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Grid/Grid/algorithms/iterative/KrylovSchur.h
Patrick R Oare 68af1bba67 commented some slow code out
2025-10-31 11:47:29 -04:00

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/*************************************************************************************
Grid physics library, www.github.com/paboyle/Grid
Source file: ./lib/algorithms/iterative/KrylovSchur.h
Copyright (C) 2015
Author: Peter Boyle <paboyle@ph.ed.ac.uk>
Author: paboyle <paboyle@ph.ed.ac.uk>
Author: Patrick Oare <poare@bnl.gov>
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_KRYLOVSCHUR_H
#define GRID_KRYLOVSCHUR_H
NAMESPACE_BEGIN(Grid);
/**
* Options for which Ritz values to keep in implicit restart. TODO move this and utilities into a new file
*/
enum RitzFilter {
EvalNormSmall, // Keep evals with smallest norm
EvalNormLarge, // Keep evals with largest norm
EvalReSmall, // Keep evals with smallest real part
EvalReLarge, // Keep evals with largest real part
EvalImSmall, // Keep evals with smallest imaginary part
EvalImLarge, // Keep evals with largest imaginary part
EvalImNormSmall, // Keep evals with smallest |imaginary| part
EvalImNormLarge, // Keep evals with largest |imaginary| part
};
/** Selects the RitzFilter corresponding to the input string. */
inline RitzFilter selectRitzFilter(std::string s) {
if (s == "EvalNormSmall") { return EvalNormSmall; } else
if (s == "EvalNormLarge") { return EvalNormLarge; } else
if (s == "EvalReSmall") { return EvalReSmall; } else
if (s == "EvalReLarge") { return EvalReLarge; } else
if (s == "EvalImSmall") { return EvalImSmall; } else
if (s == "EvalImLarge") { return EvalImLarge; } else
if (s == "EvalImNormSmall") { return EvalImNormSmall; } else
if (s == "EvalImNormLarge") { return EvalImNormLarge; } else
{ assert(0); }
}
/** Returns a string saying which RitzFilter it is. */
inline std::string rfToString(RitzFilter RF) {
switch (RF) {
case EvalNormSmall:
return "EvalNormSmall";
case EvalNormLarge:
return "EvalNormLarge";
case EvalReSmall:
return "EvalReSmall";
case EvalReLarge:
return "EvalReLarge";
case EvalImSmall:
return "EvalImSmall";
case EvalImLarge:
return "EvalImLarge";
case EvalImNormSmall:
return "EvalImNormSmall";
case EvalImNormLarge:
return "EvalImNormLarge";
default:
assert(0);
}
}
// Select comparison function from RitzFilter
struct ComplexComparator
{
RitzFilter RF;
ComplexComparator (RitzFilter _rf) : RF(_rf) {}
bool operator()(std::complex<double> z1, std::complex<double> z2) {
switch (RF) {
case EvalNormSmall:
return std::abs(z1) < std::abs(z2);
case EvalNormLarge:
return std::abs(z1) > std::abs(z2);
case EvalReSmall:
return std::real(z1) < std::real(z2); // DELETE THE ABS HERE!!!
case EvalReLarge:
return std::real(z1) > std::real(z2);
case EvalImSmall:
return std::imag(z1) < std::imag(z2);
case EvalImLarge:
return std::imag(z1) > std::imag(z2);
case EvalImNormSmall:
return std::abs(std::imag(z1)) < std::abs(std::imag(z2));
case EvalImNormLarge:
return std::abs(std::imag(z1)) > std::abs(std::imag(z2));
default:
assert(0);
}
}
};
/**
* Computes a complex Schur decomposition of a complex matrix A using Eigen's matrix library. The Schur decomposition,
* A = Q^\dag S Q
* factorizes A into a unitary matrix Q and an upper triangular matrix S. The eigenvalues of A lie on the diagonal of the upper triangular matrix S.
* The Schur decomposition is not unique: in particular, any ordering of the eigenvalues of A can be used as the diagonal of the matrix S.
* This class supports eigenvalue reordering by swapping two adjacent eigenvalues with a unitary transformation.
