/** * @file DenseMatrix.cpp */ // This file is part of Cantera. See License.txt in the top-level directory or // at http://www.cantera.org/license.txt for license and copyright information. #include "cantera/numerics/DenseMatrix.h" #include "cantera/base/stringUtils.h" #if CT_USE_LAPACK #include "cantera/numerics/ctlapack.h" #else #include "cantera/numerics/eigen_dense.h" #endif namespace Cantera { DenseMatrix::DenseMatrix() : m_useReturnErrorCode(0), m_printLevel(0) { } DenseMatrix::DenseMatrix(size_t n, size_t m, doublereal v) : Array2D(n, m, v), m_useReturnErrorCode(0), m_printLevel(0) { m_ipiv.resize(std::max(n, m)); m_colPts.resize(m); if (!m_data.empty()) { for (size_t j = 0; j < m; j++) { m_colPts[j] = &m_data[m_nrows*j]; } } } DenseMatrix::DenseMatrix(const DenseMatrix& y) : Array2D(y), m_useReturnErrorCode(0), m_printLevel(0) { m_ipiv = y.ipiv(); m_colPts.resize(m_ncols); if (!m_data.empty()) { for (size_t j = 0; j < m_ncols; j++) { m_colPts[j] = &m_data[m_nrows*j]; } } } DenseMatrix& DenseMatrix::operator=(const DenseMatrix& y) { if (&y == this) { return *this; } Array2D::operator=(y); m_ipiv = y.ipiv(); m_colPts.resize(m_ncols); for (size_t j = 0; j < m_ncols; j++) { m_colPts[j] = &m_data[m_nrows*j]; } m_useReturnErrorCode = y.m_useReturnErrorCode; m_printLevel = y.m_printLevel; return *this; } void DenseMatrix::resize(size_t n, size_t m, doublereal v) { Array2D::resize(n,m,v); m_ipiv.resize(std::max(n,m)); m_colPts.resize(m_ncols); if (!m_data.empty()) { for (size_t j = 0; j < m_ncols; j++) { m_colPts[j] = &m_data[m_nrows*j]; } } } doublereal* const* DenseMatrix::colPts() { return &m_colPts[0]; } const doublereal* const* DenseMatrix::const_colPts() const { return &m_colPts[0]; } void DenseMatrix::mult(const double* b, double* prod) const { #if CT_USE_LAPACK ct_dgemv(ctlapack::ColMajor, ctlapack::NoTranspose, static_cast(nRows()), static_cast(nColumns()), 1.0, ptrColumn(0), static_cast(nRows()), b, 1, 0.0, prod, 1); #else MappedMatrix mat(const_cast(m_data.data()), nRows(), nColumns()); MappedVector bm(const_cast(b), nColumns()); MappedVector pm(prod, nRows()); pm = mat * bm; #endif } void DenseMatrix::mult(const DenseMatrix& B, DenseMatrix& prod) const { if (nColumns() != B.nRows()) { throw CanteraError("DenseMatrix::mult", "Inner matrix dimensions do not agree: {} != {}", nColumns(), B.nRows()); } if (nRows() != prod.nRows() || B.nColumns() != prod.nColumns()) { throw CanteraError("DenseMatrix::mult", "Output matrix has wrong dimensions: {}x{} != {}x{}", prod.nRows(), prod.nColumns(), nRows(), B.nColumns()); } const doublereal* const* bcols = B.const_colPts(); doublereal* const* prodcols = prod.colPts(); for (size_t col=0; col < B.nColumns(); ++col) { // Loop over ncols multiplying A*column of B and storing in // corresponding prod column mult(bcols[col], prodcols[col]); } } void DenseMatrix::leftMult(const double* const b, double* const prod) const { for (size_t n = 0; n < nColumns(); n++) { double sum = 0.0; for (size_t i = 0; i < nRows(); i++) { sum += value(i,n)*b[i]; } prod[n] = sum; } } vector_int& DenseMatrix::ipiv() { return m_ipiv; } int solve(DenseMatrix& A, double* b, size_t nrhs, size_t ldb) { if (A.nColumns() != A.nRows()) { if (A.m_printLevel) { writelogf("solve(DenseMatrix& A, double* b): Can only solve a square matrix\n"); } throw CanteraError("solve(DenseMatrix& A, double* b)", "Can only solve a square matrix"); } int info = 0; if (ldb == 0) { ldb = A.nColumns(); } #if CT_USE_LAPACK ct_dgetrf(A.nRows(), A.nColumns(), A.ptrColumn(0), A.nRows(), &A.ipiv()[0], info); if (info > 0) { if (A.m_printLevel) { writelogf("solve(DenseMatrix& A, double* b): DGETRF returned INFO = %d U(i,i) is exactly zero. The factorization has" " been completed, but the factor U is exactly singular, and division by zero will occur if " "it is used to solve a system of equations.