qmcplusplus::MatrixOperators Namespace Reference

Functions
template<typename T >
void	product (const Matrix< T > &A, const Matrix< T > &B, Matrix< T > &C)
	static function to perform C=AB for real matrices More...
template<typename T >
void	product_ABt (const Matrix< T > &A, const Matrix< T > &B, Matrix< T > &C)
template<typename T >
void	product_AtB (const Matrix< T > &A, const Matrix< T > &B, Matrix< T > &C)
void	half_outerProduct (const Matrix< double > &M, const Vector< double > &B, int iat, Matrix< double > &C)
void	other_half_outerProduct (const Matrix< double > &M, const Vector< double > &B, int iat, Matrix< double > &C)
double	innerProduct (const Vector< double > &A, const Vector< double > &B)
template<typename T >
void	transpose (Matrix< T > &A)
template<typename T >
void	transpose (const Matrix< T > &A, Matrix< T > &B)
template<typename T1 , typename T2 , typename T3 >
void	diag_product (const Matrix< T1 > &A, const Vector< T2 > &B, Matrix< T3 > &C)
	C = A*diag(B) More...
template<typename T1 , typename T2 , typename T3 >
void	diag_product (const Vector< T1 > &A, const Matrix< T2 > &B, Matrix< T3 > &C)
	C = diag(A)*B. More...
void	product (const Matrix< double > &A, const Matrix< std::complex< double >> &B, Matrix< double > &C)
	static function to perform C=AB for complex matrices More...
template<typename T >
void	product (const Matrix< T > &A, const Vector< T > &x, Vector< T > &y)
	static function to perform y=Ax for generic matrix and vector More...
template<typename T >
void	product_Atx (const Matrix< T > &A, const Vector< T > &x, Vector< T > &y)
	static function to perform y = A^t x for generic matrix and vector More...
template<typename T , unsigned D>
void	product (const Matrix< T > &A, const TinyVector< T, D > *xvPtr, TinyVector< T, D > *restrict yptr)
	static function to perform y=Ax for generic matrix and vector More...
template<typename T , unsigned D>
void	product (const Matrix< T > &A, const Tensor< T, D > *xvPtr, Tensor< T, D > *restrict yptr)
template<unsigned D>
void	product (const Matrix< double > &A, const Vector< TinyVector< double, D >> &x, TinyVector< double, D > *restrict yptr)
	static function to perform y=Ax for generic matrix and vector More...
template<unsigned D>
void	product (const Matrix< std::complex< double >> &A, const Vector< TinyVector< std::complex< double >, D >> &x, TinyVector< std::complex< double >, D > *restrict yptr)
	static function to perform y=Ax for generic matrix and vector More...
void	product (const Matrix< std::complex< double >> &A, const Vector< std::complex< double >> &x, std::complex< double > *restrict yptr)
	static function to perform y=Ax for generic matrix and vector More...
void	product (const Matrix< std::complex< double >> &A, const Vector< double > &x, std::complex< double > *restrict yptr)
	static function to perform y=Ax for generic matrix and vector More...
template<typename MAT1 , typename MAT2 >
void	insert_columns (const MAT1 &small, MAT2 &big, int offset_c)
	copy a small matrix (N, M1) to a big matrix (N, M2), M2>M1 More...

Function Documentation

diag_product() [1/2]

void qmcplusplus::MatrixOperators::diag_product ( const Matrix< T1 > &  A, const Vector< T2 > &  B, Matrix< T3 > &  C  )

inline

C = A*diag(B)

Definition at line 114 of file MatrixOperators.h.

References qmcplusplus::Units::distance::A, B(), and qmcplusplus::Units::charge::C.

Referenced by DensityMatrices1B::evaluate_matrix(), and OneBodyDensityMatrices::evaluateMatrix().

{
  for (int i = 0; i < C.rows(); ++i)
    for (int j = 0; j < C.cols(); ++j)
      C(i, j) = A(i, j) * B[j];
  //works?
  //const int ccols = C.cols();
  //const int ijmax = C.size();
  //for (int ij=0; ij<ijmax; ++ij)
  //  C(ij)=A(ij)*B(ij%ccols);
}

diag_product() [2/2]

void qmcplusplus::MatrixOperators::diag_product ( const Vector< T1 > &  A, const Matrix< T2 > &  B, Matrix< T3 > &  C  )

inline

C = diag(A)*B.

Definition at line 129 of file MatrixOperators.h.