*/
class ComplexSchurDecomposition {
private:
typedef Eigen::MatrixXcd CMat;
CMat A; // Matrix to decompose, A = Q^\dag S Q
CMat Q; // Unitary matrix Q
CMat S; // Upper triangular matrix S
// Placeholders for Givens rotation
CMat Givens; // Givens rotation
ComplexD s; // off-diagonal element
ComplexD lam1; // First eval for swap
ComplexD lam2; // Second eval for swap
ComplexD phi; // phase of s
RealD r; // norm of s and lam2 - lam1
int Nm; // size of matrix problem
ComplexComparator cCompare; // function to sort the Schur matrix.
public:
/**
* If the input matrix _A is in Hessenberg form (upper triangular + first subdiagonal non-zero), then the Schur
* decomposition is easier to compute.
*/
ComplexSchurDecomposition(CMat _A, bool isHess, RitzFilter ritzFilter = EvalReSmall) : A(_A), Nm (_A.rows()), cCompare (ritzFilter)
{
Eigen::ComplexSchur<CMat> schur (Nm);
if (isHess) {
schur.computeFromHessenberg(_A, CMat::Identity(Nm, Nm), true);
} else {
schur.compute(_A, true);
}
S = schur.matrixT();
Q = schur.matrixU().adjoint(); // Eigen computes A = Q S Q^\dag, we want A = Q^\dag S Q
}
// Getters
int getNm() { return Nm; } // size of matrix problem
CMat getMatrixA() { return A; } // matrix for decomposition
CMat getMatrixQ() { return Q; } // unitary matrix Q
CMat getMatrixS() { return S; } // Schur matrix (upper triangular) S
CMat getRitz() { return S.diagonal(); }
/**
* Checks the Schur decomposition A = Q^\dag S Q holds for the computed matrices. Returns if the relative
* Frobenius norm || A - Q^\dag S Q || / || A || is less than rtol.
*/
bool checkDecomposition(RealD rtol = 1e-8) {
RealD Anorm = A.norm();
if (Anorm < rtol) {
std::cout << GridLogMessage << "Zero matrix" << std::endl;
return true;
}
std::cout << GridLogDebug << "S = " << std::endl << S << std::endl;
std::cout << GridLogDebug << "Q = " << std::endl << Q << std::endl;
CMat A2 = Q.adjoint() * S * Q;
std::cout << GridLogDebug << "Q^dag S Q = " << std::endl << A2 << std::endl;
RealD dA = (A - A2).norm() / Anorm;
return (dA < rtol);
}
/**
* Swaps the components on the diagonal of the Schur matrix at index i with index i + 1.
* Updates the orthogonal matrix Q accordingly.
*/
void swapEvals(int i) {
assert(0 <= i && i <= Nm - 1); // can only swap blocks with upper left index between 0 and Nm - 1
// get parameters for rotation
s = S(i, i+1);
lam1 = S(i, i);
lam2 = S(i+1, i+1);
phi = s / std::abs(s);
r = std::sqrt(std::pow(std::abs(s), 2) + std::pow(std::abs(lam2 - lam1), 2));
// compute Givens rotation corresponding to these parameters
Givens = CMat::Identity(Nm, Nm);
Givens(i, i) = std::abs(s) / r;
Givens(i+1, i+1) = Givens(i, i);
Givens(i, i+1) = (phi / r) * std::conj(lam2 - lam1);
Givens(i+1, i) = -std::conj(Givens(i, i+1));
// rotate Schur matrix and unitary change of basis matrix Q
S = Givens * S * Givens.adjoint();
Q = Givens * Q;
return;
}
/**
* Reorders a Schur matrix &Schur to have the Ritz values that we would like to keep for
* restart as the first Nk elements on the diagonal.
*
* This algorithm is implemented as Nk iterations of a a reverse bubble sort with comparator compare.
* TODO: pass in compare function as an argument, default to compare with <.
