VectorOps.h File Reference

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Macros
#define	F77_DZNRM2   F77_FUNC(dznrm2, DZNRM2)
#define	F77_ZDSCAL   F77_FUNC(zdscal, ZDSCAL)
#define	F77_ZDOTC   F77_FUNC(zdotc, ZDOTC)
#define	F77_ZGEMV   F77_FUNC(zgemv, ZGEMV)
#define	F77_ZAXPY   F77_FUNC(zaxpy, ZAXPY)

Typedefs
using	Int3 = TinyVector< int, 3 >
using	zVec = Array< std::complex< double >, 1 >
using	zVecVec = Array< cVec3, 1 >
using	zMatVec = Array< cMat3, 1 >

Functions
double	F77_DZNRM2 (const int *N, const void *X, const int *INC)
void	F77_ZDSCAL (const int *N, double *ALPHA, const void *X, const int *INC)
std::complex< double >	F77_ZDOTC (const int *N, const void *X, const int *INCX, const void *Y, const int *INCY)
void	F77_ZGEMV (char *TRANS, const int *M, const int *N, std::complex< double > *alpha, const void *A, const int *LDA, const void *X, const int *INCX, std::complex< double > *beta, const void *Y, const int *INCY)
void	F77_ZAXPY (const int *N, std::complex< double > *ALPHA, void *X, int *INCX, void *Y, int *INCY)
void	Normalize (zVec &c)
double	norm (const zVec &c)
std::complex< double >	conjdot (zVec &cA, zVec &cB)
void	Orthogonalize (const Array< std::complex< double >, 2 > &A, zVec &x)
double	realconjdot (zVec &cA, zVec &cB)
double	mag (std::complex< double > x)
void	Orthogonalize2 (Array< std::complex< double >, 2 > &A, zVec &x, int lastBand)
void	OrthogExcluding (const Array< std::complex< double >, 2 > &A, zVec &x, int excluding)
void	OrthogLower (const Array< std::complex< double >, 2 > &A, zVec &x, int currBand)
void	GramSchmidt (Array< std::complex< double >, 2 > &A)
void	Orthogonalize (Array< std::complex< double >, 2 > &A)
void	CheckOrthog (const Array< std::complex< double >, 2 > &A, zVec &x)
void	zaxpy (std::complex< double > alpha, const Array< std::complex< double >, 1 > &x, const std::complex< double > y, Array< std::complex< double >, 1 > &axpy)

Macro Definition Documentation

F77_DZNRM2

#define F77_DZNRM2   F77_FUNC(dznrm2, DZNRM2)

Definition at line 46 of file VectorOps.h.

Referenced by norm(), and Normalize().

F77_ZAXPY

#define F77_ZAXPY   F77_FUNC(zaxpy, ZAXPY)

Definition at line 50 of file VectorOps.h.

F77_ZDOTC

#define F77_ZDOTC   F77_FUNC(zdotc, ZDOTC)

Definition at line 48 of file VectorOps.h.

Referenced by conjdot().

F77_ZDSCAL

#define F77_ZDSCAL   F77_FUNC(zdscal, ZDSCAL)

Definition at line 47 of file VectorOps.h.

Referenced by Normalize().

F77_ZGEMV

#define F77_ZGEMV   F77_FUNC(zgemv, ZGEMV)

Definition at line 49 of file VectorOps.h.

Referenced by Orthogonalize().

Typedef Documentation

Int3

using Int3 = TinyVector<int, 3>

Definition at line 30 of file VectorOps.h.

zMatVec

using zMatVec = Array<cMat3, 1>

Definition at line 33 of file VectorOps.h.

zVec

using zVec = Array<std::complex<double>, 1>

Definition at line 31 of file VectorOps.h.

zVecVec

using zVecVec = Array<cVec3, 1>

Definition at line 32 of file VectorOps.h.

Function Documentation

CheckOrthog()

void CheckOrthog ( const Array< std::complex< double >, 2 > &  A, zVec &  x  )

inline

Definition at line 298 of file VectorOps.h.