References qmcplusplus::Units::distance::A, B(), and qmcplusplus::Units::charge::C.

{
  for (int i = 0; i < C.rows(); ++i)
    for (int j = 0; j < C.cols(); ++j)
      C(i, j) = A[i] * B(i, j);


  //const int crows = C.rows();
  //const int ccols = C.cols();
  //for (int i=0,ijb=0; i<crows; ++i,ijb+=ccols)
  //{
  //  const T1 a = A(i);
  //  for (int j=0; j<ccols; ++j)
  //  {
  //    int ij = ijb+j;
  //    C(ij)=a*B(ij);
  //  }
  //}
  //
  //const int crows = C.rows();
  //const int ijmax = C.size();
  //for (int ij=0; ij<ijmax; ++ij)
  //  C(ij)=A(ij%crows)*B(ij);
}

half_outerProduct()

void qmcplusplus::MatrixOperators::half_outerProduct ( const Matrix< double > &  M, const Vector< double > &  B, int  iat, Matrix< double > &  C  )

inline

Definition at line 69 of file MatrixOperators.h.

References B(), and qmcplusplus::Units::charge::C.

{
  for (int i = 0; i < C.rows(); i++)
    for (int j = 0; j < C.cols(); j++)
      C(iat, i) += M(i, j) * B[j];
  //for (int i=0; i<C.rows(); i++)
  //  C(iat,i)+=simd::dot(M[i],B.data(),C.cols());
}

innerProduct()

double qmcplusplus::MatrixOperators::innerProduct ( const Vector< double > &  A, const Vector< double > &  B  )

inline

Definition at line 87 of file MatrixOperators.h.

References qmcplusplus::Units::distance::A, and B().

{
  double tot = 0.0;
  for (int i = 0; i < A.size(); i++)
    tot += A[i] * B[i];
  return tot;
  //return simd::dot(A.data(),B.data(),A.size());
}

insert_columns()

void qmcplusplus::MatrixOperators::insert_columns ( const MAT1 &  small, MAT2 &  big, int  offset_c  )

inline

copy a small matrix (N, M1) to a big matrix (N, M2), M2>M1

Parameters

small	input matrix
big	outout matrix
offset_c	column offset

Todo:

smater and more efficient matrix, move up for others The columns [0,M1) are inserted into [offset_c,offset_c+M1).

Definition at line 34 of file CompositeSPOSet.cpp.

References copy().

Referenced by CompositeSPOSet::evaluate_notranspose().

{
  const int c = small.cols();
  for (int i = 0; i < small.rows(); ++i)
    std::copy(small[i], small[i] + c, big[i] + offset_c);
}

other_half_outerProduct()

void qmcplusplus::MatrixOperators::other_half_outerProduct ( const Matrix< double > &  M, const Vector< double > &  B, int  iat, Matrix< double > &  C  )

inline

Definition at line 78 of file MatrixOperators.h.

References B(), and qmcplusplus::Units::charge::C.

{
  for (int i = 0; i < C.rows(); i++)
    for (int j = 0; j < C.cols(); j++)
      C(i, iat) += M(i, j) * B[j];
  //for (int i=0; i<C.rows(); i++)
  //  C(i,iat)+=simd::dot(M[i],B.data(),C.cols());
}

product() [1/9]

void qmcplusplus::MatrixOperators::product ( const Matrix< T > &  A, const Matrix< T > &  B, Matrix< T > &  C  )

inline

static function to perform C=AB for real matrices

Call dgemm/zgemm/sgemm/cgemm via BLAS::gemm

Definition at line 36 of file MatrixOperators.h.

References qmcplusplus::Units::distance::A, B(), qmcplusplus::Units::charge::C, and BLAS::gemm().

Referenced by DensityMatrices1B::evaluate_matrix(), PWOrbitalSet::evaluate_notranspose(), PWRealOrbitalSet::evaluate_notranspose(), AGPDeterminant::evaluateLogAndStore(), OneBodyDensityMatrices::evaluateMatrix(), DiracDeterminant< DU_TYPE >::evaluateRatiosAlltoOne(), PWOrbitalSet::evaluateValue(), PWRealOrbitalSet::evaluateValue(), LCAOrbitalSet::evaluateValue(), PWOrbitalSet::evaluateVGL(), PWRealOrbitalSet::evaluateVGL(), ForceCeperley::InitMatrix(), ForceChiesaPBCAA::InitMatrix(), MultiSlaterDetTableMethod::precomputeC_otherDs(), QMCFixedSampleLinearOptimizeBatched::previous_linear_methods_run(), QMCFixedSampleLinearOptimize::run(), Eigensolver::solveGeneralizedEigenvalues_Inv(), and QMCFixedSampleLinearOptimizeBatched::solveShiftsWithoutLMYEngine().