*/
// void schurReorder(int Nk, std::function compare) {
void schurReorder(int Nk) {
for (int i = 0; i < Nk; i++) {
for (int k = 0; k <= Nm - 2; k++) {
int idx = Nm - 2 - k;
// TODO use RitzFilter enum here
// if (std::abs(S(idx, idx)) < std::abs(S(idx+1, idx+1))) { // sort by largest modulus of eigenvalue
// if (std::real(S(idx, idx)) > std::real(S(idx+1, idx+1))) { // sort by smallest real eigenvalue
if ( cCompare(S(idx+1, idx+1), S(idx, idx)) ) { // sort by largest modulus of eigenvalue
swapEvals(idx);
}
}
}
return;
}
void schurReorderBlock() {
// TODO method stub
return;
}
};
// template<class Field>
// inline void writeFile(const Field &field, const std::string &fname) {
// emptyUserRecord record;
// ScidacWriter WR(field.Grid()->IsBoss());
// WR.open(fname);
// WR.writeScidacFieldRecord(field, record, 0); // 0 = Lexico
// WR.close();
// }
/**
* Implementation of the Krylov-Schur algorithm.
*/
template<class Field>
class KrylovSchur {
private:
std::string cname = std::string("KrylovSchur");
int MaxIter; // Max iterations
RealD Tolerance;
RealD ssq;
RealD rtol;
int Nm; // Number of basis vectors to track (equals MaxIter if no restart)
int Nk; // Number of basis vectors to keep every restart (equals -1 if no restart)
int Nstop; // Stop after converging Nstop eigenvectors.
LinearOperatorBase<Field> &Linop;
GridBase *Grid;
RealD approxLambdaMax;
RealD beta_k;
Field u; // Residual vector perpendicular to Krylov space (u_{k+1} in notes)
Eigen::VectorXcd b; // b vector in Schur decomposition (e_{k+1} in Arnoldi).
std::vector<Field> basis; // orthonormal Krylov basis
Eigen::MatrixXcd Rayleigh; // Rayleigh quotient of size Nbasis (after construction)
Eigen::MatrixXcd Qt; // Transpose of basis rotation which projects out high modes.
Eigen::VectorXcd evals; // evals of Rayleigh quotient
std::vector<RealD> ritzEstimates; // corresponding ritz estimates for evals
Eigen::MatrixXcd littleEvecs; // Nm x Nm evecs matrix
std::vector<Field> evecs; // Vector of evec fields
RitzFilter ritzFilter; // how to sort evals
public:
KrylovSchur(LinearOperatorBase<Field> &_Linop, GridBase *_Grid, RealD _Tolerance, RitzFilter filter = EvalReSmall)
: Linop(_Linop), Grid(_Grid), Tolerance(_Tolerance), ritzFilter(filter), u(_Grid), MaxIter(-1), Nm(-1), Nk(-1), Nstop (-1),
evals (0), ritzEstimates (), evecs (), ssq (0.0), rtol (0.0), beta_k (0.0), approxLambdaMax (0.0)
{
u = Zero();
};
/* Getters */
int getNk() { return Nk; }
Eigen::MatrixXcd getRayleighQuotient() { return Rayleigh; }
Field getU() { return u; }
std::vector<Field> getBasis() { return basis; }
Eigen::VectorXcd getEvals() { return evals; }
std::vector<RealD> getRitzEstimates() { return ritzEstimates; }
std::vector<Field> getEvecs() { return evecs; }
/**
* Runs the Krylov-Schur loop.
* - Runs an Arnoldi step to generate the Rayleigh quotient and Krylov basis.
* - Schur decompose the Rayleigh quotient.
* - Permutes the Rayleigh quotient according to the eigenvalues.
* - Truncate the Krylov-Schur expansion.
