helper class to compute matrix inversion and the log value of determinant More...

Inheritance diagram for DiracMatrix< T_FP >:

Collaboration diagram for DiracMatrix< T_FP >:

Public Member Functions
	DiracMatrix ()

template<typename TMAT , typename ALLOC1 , typename ALLOC2 , typename TREAL , typename = std::enable_if_t<qmc_allocator_traits<ALLOC1>::is_host_accessible>, typename = std::enable_if_t<qmc_allocator_traits<ALLOC2>::is_host_accessible>>
std::enable_if_t< std::is_same< T_FP, TMAT >::value >	invert_transpose (const Matrix< TMAT, ALLOC1 > &amat, Matrix< TMAT, ALLOC2 > &invMat, std::complex< TREAL > &LogDet)
	compute the inverse of the transpose of matrix A and its determinant value in log when T_FP and TMAT are the same More...

template<typename TMAT , typename ALLOC1 , typename ALLOC2 , typename TREAL , typename = std::enable_if_t<qmc_allocator_traits<ALLOC1>::is_host_accessible>, typename = std::enable_if_t<qmc_allocator_traits<ALLOC2>::is_host_accessible>>
std::enable_if_t<!std::is_same< T_FP, TMAT >::value >	invert_transpose (const Matrix< TMAT, ALLOC1 > &amat, Matrix< TMAT, ALLOC2 > &invMat, std::complex< TREAL > &LogDet)
	compute the inverse of the transpose of matrix A and its determinant value in log when T_FP and TMAT are not the same and need scratch space psiM_fp More...

Private Types
using	Real_FP = RealAlias< T_FP >

Private Member Functions
void	reset (T_FP *invMat_ptr, const int lda)
	reset internal work space More...

template<typename TREAL >
void	computeInvertAndLog (T_FP *invMat, const int n, const int lda, std::complex< TREAL > &LogDet)
	compute the inverse of invMat (in place) and the log value of determinant More...

Private Attributes
aligned_vector< T_FP >	m_work

aligned_vector< int >	m_pivot

int	Lwork

Matrix< T_FP >	psiM_fp
	scratch space used for mixed precision More...

aligned_vector< T_FP >	LU_diag
	LU diagonal elements. More...

Detailed Description

template<typename T_FP>
class qmcplusplus::DiracMatrix< T_FP >

helper class to compute matrix inversion and the log value of determinant

Template Parameters

T_FP	the datatype used in the actual computation of matrix inversion

Definition at line 111 of file DiracMatrix.h.

Member Typedef Documentation

◆ Real_FP

using Real_FP = RealAlias<T_FP>

private

Definition at line 113 of file DiracMatrix.h.

Constructor & Destructor Documentation

◆ DiracMatrix()

DiracMatrix ( )

inline

Definition at line 175 of file DiracMatrix.h.

175 : Lwork(0) {}

qmcplusplus::DiracMatrix::Lwork

int Lwork

Definition: DiracMatrix.h:116

Member Function Documentation

◆ computeInvertAndLog()

void computeInvertAndLog	(	T_FP *	invMat,
		const int	n,
		const int	lda,
		std::complex< TREAL > &	LogDet
	)

inlineprivate

compute the inverse of invMat (in place) and the log value of determinant

Template Parameters

TREAL real type

Parameters

n	invMat is n x n matrix
lda	the first dimension of invMat
LogDet	log determinant value of invMat before inversion

Definition at line 150 of file DiracMatrix.h.

Referenced by DiracMatrix< VALUE_FP >::invert_transpose().

   {
     BlasThreadingEnv knob(getNextLevelNumThreads());
     if (Lwork < lda)
       reset(invMat, lda);
     int status = Xgetrf(n, n, invMat, lda, m_pivot.data());
     if (status != 0)
     {
       std::ostringstream msg;
       msg << "Xgetrf failed with error " << status << std::endl;
       throw std::runtime_error(msg.str());
     }
     for (int i = 0; i < n; i++)
       LU_diag[i] = invMat[i * lda + i];
     computeLogDet(LU_diag.data(), n, m_pivot.data(), LogDet);
     status = Xgetri(n, invMat, lda, m_pivot.data(), m_work.data(), Lwork);
     if (status != 0)
     {
       std::ostringstream msg;
       msg << "Xgetri failed with error " << status << std::endl;
       throw std::runtime_error(msg.str());
     }
   }

◆ invert_transpose() [1/2]

std::enable_if_t<std::is_same<T_FP, TMAT>::value> invert_transpose	(	const Matrix< TMAT, ALLOC1 > &	amat,
		Matrix< TMAT, ALLOC2 > &	invMat,
		std::complex< TREAL > &	LogDet
	)

inline

compute the inverse of the transpose of matrix A and its determinant value in log when T_FP and TMAT are the same

Template Parameters

TMAT	matrix value type
TREAL	real type

Definition at line 188 of file DiracMatrix.h.

Referenced by DiracMatrixComputeOMPTarget< VALUE_FP >::mw_invertTranspose(), qmcplusplus::TEST_CASE(), qmcplusplus::test_DiracDeterminant_delayed_update(), qmcplusplus::test_DiracDeterminant_second(), qmcplusplus::test_DiracDeterminantBatched_delayed_update(), qmcplusplus::test_DiracDeterminantBatched_second(), and qmcplusplus::test_inverse().

   {
     const int n   = invMat.rows();
     const int lda = invMat.cols();
     simd::transpose(amat.data(), n, amat.cols(), invMat.data(), n, lda);
     computeInvertAndLog(invMat.data(), n, lda, LogDet);
   }

◆ invert_transpose() [2/2]

std::enable_if_t<!std::is_same<T_FP, TMAT>::value> invert_transpose	(	const Matrix< TMAT, ALLOC1 > &	amat,
		Matrix< TMAT, ALLOC2 > &	invMat,
		std::complex< TREAL > &	LogDet
	)

inline

compute the inverse of the transpose of matrix A and its determinant value in log when T_FP and TMAT are not the same and need scratch space psiM_fp

Template Parameters

TMAT	matrix value type
TREAL	real type

Definition at line 209 of file DiracMatrix.h.

   {
     const int n   = invMat.rows();
     const int lda = invMat.cols();
     psiM_fp.resize(n, lda);
     simd::transpose(amat.data(), n, amat.cols(), psiM_fp.data(), n, lda);
     computeInvertAndLog(psiM_fp.data(), n, lda, LogDet);
     invMat = psiM_fp;
   }

◆ reset()

void reset	(	T_FP *	invMat_ptr,
		const int	lda
	)

inlineprivate

reset internal work space

Definition at line 123 of file DiracMatrix.h.

Referenced by DiracMatrix< VALUE_FP >::computeInvertAndLog().

   {
     m_pivot.resize(lda);
     Lwork = -1;
     T_FP tmp;
     Real_FP lw;
     int status = Xgetri(lda, invMat_ptr, lda, m_pivot.data(), &tmp, Lwork);
     if (status != 0)
     {
       std::ostringstream msg;
       msg << "Xgetri failed with error " << status << std::endl;
       throw std::runtime_error(msg.str());
     }
 
     lw    = std::real(tmp);
     Lwork = static_cast<int>(lw);
     m_work.resize(Lwork);
     LU_diag.resize(lda);
   }