{
  const char transa = 'N';
  const char transb = 'N';
  const T one(1.0);
  const T zero(0.0);
  BLAS::gemm(transa, transb, B.cols(), A.rows(), B.rows(), one, B.data(), B.cols(), A.data(), A.cols(), zero, C.data(),
             C.cols());
}

product() [2/9]

void qmcplusplus::MatrixOperators::product ( const Matrix< double > &  A, const Matrix< std::complex< double >> &  B, Matrix< double > &  C  )

inline

static function to perform C=AB for complex matrices

Call zgemm

Definition at line 159 of file MatrixOperators.h.

{
  std::cerr << " Undefined C=AB with real A and complex B " << std::endl;
}

product() [3/9]

void qmcplusplus::MatrixOperators::product ( const Matrix< T > &  A, const Vector< T > &  x, Vector< T > &  y  )

inline

static function to perform y=Ax for generic matrix and vector

Definition at line 167 of file MatrixOperators.h.

References qmcplusplus::Units::distance::A, Vector< T, Alloc >::data(), and BLAS::gemv().

{
  const char transa = 'T';
  const T one       = 1.0;
  const T zero      = 0.0;
  BLAS::gemv(transa, A.cols(), A.rows(), one, A.data(), A.cols(), x.data(), 1, zero, y.data(), 1);
}

product() [4/9]

void qmcplusplus::MatrixOperators::product ( const Matrix< T > &  A, const TinyVector< T, D > *  xvPtr, TinyVector< T, D > *restrict  yptr  )

inline

static function to perform y=Ax for generic matrix and vector

Definition at line 189 of file MatrixOperators.h.

References qmcplusplus::Units::distance::A, TinyVector< T, D >::begin(), and BLAS::gemm().

{
  const T one       = 1.0;
  const T zero      = 0.0;
  const char transa = 'N';
  const char transb = 'N';
  BLAS::gemm(transa, transb, D, A.rows(), A.cols(), one, xvPtr->begin(), D, A.data(), A.cols(), zero, yptr->begin(), D);
}

product() [5/9]

void qmcplusplus::MatrixOperators::product ( const Matrix< T > &  A, const Tensor< T, D > *  xvPtr, Tensor< T, D > *restrict  yptr  )

inline

Definition at line 199 of file MatrixOperators.h.

References qmcplusplus::Units::distance::A, Tensor< T, D >::begin(), and BLAS::gemm().

{
  const T one       = 1.0;
  const T zero      = 0.0;
  const char transa = 'N';
  const char transb = 'N';
  BLAS::gemm(transa, transb, D * D, A.rows(), A.cols(), one, xvPtr->begin(), D * D, A.data(), A.cols(), zero,
             yptr->begin(), D * D);
}

product() [6/9]

void qmcplusplus::MatrixOperators::product ( const Matrix< double > &  A, const Vector< TinyVector< double, D >> &  x, TinyVector< double, D > *restrict  yptr  )

inline

static function to perform y=Ax for generic matrix and vector

Definition at line 212 of file MatrixOperators.h.

References qmcplusplus::Units::distance::A, TinyVector< T, D >::begin(), and dgemm().

{
  const double one  = 1.0;
  const double zero = 0.0;
  const char transa = 'N';
  const char transb = 'N';
  dgemm(transa, transb, D, A.rows(), x.size(), one, x.data()->begin(), D, A.data(), A.cols(), zero, yptr->begin(), D);
}

product() [7/9]

void qmcplusplus::MatrixOperators::product ( const Matrix< std::complex< double >> &  A, const Vector< TinyVector< std::complex< double >, D >> &  x, TinyVector< std::complex< double >, D > *restrict  yptr  )

inline

static function to perform y=Ax for generic matrix and vector

Definition at line 226 of file MatrixOperators.h.

References qmcplusplus::Units::distance::A, zgemm(), and BLAS::zone.