*/
void operator()(const Field& v0, int _maxIter, int _Nm, int _Nk, int _Nstop, bool doubleOrthog = true) {
MaxIter = _maxIter;
Nm = _Nm; Nk = _Nk;
Nstop = _Nstop;
ssq = norm2(v0);
RealD approxLambdaMax = approxMaxEval(v0);
rtol = Tolerance * approxLambdaMax;
std::cout << GridLogMessage << "Approximate max eigenvalue: " << approxLambdaMax << std::endl;
// rtol = Tolerance;
b = Eigen::VectorXcd::Zero(Nm); // start as e_{k+1}
b(Nm-1) = 1.0;
// basis = new std::vector<Field> (Nm, Grid);
// evecs.reserve();
int start = 0;
Field startVec = v0;
littleEvecs = Eigen::MatrixXcd::Zero(Nm, Nm);
for (int i = 0; i < MaxIter; i++) {
std::cout << GridLogMessage << "Restart Iteration " << i << std::endl;
// Perform Arnoldi steps to compute Krylov basis and Rayleigh quotient (Hess)
arnoldiIteration(startVec, Nm, start, doubleOrthog);
startVec = u; // original code
start = Nk;
// checkKSDecomposition();
// Perform a Schur decomposition on Rayleigh
// ComplexSchurDecomposition schur (Rayleigh, false);
ComplexSchurDecomposition schur (Rayleigh, false, ritzFilter);
std::cout << GridLogDebug << "Schur decomp holds? " << schur.checkDecomposition() << std::endl;
// Rearrange Schur matrix so wanted evals are on top left (like MATLAB's ordschur)
std::cout << GridLogMessage << "Reordering Schur eigenvalues" << std::endl;
schur.schurReorder(Nk);
Eigen::MatrixXcd Q = schur.getMatrixQ();
Qt = Q.adjoint(); // TODO should Q be real?
Eigen::MatrixXcd S = schur.getMatrixS();
// std::cout << GridLogDebug << "Schur decomp holds after reorder? " << schur.checkDecomposition() << std::endl;
std::cout << GridLogMessage << "*** ROTATING TO SCHUR BASIS *** " << std::endl;
// Rotate Krylov basis, b vector, redefine Rayleigh quotient and evecs, and truncate.
Rayleigh = schur.getMatrixS();
b = Q * b; // b^\dag = b^\dag * Q^\dag <==> b = Q*b
// basisRotate(basis, Q, 0, Nm, 0, Nm, Nm);
// basisRotate(evecs, Q, 0, Nm, 0, Nm, Nm);
std::vector<Field> basis2;
// basis2.reserve(Nm);
// for (int i = start; i < Nm; i++) {
// basis2.emplace_back(Grid);
// }
constructUR(basis2, basis, Qt, Nm);
basis = basis2;
// std::vector<Field> evecs2;
// constructUR(evecs2, evecs, Qt, Nm);
// constructRU(evecs2, evecs, Q, Nm);
// evecs = evecs2;
// littleEvecs = littleEvecs * Q.adjoint(); // TODO try this and see if it works
// littleEvecs = Q * littleEvecs; // TODO try this and see if it works
// std::cout << GridLogDebug << "Ritz vectors rotated correctly? " << checkEvecRotation() << std::endl;
// checkKSDecomposition();
std::cout << GridLogMessage << "*** TRUNCATING FOR RESTART *** " << std::endl;
std::cout << GridLogDebug << "Rayleigh before truncation: " << std::endl << Rayleigh << std::endl;
Eigen::MatrixXcd RayTmp = Rayleigh(Eigen::seqN(0, Nk), Eigen::seqN(0, Nk));
Rayleigh = RayTmp;
std::vector<Field> basisTmp = std::vector<Field> (basis.begin(), basis.begin() + Nk);
basis = basisTmp;
Eigen::VectorXcd btmp = b.head(Nk);
b = btmp;
std::cout << GridLogDebug << "Rayleigh after truncation: " << std::endl << Rayleigh << std::endl;
checkKSDecomposition();
// Compute eigensystem of Rayleigh. Note the eigenvectors correspond to the sorted eigenvalues.
computeEigensystem(Rayleigh);
std::cout << GridLogMessage << "Eigenvalues (first Nk sorted): " << std::endl << evals << std::endl;
// check convergence and return if needed.
int Nconv = converged();
std::cout << GridLogMessage << "Number of evecs converged: " << Nconv << std::endl;
if (Nconv >= Nstop || i == MaxIter - 1) {
std::cout << GridLogMessage << "Converged with " << Nconv << " / " << Nstop << " eigenvectors on iteration "
<< i << "." << std::endl;
// basisRotate(evecs, Qt, 0, Nk, 0, Nk, Nm); // Think this might have been the issue
std::cout << GridLogMessage << "Eigenvalues: " << evals << std::endl;
// writeEigensystem(path);
return;
}
}
}
/**
* Constructs the Arnoldi basis for the Krylov space K_n(D, src). (TODO make private)
*
* Parameters
* ----------
* v0 : Field&
* Source to generate Krylov basis.