References qmcplusplus::Units::distance::A, Range::all(), conjdot(), qmcplusplus::Units::charge::e, mag(), and norm().

{
  zVec Ai;
  double normInv = 1.0 / norm(x);
  for (int i = 0; i < A.rows(); i++)
  {
    Ai.reference(A(i, Range::all()));
    if (normInv * mag(conjdot(Ai, x)) > 1.0e-13)
    {
      std::cerr << "CheckOrthog failed for i=" << i << ".\n";
      exit(1);
    }
  }
}

conjdot()

std::complex<double> conjdot ( zVec &  cA, zVec &  cB  )

inline

Definition at line 127 of file VectorOps.h.

References Array< T, D, ALLOC >::data(), F77_ZDOTC, qmcplusplus::n, and Array< T, D, ALLOC >::size().

Referenced by CheckOrthog(), GramSchmidt(), OrthogExcluding(), OrthogLower(), Orthogonalize(), Orthogonalize2(), and realconjdot().

{
  const int n    = cA.size();
  const int incA = 1;
  const int incB = 1;
  return F77_ZDOTC(&n, cA.data(), &incA, cB.data(), &incB);

  //   std::complex<double> z;
  //   F77_ZDOTC (&z, &n, cA.data(), &incA, cB.data(), &incB);
  //   return z;
}

F77_DZNRM2()

double F77_DZNRM2	(	const int *	N,
		const void *	X,
		const int *	INC
	)

F77_ZAXPY()

void F77_ZAXPY	(	const int *	N,
		std::complex< double > *	ALPHA,
		void *	X,
		int *	INCX,
		void *	Y,
		int *	INCY
	)

F77_ZDOTC()

std::complex<double> F77_ZDOTC	(	const int *	N,
		const void *	X,
		const int *	INCX,
		const void *	Y,
		const int *	INCY
	)

F77_ZDSCAL()

void F77_ZDSCAL	(	const int *	N,
		double *	ALPHA,
		const void *	X,
		const int *	INC
	)

F77_ZGEMV()

void F77_ZGEMV	(	char *	TRANS,
		const int *	M,
		const int *	N,
		std::complex< double > *	alpha,
		const void *	A,
		const int *	LDA,
		const void *	X,
		const int *	INCX,
		std::complex< double > *	beta,
		const void *	Y,
		const int *	INCY
	)

GramSchmidt()

void GramSchmidt ( Array< std::complex< double >, 2 > &  A )

inline

Definition at line 257 of file VectorOps.h.

References qmcplusplus::Units::distance::A, Range::all(), conjdot(), and Normalize().

{
  zVec a, b;
  for (int i = 0; i < A.rows(); i++)
  {
    a.reference(A(i, Range::all()));
    Normalize(a);
    for (int j = i + 1; j < A.rows(); j++)
    {
      b.reference(A(j, Range::all()));
      b = b - (conjdot(a, b) * a);
      Normalize(b);
    }
  }
}

mag()

double mag ( std::complex< double >  x )

inline

Definition at line 176 of file VectorOps.h.

Referenced by CheckOrthog().

{ return (x.real() * x.real() + x.imag() * x.imag()); }

norm()

double norm ( const zVec &  c )

inline

Definition at line 118 of file VectorOps.h.

References Array< T, D, ALLOC >::data(), F77_DZNRM2, qmcplusplus::n, and Array< T, D, ALLOC >::size().