{
  const char transa = 'N';
  const char transb = 'N';
  const std::complex<double> zone(1.0, 0.0);
  const std::complex<double> zero(0.0, 0.0);
  zgemm(transa, transb, D, A.rows(), x.size(), zone, x.data()->begin(), D, A.data(), A.cols(), zero, yptr->begin(), D);
}

product() [8/9]

void qmcplusplus::MatrixOperators::product ( const Matrix< std::complex< double >> &  A, const Vector< std::complex< double >> &  x, std::complex< double > *restrict  yptr  )

inline

static function to perform y=Ax for generic matrix and vector

Definition at line 240 of file MatrixOperators.h.

References qmcplusplus::Units::distance::A, zgemv(), and BLAS::zone.

{
  const char transa = 'T';
  const std::complex<double> zone(1.0, 0.0);
  const std::complex<double> zero(0.0, 0.0);
  zgemv(transa, A.cols(), A.rows(), zone, A.data(), A.cols(), x.data(), 1, zero, yptr, 1);
}

product() [9/9]

void qmcplusplus::MatrixOperators::product ( const Matrix< std::complex< double >> &  A, const Vector< double > &  x, std::complex< double > *restrict  yptr  )

inline

static function to perform y=Ax for generic matrix and vector

Definition at line 252 of file MatrixOperators.h.

References qmcplusplus::Units::distance::A, qmcplusplus::Units::distance::m, and qmcplusplus::n.

{
  const int n                               = A.rows();
  const int m                               = A.cols();
  const std::complex<double>* restrict aptr = A.data();
  for (int i = 0, ij = 0; i < n; ++i)
  {
    std::complex<double> t = 0.0;
    for (int j = 0; j < m; ++j, ++ij)
      t += aptr[ij] * x[j];
    yptr[i] = t;
  }
}

product_ABt()

void qmcplusplus::MatrixOperators::product_ABt ( const Matrix< T > &  A, const Matrix< T > &  B, Matrix< T > &  C  )

inline

Definition at line 47 of file MatrixOperators.h.

References qmcplusplus::Units::distance::A, B(), qmcplusplus::Units::charge::C, and BLAS::gemm().

{
  const char transa = 't';
  const char transb = 'n';
  const T one(1.0);
  const T zero(0.0);
  BLAS::gemm(transa, transb, B.rows(), A.rows(), B.cols(), one, B.data(), B.cols(), A.data(), A.cols(), zero, C.data(),
             C.cols());
}

product_AtB()

void qmcplusplus::MatrixOperators::product_AtB ( const Matrix< T > &  A, const Matrix< T > &  B, Matrix< T > &  C  )

inline

Definition at line 58 of file MatrixOperators.h.

References qmcplusplus::Units::distance::A, B(), qmcplusplus::Units::charge::C, and BLAS::gemm().

Referenced by DensityMatrices1B::evaluate_matrix(), and OneBodyDensityMatrices::evaluateMatrix().

{
  const char transa = 'n';
  const char transb = 't';
  const T one(1.0);
  const T zero(0.0);
  BLAS::gemm(transa, transb, B.cols(), A.cols(), B.rows(), one, B.data(), B.cols(), A.data(), A.cols(), zero, C.data(),
             C.cols());
}

product_Atx()

void qmcplusplus::MatrixOperators::product_Atx ( const Matrix< T > &  A, const Vector< T > &  x, Vector< T > &  y  )

inline

static function to perform y = A^t x for generic matrix and vector

Definition at line 178 of file MatrixOperators.h.

References qmcplusplus::Units::distance::A, Vector< T, Alloc >::data(), and BLAS::gemv().

Referenced by LCAOrbitalSet::evaluateDetRatios().

{
  const char transa = 'N';
  const T one       = 1.0;
  const T zero      = 0.0;
  BLAS::gemv(transa, A.cols(), A.rows(), one, A.data(), A.cols(), x.data(), 1, zero, y.data(), 1);
}

transpose() [1/2]

void qmcplusplus::MatrixOperators::transpose ( Matrix< T > &  A )

inline

Definition at line 98 of file MatrixOperators.h.

References qmcplusplus::Units::distance::A.

{
  for (int i = 0; i < A.extent(0); i++)
    for (int j = 0; j < i; j++)
      std::swap(A(i, j), A(j, i));
}

transpose() [2/2]

void qmcplusplus::MatrixOperators::transpose ( const Matrix< T > &  A, Matrix< T > &  B  )

inline

Definition at line 106 of file MatrixOperators.h.

References qmcplusplus::Units::distance::A, B(), and qmcplusplus::simd::transpose().

{
  simd::transpose(A.data(), A.rows(), A.cols(), B.data(), B.rows(), B.cols());
}