* Nm : int
* Final size of the basis desired. If the basis becomes complete before a basis of size Nm is constructed
* (determined by relative tolerance Tolerance), stops iteration there.
* doubleOrthog : bool (default = false)
* Whether to double orthogonalize the basis (for numerical cancellations) or not.
* start : int (default = 0)
* If non-zero, assumes part of the Arnoldi basis has already been constructed.
*/
void arnoldiIteration(const Field& v0, int Nm, int start = 0, bool doubleOrthog = true)
{
ComplexD coeff;
Field w (Grid); // A acting on last Krylov vector.
// basis.reserve(Nm);
// for (int i = start; i < Nm; i++) {
// basis.emplace_back(Grid);
// }
// basis.assign(Nm, Field(Grid));
// basis.resize(Nm);
// for (int i = start; i < Nm; i++) {
// basis[i] = Field(Grid);
// }
if (start == 0) { // initialize everything that we need.
RealD v0Norm = 1 / std::sqrt(ssq);
basis.push_back(v0Norm * v0); // normalized source
// basis[0] = v0Norm * v0; // normalized source
Rayleigh = Eigen::MatrixXcd::Zero(Nm, Nm);
u = Zero();
} else {
// assert( start == basis.size() ); // should be starting at the end of basis (start = Nk)
std::cout << GridLogMessage << "Resetting Rayleigh and b" << std::endl;
Eigen::MatrixXcd RayleighCp = Rayleigh;
Rayleigh = Eigen::MatrixXcd::Zero(Nm, Nm);
Rayleigh(Eigen::seqN(0, Nk), Eigen::seqN(0, Nk)) = RayleighCp;
// append b^\dag to Rayleigh, add u to basis
Rayleigh(Nk, Eigen::seqN(0, Nk)) = b.adjoint();
basis.push_back(u);
// basis[start] = u; // TODO make sure this is correct
b = Eigen::VectorXcd::Zero(Nm);
}
// Construct next Arnoldi vector by normalizing w_i = Dv_i - \sum_j v_j h_{ji}
for (int i = start; i < Nm; i++) {
Linop.Op(basis.back(), w);
// Linop.Op(basis[i], w);
for (int j = 0; j < basis.size(); j++) {
coeff = innerProduct(basis[j], w); // coeff = h_{ij}. Note that since {vi} is ONB it's OK to subtract it off after.
Rayleigh(j, i) = coeff;
w -= coeff * basis[j];
}
if (doubleOrthog) {
std::cout << GridLogMessage << "Double orthogonalizing." << std::endl;
for (int j = 0; j < basis.size(); j++) {
coeff = innerProduct(basis[j], w); // see if there is any residual component in basis[j] direction
Rayleigh(j, i) += coeff; // if coeff is non-zero, adjust Rayleigh
w -= coeff * basis[j];
}
}
// add w_i to the pile
if (i < Nm - 1) {
coeff = std::sqrt(norm2(w));
Rayleigh(i+1, i) = coeff;
basis.push_back(
(1.0/coeff) * w
);
// basis[i+1] = (1.0/coeff) * w;
}
// after iterations, update u and beta_k = ||u|| before norm
u = w; // make sure u is normalized
beta_k = std::sqrt(norm2(u)); // beta_k = ||f_k|| determines convergence.
u = (1/beta_k) * u;
}
b(Nm - 1) = beta_k;
// std::cout << GridLogMessage << "|f|^2 after Arnoldi step = " << norm2(f) << std::endl;
std::cout << GridLogMessage << "beta_k = |u| (before norm) after Arnoldi step = " << beta_k << std::endl;
std::cout << GridLogDebug << "Computed Rayleigh quotient = " << std::endl << Rayleigh << std::endl;
return;
}
/**
* Approximates the eigensystem of the linear operator by computing the eigensystem of
* the Rayleigh quotient. Assumes that the Rayleigh quotient has already been constructed (by
* calling the operator() function).