Referenced by EstimatorManagerBase::accumulate(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), VMCBatched::advanceWalkers(), DMCBatched::advanceWalkers(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), NaNguard::checkOneParticleGradients(), NaNguard::checkOneParticleRatio(), CheckOrthog(), MPC::compute_g_G(), FiniteDifference::computeFiniteDiffRichardson(), SlaterDetBuilder::createMSDFast(), Eig(), EwaldHandler3D::evaldYkgstrain(), kSpaceJastrow::evaluateDerivatives(), ExampleHeComponent::evaluateLog(), kSpaceJastrow::evaluateLog(), kSpaceJastrow::evaluateRatiosAlltoOne(), LRHandlerSRCoulomb< Func, BreakupBasis >::evaluateSR_k0_dstrain(), SphericalTensor< T, Point_t, Tensor_t, GGG_t >::evaluateTest(), evaluateValueAndDerivative(), EwaldHandler3D::evalYkgstrain(), DiracParser::getSpinors(), MPC::init_spline(), DummyLRHandler< Func >::initBreakup(), syclSolverInverter< T_FP >::invert_transpose(), cuSolverInverter< T_FP >::invert_transpose(), rocSolverInverter< T_FP >::invert_transpose(), accumulator_set< FullPrecReal >::mean_and_variance(), Normalize(), kSpaceJastrow::ratio(), kSpaceJastrow::ratioGrad(), qmcplusplus::setScaledDriftPbyPandNodeCorr(), kSpaceJastrow::setupGvecs(), qmcplusplus::sphericalHarmonic(), qmcplusplus::sphericalHarmonicGrad(), qmcplusplus::TEST_CASE(), and accumulator_set< FullPrecReal >::variance().

{
  double norm;
  int n         = c.size();
  const int inc = 1;
  return F77_DZNRM2(&n, c.data(), &inc);
}

Normalize()

void Normalize ( zVec &  c )

inline

Definition at line 108 of file VectorOps.h.

References Array< T, D, ALLOC >::data(), F77_DZNRM2, F77_ZDSCAL, qmcplusplus::n, norm(), and Array< T, D, ALLOC >::size().

Referenced by GramSchmidt(), and Orthogonalize().

{
  const int inc = 1;
  int n         = c.size();
  double norm   = F77_DZNRM2(&n, c.data(), &inc);
  norm          = 1.0 / norm;
  F77_ZDSCAL(&n, &norm, c.data(), &inc);
}

OrthogExcluding()

void OrthogExcluding ( const Array< std::complex< double >, 2 > &  A, zVec &  x, int  excluding  )

inline

Definition at line 205 of file VectorOps.h.

References qmcplusplus::Units::distance::A, Range::all(), conjdot(), qmcplusplus::imag(), qmcplusplus::Units::distance::m, qmcplusplus::n, and Array< T, D, ALLOC >::size().

{
  int m = A.rows();
  int n = A.cols();
  assert(n == x.size());
  zVec Ar;

#ifndef __INTEL_COMPILER
  std::complex<double> S[m];
  for (int row = 0; row < m; row++)
  {
    Ar.reference(A(row, Range::all()));
    S[row] = conjdot(Ar, x);
  }
  for (int row = 0; row < m; row++)
    if (row != excluding)
      x -= S[row] * A(row, Range::all());
#else

  double Sre[m], Sim[m];

  for (int row = 0; row < m; row++)
  {
    Ar.reference(A(row, Range::all()));
    std::complex<double> S = conjdot(Ar, x);
    Sre[row]               = real(S);
    Sim[row]               = imag(S);
  }
  for (int row = 0; row < m; row++)
    if (row != excluding)
      x -= std::complex<double>(Sre[row], Sim[row]) * A(row, Range::all());
#endif
}

OrthogLower()

void OrthogLower ( const Array< std::complex< double >, 2 > &  A, zVec &  x, int  currBand  )

inline

Definition at line 240 of file VectorOps.h.

References qmcplusplus::Units::distance::A, Range::all(), conjdot(), qmcplusplus::Units::distance::m, qmcplusplus::n, and Array< T, D, ALLOC >::size().

{
  int m = currBand;
  int n = A.cols();
  assert(n == x.size());
  zVec Ar;
  std::complex<double> S;

  for (int row = 0; row < m; row++)
  {
    Ar.reference(A(row, Range::all()));
    S = conjdot(Ar, x);
    x -= S * A(row, Range::all());
  }
}

Orthogonalize() [1/2]

void Orthogonalize ( const Array< std::complex< double >, 2 > &  A, zVec &  x  )

inline

Definition at line 139 of file VectorOps.h.

References qmcplusplus::Units::distance::A, Array< T, D, ALLOC >::data(), F77_ZGEMV, qmcplusplus::Units::distance::m, qmcplusplus::n, and Array< T, D, ALLOC >::size().