\n", info); } if (!A.m_useReturnErrorCode) { throw CanteraError("solve(DenseMatrix& A, double* b)", "DGETRF returned INFO = {}. U(i,i) is exactly zero. The factorization has" " been completed, but the factor U is exactly singular, and division by zero will occur if " "it is used to solve a system of equations.", info); } return info; } else if (info < 0) { if (A.m_printLevel) { writelogf("solve(DenseMatrix& A, double* b): DGETRF returned INFO = %d. The argument i has an illegal value\n", info); } throw CanteraError("solve(DenseMatrix& A, double* b)", "DGETRF returned INFO = {}. The argument i has an illegal value", info); } ct_dgetrs(ctlapack::NoTranspose, A.nRows(), nrhs, A.ptrColumn(0), A.nRows(), &A.ipiv()[0], b, ldb, info); if (info != 0) { if (A.m_printLevel) { writelogf("solve(DenseMatrix& A, double* b): DGETRS returned INFO = %d\n", info); } if (info < 0 || !A.m_useReturnErrorCode) { throw CanteraError("solve(DenseMatrix& A, double* b)", "DGETRS returned INFO = {}", info); } } #else MappedMatrix Am(&A(0,0), A.nRows(), A.nColumns()); #ifdef NDEBUG auto lu = Am.partialPivLu(); #else auto lu = Am.fullPivLu(); if (lu.nonzeroPivots() < static_cast(A.nColumns())) { throw CanteraError("solve(DenseMatrix& A, double* b)", "Matrix appears to be rank-deficient: non-zero pivots = {}; columns = {}", lu.nonzeroPivots(), A.nColumns()); } #endif for (size_t i = 0; i < nrhs; i++) { MappedVector bm(b + ldb*i, A.nColumns()); bm = lu.solve(bm); } #endif return info; } int solve(DenseMatrix& A, DenseMatrix& b) { return solve(A, b.ptrColumn(0), b.nColumns(), b.nRows()); } void multiply(const DenseMatrix& A, const double* const b, double* const prod) { A.mult(b, prod); } void increment(const DenseMatrix& A, const double* b, double* prod) { #if CT_USE_LAPACK ct_dgemv(ctlapack::ColMajor, ctlapack::NoTranspose, static_cast(A.nRows()), static_cast(A.nColumns()), 1.0, A.ptrColumn(0), static_cast(A.nRows()), b, 1, 1.0, prod, 1); #else MappedMatrix Am(&const_cast(A)(0,0), A.nRows(), A.nColumns()); MappedVector bm(const_cast(b), A.nColumns()); MappedVector pm(prod, A.nRows()); pm += Am * bm; #endif } int invert(DenseMatrix& A, size_t nn) { int info=0; #if CT_USE_LAPACK integer n = static_cast(nn != npos ? nn : A.nRows()); ct_dgetrf(n, n, A.ptrColumn(0), static_cast(A.nRows()), &A.ipiv()[0], info); if (info != 0) { if (A.m_printLevel) { writelogf("invert(DenseMatrix& A, int nn): DGETRS returned INFO = %d\n", info); } if (! A.m_useReturnErrorCode) { throw CanteraError("invert(DenseMatrix& A, int nn)", "DGETRS returned INFO = {}", info); } return info; } vector_fp work(n); integer lwork = static_cast(work.size()); ct_dgetri(n, A.ptrColumn(0), static_cast(A.nRows()), &A.ipiv()[0], &work[0], lwork, info); if (info != 0) { if (A.m_printLevel) { writelogf("invert(DenseMatrix& A, int nn): DGETRS returned INFO = %d\n", info); } if (! A.m_useReturnErrorCode) { throw CanteraError("invert(DenseMatrix& A, int nn)", "DGETRI returned INFO={}", info); } } #else MappedMatrix Am(&A(0,0), A.nRows(), A.nColumns()); if (nn == npos) { Am = Am.inverse(); } else { Am.topLeftCorner(nn, nn) = Am.topLeftCorner(nn, nn).inverse(); } #endif return info; } }