*
* Parameters
* ----------
* Eigen::MatrixXcd& S
* Schur matrix (upper triangular) similar to original Rayleigh quotient.
*/
void computeEigensystem(Eigen::MatrixXcd& S)
{
std::cout << GridLogMessage << "Computing eigenvalues." << std::endl;
evals = S.diagonal();
int n = evals.size(); // should be regular Nm
evecs.clear();
// evecs.assign(n, Field(Grid));
// TODO: is there a faster way to get the eigenvectors of a triangular matrix?
// Rayleigh.triangularView<Eigen::Upper> tri;
Eigen::ComplexEigenSolver<Eigen::MatrixXcd> es;
// es.compute(Rayleigh);
es.compute(S);
littleEvecs = es.eigenvectors();
std::cout << GridLogDebug << "Little evecs: " << littleEvecs << std::endl;
// Convert evecs to lattice fields
for (int k = 0; k < n; k++) {
Eigen::VectorXcd vec = littleEvecs.col(k);
Field tmp (basis[0].Grid());
tmp = Zero();
for (int j = 0; j < basis.size(); j++) {
tmp = tmp + vec[j] * basis[j];
}
evecs.push_back(tmp);
// evecs[k] = tmp;
}
}
/**
* Approximates the maximum eigenvalue of Linop.Op to normalize the residual and test for convergence.
*
* TODO implement in parent class eventually
*
* Parameters
* ----------
* Field& v0
* Source field to start with. Must have non-zero norm.
* int MAX_ITER (default = 50)
* Maximum number of iterations for power approximation.
*
* Returns
* -------
* RealD lamApprox
* Approximation of largest eigenvalue.
*/
RealD approxMaxEval(const Field& v0, int MAX_ITER = 50) {
assert (norm2(v0) > 1e-8); // must have relatively large source norm to start
RealD lamApprox = 0.0;
RealD denom = 1.0; RealD num = 1.0;
Field v0cp (Grid); Field tmp (Grid);
v0cp = v0;
denom = std::sqrt(norm2(v0cp));
for (int i = 0; i < MAX_ITER; i++) {
Linop.Op(v0cp, tmp); // CAREFUL: do not do Op(tmp, tmp)
v0cp = tmp;
num = std::sqrt(norm2(v0cp)); // num = |A^{n+1} v0|
lamApprox = num / denom; // lam = |A^{n+1} v0| / |A^n v0|
std::cout << GridLogDebug << "Approx for max eval: " << lamApprox << std::endl;
denom = num; // denom = |A^{n} v0|
}
return lamApprox;
}
/**
* Computes the number of Krylov-Schur eigenvectors that have converged. An eigenvector s is considered converged
* for a tolerance epsilon if
* r(s) := |\beta e_m^T s| < epsilon
* where beta is the norm of f_{m+1}.
*
* TODO implement in parent class eventually
*
* Parameters
* ----------
*
* Returns
* -------
* int : Number of converged eigenvectors.
*/
int converged() {
int Nconv = 0;
int _Nm = evecs.size();
std::cout << GridLogDebug << "b: " << b << std::endl;
Field tmp (Grid); Field fullEvec (Grid);
ritzEstimates.clear();
// ritzEstimates.resize(_Nm);
for (int k = 0; k < _Nm; k++) {
Eigen::VectorXcd evec_k = littleEvecs.col(k);
RealD ritzEstimate = std::abs(b.dot(evec_k)); // b^\dagger s
ritzEstimates.push_back(ritzEstimate);
// ritzEstimates[k] = ritzEstimate;
std::cout << GridLogMessage << "Ritz estimate for evec " << k << " = " << ritzEstimate << std::endl;
if (ritzEstimate < rtol) {
Nconv++;
}
}
// Check that Ritz estimate is explicitly || D (Uy) - lambda (Uy) ||
checkRitzEstimate();
return Nconv;
}
/**
* Checks the Krylov-Schur decomposition DU = UR + f b^\dag with the last-computed
* U, R, f, and b.