{
  int m = A.rows();
  int n = A.cols();
  assert(n == x.size());
  std::complex<double> zero(0.0, 0.0);
  std::complex<double> one(1.0, 0.0);
  std::complex<double> minusone(-1.0, 0.0);
  Array<std::complex<double>, 1> S(m);

  // Calculate overlaps
  // Calling with column major and ConjTrans is equivalent to
  // conjugate of untransposed row major
  char trans    = 'C';
  const int inc = 1;

  F77_ZGEMV(&trans, &n, &m, &one, A.data(), &n, x.data(), &inc, &zero, S.data(), &inc);

  //   cblas_zgemv(CblasColMajor, CblasConjTrans, n, m, &one,
  //        A.data(), n, x.data(), 1, &zero, S.data(), 1);

  //   for (int i=0; i<m; i++) {
  //     fprintf (stderr, "S[%d] = %18.14f + %18.14fi\n",
  //       real(S[i]), imag(S[i]));

  // Now, subtract off components * overlaps
  trans = 'T';
  F77_ZGEMV(&trans, &m, &n, &minusone, A.data(), &n, S.data(), &inc, &one, x.data(), &inc);
  //   cblas_zgemv(CblasRowMajor, CblasTrans, m, n, &minusone,
  //          A.data(), n, S.data(), 1, &one, x.data(), 1);
}

Orthogonalize() [2/2]

void Orthogonalize ( Array< std::complex< double >, 2 > &  A )

inline

Definition at line 273 of file VectorOps.h.

References qmcplusplus::Units::distance::A, Range::all(), conjdot(), and Normalize().

{
  zVec x, y;
  Array<std::complex<double>, 1> S(A.rows());
  for (int iter = 0; iter < 40; iter++)
  {
    for (int i = 0; i < A.rows(); i++)
    {
      x.reference(A(i, Range::all()));
      for (int j = i + 1; j < A.rows(); j++)
      {
        y.reference(A(j, Range::all()));
        S(j) = conjdot(y, x);
      }
      for (int j = i + 1; j < A.rows(); j++)
      {
        y.reference(A(j, Range::all()));
        x -= S(j) * y;
      }
      Normalize(x);
    }
  }
}

Orthogonalize2()

void Orthogonalize2 ( Array< std::complex< double >, 2 > &  A, zVec &  x, int  lastBand  )

inline

Definition at line 178 of file VectorOps.h.

References qmcplusplus::Units::distance::A, Range::all(), conjdot(), qmcplusplus::Units::distance::m, qmcplusplus::n, and Array< T, D, ALLOC >::size().

{
  int m = A.rows();
  int n = A.cols();
  assert(n == x.size());
  zVec Ar;
  Array<std::complex<double>, 1> S(m);

  for (int row = 0; row <= lastBand; row++)
  {
    Ar.reference(A(row, Range::all()));
    S(row) = conjdot(Ar, x);
  }
  for (int row = 0; row <= lastBand; row++)
    x -= S(row) * A(row, Range::all());
  //   for (int row=0; row<=lastBand; row++) {
  //     Ar.reference (A(row,Range::all()));
  //     S(row) = conjdot (Ar, x);
  //     if (mag(S(row)) > 1.0e-14) {
  //       std::cerr << "row = " << row << " lastband = " << lastBand << std::endl;
  //       std::cerr << "Error in Orthogonalize2!, s = " << S(row) << std::endl;
  //       double norm = realconjdot (Ar, Ar);
  //       std::cerr << "norm = " << norm << std::endl;
  //     }
  //   }
}

realconjdot()

double realconjdot ( zVec &  cA, zVec &  cB  )

inline

Definition at line 173 of file VectorOps.h.

References conjdot().

{ return conjdot(cA, cB).real(); }

zaxpy()

void zaxpy ( std::complex< double >  alpha, const Array< std::complex< double >, 1 > &  x, const std::complex< double >  y, Array< std::complex< double >, 1 > &  axpy  )

inline

Definition at line 313 of file VectorOps.h.

{}