mpqc Namespace Reference

Contains new MPQC code since version 3. More...

Classes
struct	Array
	Array implementation. More...
struct	cstring
	cstring-like object to cast a value to const char*< > string. More...
struct	Exception
	MPQC exception class. More...
struct	File
	Top-level file object that holds groups. More...
class	MADNESSRuntime
struct	matrix
	Matrix class derived from Eigen::Matrix with additional MPQC integration. More...
struct	mutex
	Static mutex instances. More...
struct	range
struct	Range
struct	static_mutex
	Static mutex factory. More...
struct	Tensor
	Tensor reference class. More...
struct	TensorBase
	Tensor base class. More...
struct	TensorColumnMajor
	Tensor column major (i.e. first dimension is contiguous) storage order. More...
struct	TensorDimensionsException
struct	TensorIndexException
struct	TensorRangeException
struct	TensorRef
	Tensor reference class. More...
struct	TensorRowMajor
	Tensor row major (i.e. last dimension is contiguous) storage order. More...
struct	timer
struct	vector
	Vector class derived from Eigen::Matrix with additional MPQC integration. More...
class	World
	World is a wrapper around madness::World. More...

Typedefs
typedef matrix< double >	Matrix
	Convience double matrix type.
typedef vector< double >	Vector
	Convience double vector type.

Functions
template<typename T , class V >
void	operator<< (Array< T > A, const V &v)
	Write to Array from a generic vector V. More...
template<typename T , class V >
void	operator>> (Array< T > A, V &v)
	Read from Array to a generic vector V. More...
template<typename T , class A >
void	operator>> (File::Dataset< T > ds, A &a)
	Read from dataset into a generic container A. More...
template<typename T , class A >
void	operator<< (File::Dataset< T > ds, const A &a)
	Write to dataset from a generic container A. More...
template<typename T , class A >
void	operator>> (File::Dataspace< T > ds, A &a)
	Read from dataspace into a generic container A. More...
template<typename T , class A >
void	operator<< (File::Dataspace< T > ds, const A &a)
	Write to dataspace from a generic container A. More...
void	conjugategradient (const Matrix &F, Matrix &X, const Matrix &D, const Matrix &Esymm, const Matrix &Eanti, performance &data)
Matrix	commuter (const Matrix &D, const Matrix &X, performance &data)
void	BCH_rotate (Matrix &D, const Matrix &X, std::size_t order, performance &data)
void	Purify (Matrix &D, performance &data)
performance	curvy_step (const Matrix &F, Matrix &D)
template<class E >
double	absmax (const E &e)
	absolute max of an Eigen type More...
template<class T >
T	dot (const matrix< T > &a, const matrix< T > &b)
	element-wise dot product of two matrices More...
template<class T >
Eigen::SelfAdjointEigenSolver< Matrix::EigenType >	symmetric (const matrix< T > &a)
	Computes (Eigen::SelfAdjointEigenSolver) eigensystem of a matrix. More...
template<class T >
T	norm (const matrix< T > &a)
	Matrix norm. More...
template<class T >
void	normalize (matrix< T > &a)
	Normalize matrix. More...
template<class T >
void	orthonormalize (matrix< T > &d, const matrix< T > &b)
	orthormalize matrix d wrt to normalized matrix b d = normalize(d - (<d|b>*b)) More...
template<int N, typename T >
Eigen::Map< Eigen::Matrix< T, Eigen::Dynamic, 1 > >	vector_cast (TensorRef< T, N, TensorColumnMajor > &r)
template<int M, int N, typename T >
Eigen::Map< Eigen::Matrix< T, Eigen::Dynamic, Eigen::Dynamic, Eigen::RowMajor > >	matrix_cast (TensorRef< T, M+N, TensorRowMajor > &r)
template<int M, int N, typename T >
Eigen::Map< Eigen::Matrix< T, Eigen::Dynamic, Eigen::Dynamic, Eigen::ColMajor > >	matrix_cast (TensorRef< T, M+N, TensorColumnMajor > &r)
template<typename T , class O >
void	permute_in_place (TensorBase< T, 3, O > &t, boost::mpl::vector_c< int, 1, 0, 2 >)
template<typename T , class O >
void	permute_in_place (TensorBase< T, 3, O > &t, boost::mpl::vector_c< int, 0, 2, 1 >)
template<int I, int J, int K, typename T , class O >
void	permute_in_place (TensorBase< T, 3, O > &t)
template<class Tuple >
std::ostream &	operator<< (std::ostream &os, const range::tie< Tuple > &tie)
std::ostream &	operator<< (std::ostream &os, const range &r)
	print range as "begin:end"
bool	operator== (const range &a, const range &b)
range	intersection (const range &a, const range &b)
range	operator& (const range &a, const range &b)
	Range intersection.
std::vector< range >	partition (const range &R, size_t N)
	Partition range into N blocks.
std::vector< range >	split (range r, size_t N)
	Split range into blocks of size N.
std::vector< range >	balanced_split (const range &r, size_t N)
	Split range into roughly equal blocks of size N or less.
std::ostream &	operator<< (std::ostream &os, const std::vector< range > &r)
	print range vector as "[ begin:end, ... ]"
range	range_cast (const range &r)
	Cast range to range, return argument unchanged.
template<class R >
boost::enable_if< boost::is_integral< R >, range >::type	range_cast (const R &r)
	Cast integral argument r to range [r:r+1)
void	check_failed (char const *file, long line, char const *function, char const *expr)
template<typename T >
std::string	string_cast (const T &value)
	cast type T to string
std::ostream &	operator<< (std::ostream &os, const timer &t)
inline ::TiledArray::Array< double, 2 >	SymmScMat_To_TiledArray (madness::World &world, const sc::Ref< sc::SymmSCMatrix > &matrix, const ::TiledArray::TiledRange1 trange1)
	addtogroup TiledArrayInterface More...

Detailed Description

Contains new MPQC code since version 3.

Function Documentation

SymmScMat_To_TiledArray()

inline ::TiledArray::Array<double, 2> mpqc::SymmScMat_To_TiledArray	(	madness::World &	world,
		const sc::Ref< sc::SymmSCMatrix > &	matrix,
		const ::TiledArray::TiledRange1	trange1
	)

addtogroup TiledArrayInterface

Function to copy a sc::SymmSCMatrix to TiledArray::Array @Warning This function is only for testing not for general use