*/
bool checkKSDecomposition(RealD tol = 1e-8) {
std::cout << GridLogMessage << "*** CHECKING KRYLOV-SCHUR DECOMPOSITION *** " << std::endl;
int k = basis.size(); // number of basis vectors, also the size of Rayleigh.
// rotate basis by Rayleigh to construct UR
// std::vector<Field> rotated;
// std::cout << GridLogDebug << "Rayleigh in KSDecomposition: " << std::endl << Rayleigh << std::endl;
std::vector<Field> rotated = basis;
constructUR(rotated, basis, Rayleigh, k); // manually rotate
// Eigen::MatrixXcd Rt = Rayleigh.adjoint();
// basisRotate(rotated, Rt, 0, k, 0, k, k); // UR
// TODO: make a new function that I'm positive does what this is doing
// just take the basis U = (u1 u2 ... uNm) and form the linear combination UR from R
// For each i, form D u(i) and subtract off (US - u b^\dag)(i)
RealD delta = 0.0; RealD deltaSum = 0;
Field tmp (Grid); tmp = Zero();
for (int i = 0; i < k; i++) {
Linop.Op(basis[i], tmp); // tmp = D u(i)
delta = norm2(tmp - rotated[i] - u * std::conj(b(i)));
delta = delta / norm2(tmp); // relative tolerance
deltaSum += delta;
// std::cout << GridLogDebug << "Iteration " << i << std::endl;
// std::cout << GridLogDebug << "Du = " << norm2(tmp) << std::endl;
// std::cout << GridLogDebug << "rotated = " << norm2(rotated[i]) << std::endl;
// std::cout << GridLogDebug << "b[i] = " << b(i) << std::endl;
std::cout << GridLogMessage << "Deviation in decomp, column " << i << ": " << delta << std::endl;
}
std::cout << GridLogMessage << "Squared sum of relative deviations in decomposition: " << deltaSum << std::endl;
// std::cout << "[DEBUG] testing basis rotate" << std::endl;
// std::vector<Field> rotated2;
// constructUR(rotated2, basis, Rayleigh, k);
// for (int i = 0; i < k; i++) {
// std::cout << "rotated[i] - UR[i] = " << norm2(rotated[i] - rotated2[i]) << std::endl;
// }
return deltaSum < tol;
}
/**
* Checks the Ritz vector s was rotated correctly by explicitly recomputing the
* eigenvectors of the rotated Rayleigh quotient.
*/
bool checkRitzRotation(RealD tol = 1e-8) {
std::cout << GridLogMessage << "*** CHECKING RITZ VECTOR ROTATION *** " << std::endl;
Eigen::ComplexEigenSolver<Eigen::MatrixXcd> es;
es.compute(Rayleigh);
Eigen::MatrixXcd littleEvecs2 = es.eigenvectors();
RealD dLittle = (littleEvecs2 - littleEvecs).norm() / littleEvecs.norm();
std::cout << GridLogMessage << "|littleEvecs2 - littleEvecs| / |littleEvecs| = " << dLittle << std::endl;
std::cout << GridLogMessage << "Forming full eigenvectors" << std::endl;
RealD delta = 0.0; RealD deltaSum = 0;
for (int k = 0; k < evals.size(); k++) {
Eigen::VectorXcd vec = littleEvecs.col(k);
Field tmpEvec (Grid);
tmpEvec = Zero();
for (int j = 0; j < basis.size(); j++) {
tmpEvec = tmpEvec + vec[j] * basis[j];
}
delta = norm2(tmpEvec - evecs[k]) / norm2(evecs[k]);
std::cout << GridLogMessage << "Deviation in evec " << k << ": " << delta << std::endl;
deltaSum += delta;
}
return deltaSum < tol;
}
/**
* Checks the Ritz estimate R(s) is indeed the deviation of a Ritz eigenvector from being a true eigenvector.
