<"**************************************************************************"<< std::endl; std::cout<< GridLogError <<" ImplicitlyRestartedLanczos::calc() NOT converged."; std::cout << GridLogMessage <<"**************************************************************************"<< std::endl; abort(); converged: // Sorting eval.resize(Nconv); evec.resize(Nconv,grid); for(int i=0; i& lmd, std::vector& lme, std::vector& evec, Field& w,int Nm,int k) { const RealD tiny = 1.0e-20; assert( k< Nm ); _poly(_Linop,evec[k],w); // 3. wk:=Avk−βkv_{k−1} if(k>0) w -= lme[k-1] * evec[k-1]; ComplexD zalph = innerProduct(evec[k],w); // 4. αk:=(wk,vk) RealD alph = real(zalph); w = w - alph * evec[k];// 5. wk:=wk−αkvk RealD beta = normalise(w); // 6. βk+1 := ∥wk∥2. If βk+1 = 0 then Stop // 7. vk+1 := wk/βk+1 lmd[k] = alph; lme[k] = beta; if ( k > 0 ) orthogonalize(w,evec,k); // orthonormalise if ( k < Nm-1) evec[k+1] = w; if ( beta < tiny ) std::cout << GridLogMessage << " beta is tiny "<& lmd, std::vector& lme, int Nk, int Nm, Eigen::MatrixXd & Qt, // Nm x Nm GridBase *grid) { Eigen::MatrixXd TriDiag = Eigen::MatrixXd::Zero(Nk,Nk); for(int i=0;i eigensolver(TriDiag); for (int i = 0; i < Nk; i++) { lmd[Nk-1-i] = eigensolver.eigenvalues()(i); } for (int i = 0; i < Nk; i++) { for (int j = 0; j < Nk; j++) { Qt(Nk-1-i,j) = eigensolver.eigenvectors()(j,i); } } } /////////////////////////////////////////////////////////////////////////// // File could end here if settle on Eigen ??? /////////////////////////////////////////////////////////////////////////// void qr_decomp(std::vector& lmd, // Nm std::vector& lme, // Nm int Nk, int Nm, // Nk, Nm Eigen::MatrixXd& Qt, // Nm x Nm matrix RealD Dsh, int kmin, int kmax) { int k = kmin-1; RealD x; RealD Fden = 1.0/hypot(lmd[k]-Dsh,lme[k]); RealD c = ( lmd[k] -Dsh) *Fden; RealD s = -lme[k] *Fden; RealD tmpa1 = lmd[k]; RealD tmpa2 = lmd[k+1]; RealD tmpb = lme[k]; lmd[k] = c*c*tmpa1 +s*s*tmpa2 -2.0*c*s*tmpb; lmd[k+1] = s*s*tmpa1 +c*c*tmpa2 +2.0*c*s*tmpb; lme[k] = c*s*(tmpa1-tmpa2) +(c*c-s*s)*tmpb; x =-s*lme[k+1]; lme[k+1] = c*lme[k+1]; for(int i=0; i& lmd, std::vector& lme, int Nk, int Nm, Eigen::MatrixXd & Qt, GridBase *grid) { Qt = Eigen::MatrixXd::Identity(Nm,Nm); if ( diagonalisation == IRLdiagonaliseWithDSTEGR ) { diagonalize_lapack(lmd,lme,Nk,Nm,Qt,grid); } else if ( diagonalisation == IRLdiagonaliseWithQR ) { diagonalize_QR(lmd,lme,Nk,Nm,Qt,grid); } else if ( diagonalisation == IRLdiagonaliseWithEigen ) { diagonalize_Eigen(lmd,lme,Nk,Nm,Qt,grid); } else { assert(0); } } #ifdef USE_LAPACK void LAPACK_dstegr(char *jobz, char *range, int *n, double *d, double *e, double *vl, double *vu, int *il, int *iu, double *abstol, int *m, double *w, double *z, int *ldz, int *isuppz, double *work, int *lwork, int *iwork, int *liwork, int *info); #endif void diagonalize_lapack(std::vector& lmd, std::vector& lme, int Nk, int Nm, Eigen::MatrixXd& Qt, GridBase *grid) { #ifdef USE_LAPACK const int size = Nm; int NN = Nk; double evals_tmp[NN]; double evec_tmp[NN][NN]; memset(evec_tmp[0],0,sizeof(double)*NN*NN); double DD[NN]; double EE[NN]; for (int i = 0; i< NN; i++) { for (int j = i - 1; j <= i + 1; j++) { if ( j < NN && j >= 0 ) { if (i==j) DD[i] = lmd[i]; if (i==j) evals_tmp[i] = lmd[i]; if (j==(i-1)) EE[j] = lme[j]; } } } int evals_found; int lwork = ( (18*NN) > (1+4*NN+NN*NN)? (18*NN):(1+4*NN+NN*NN)) ; int liwork = 3+NN*10 ; int iwork[liwork]; double work[lwork]; int isuppz[2*NN]; char jobz = 'V'; // calculate evals & evecs char range = 'I'; // calculate all evals // char range = 'A'; // calculate all evals char uplo = 'U'; // refer to upper half of original matrix char compz = 'I'; // Compute eigenvectors of tridiagonal matrix int ifail[NN]; int info; int total = grid->_Nprocessors; int node = grid->_processor; int interval = (NN/total)+1; double vl = 0.0, vu = 0.0; int il = interval*node+1 , iu = interval*(node+1); if (iu > NN) iu=NN; double tol = 0.0; if (1) { memset(evals_tmp,0,sizeof(double)*NN); if ( il <= NN){ LAPACK_dstegr(&jobz, &range, &NN, (double*)DD, (double*)EE, &vl, &vu, &il, &iu, // these four are ignored if second parameteris 'A' &tol, // tolerance &evals_found, evals_tmp, (double*)evec_tmp, &NN, isuppz, work, &lwork, iwork, &liwork, &info); for (int i = iu-1; i>= il-1; i--){ evals_tmp[i] = evals_tmp[i - (il-1)]; if (il>1) evals_tmp[i-(il-1)]=0.; for (int j = 0; j< NN; j++){ evec_tmp[i][j] = evec_tmp[i - (il-1)][j]; if (il>1) evec_tmp[i-(il-1)][j]=0.; } } } { grid->GlobalSumVector(evals_tmp,NN); grid->GlobalSumVector((double*)evec_tmp,NN*NN); } } // Safer to sort instead of just reversing it, // but the document of the routine says evals are sorted in increasing order. // qr gives evals in decreasing order. for(int i=0;i& lmd, std::vector& lme, int Nk, int Nm, Eigen::MatrixXd & Qt, GridBase *grid) { int Niter = 100*Nm; int kmin = 1; int kmax = Nk; // (this should be more sophisticated) for(int iter=0; iter= kmin; --j){ RealD dds = fabs(lmd[j-1])+fabs(lmd[j]); if(fabs(lme[j-1])+dds > dds){ kmax = j+1; goto continued; } } Niter = iter; return; continued: for(int j=0; j dds){ kmin = j+1; break; } } } std::cout << GridLogError << "[QL method] Error - Too many iteration: "<