*/
void checkRitzEstimate(RealD tol = 1e-8) {
std::cout << GridLogMessage << "*** CHECKING RITZ ESTIMATE *** " << std::endl;
Field tmp (Grid);
for (int k = 0; k < evecs.size(); k++) {
tmp = Zero();
Linop.Op(evecs[k], tmp); // D evec
RealD ritz = std::sqrt(norm2(tmp - evals[k] * evecs[k]));
std::cout << "Ritz estimate " << k << " = " << ritz << std::endl;
}
return;
}
/**
* Given a vector of fields U (equivalently, a LxN matrix, where L is the number of degrees of
* freedom on the lattice field) and an NxN matrix R, forms the product UR.
*
* Note that I believe this is equivalent to basisRotate(U, R.adjoint(), 0, N, 0, N, N), but I'm
* not 100% sure (this will be slower and unoptimized though).
*/
void constructUR(std::vector<Field>& UR, std::vector<Field> &U, Eigen::MatrixXcd& R, int N) {
Field tmp (Grid);
UR.clear();
// UR.resize(N);
std::cout << GridLogDebug << "R to rotate by (should be Rayleigh): " << R << std::endl;
for (int i = 0; i < N; i++) {
tmp = Zero();
for (int j = 0; j < N; j++) {
std::cout << GridLogDebug << "Adding R("<<j<<", "<<i<<") = " << R(j, i) << " to rotated" << std::endl;
std::cout << GridLogDebug << "Norm of U[j] is " << norm2(U[j]) << " to rotated" << std::endl;
tmp = tmp + U[j] * R(j, i);
}
std::cout << GridLogDebug << "rotated norm at i = " << i << " is: " << norm2(tmp) << std::endl;
UR.push_back(tmp);
// UR[i] = tmp;
}
return;
}
/**
* Same as constructUR but for the product order RU.
*/
void constructRU(std::vector<Field>& RU, std::vector<Field> &U, Eigen::MatrixXcd& R, int N) {
Field tmp (Grid);
RU.clear();
// RU.resize(N);
for (int i = 0; i < N; i++) {
tmp = Zero();
for (int j = 0; j < N; j++) {
tmp = tmp + R(i, j) * U[j];
}
RU.push_back(tmp);
// RU[i] = tmp;
}
return;
}
// void writeEvec(Field& in, std::string const fname){
// #ifdef HAVE_LIME
// // Ref: https://github.com/paboyle/Grid/blob/feature/scidac-wp1/tests/debug/Test_general_coarse_hdcg_phys48.cc#L111
// std::cout << GridLogMessage << "Writing evec to: " << fname << std::endl;
// Grid::emptyUserRecord record;
// Grid::ScidacWriter WR(in.Grid()->IsBoss());
// WR.open(fname);
// WR.writeScidacFieldRecord(in,record,0); // Lexico
// WR.close();
// #endif
// // What is the appropriate way to throw error?
// }
// /**
// * Writes the eigensystem of a Krylov Schur object to a directory.
// *
// * Parameters
// * ----------
// * std::string path
// * Directory to write to.
// */
// void writeEigensystem(std::string outDir) {
// std::cout << GridLogMessage << "Writing output to directory: " << outDir << std::endl;
// // TODO write a scidac density file so that we can easily integrate with visualization toolkit
// std::string evalPath = outDir + "/evals.txt";
// std::ofstream fEval;
// fEval.open(evalPath);
// for (int i = 0; i < Nk; i++) {
// // write Eigenvalues
// fEval << i << " " << evals(i);
// if (i < Nk - 1) { fEval << "\n"; }
// }
// fEval.close();
// for (int i = 0; i < Nk; i++) {
// std::string fName = outDir + "/evec" + std::to_string(i);
// // writeFile(evecs[i], fName); // using method from Grid/HMC/ComputeWilsonFlow.cc
// // writeEvec(evecs[i], fName);
// }
// }
};
NAMESPACE_END(Grid);
#endif
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