LR Namespace Reference

Classes
class	VarVectorProxyOp
	template based proxy object that uses bool-valued policies to perform the assignments. More...
class	VarVector
	Vector of variables parametrising the solution to the linear response equations. More...
class	E2Evaluator
	E2Evaluator interface provides a way to perform a linear transformation of supplied transition density matrix. More...
class	VarVectorCollection
	a collection of vectors, usually handled at once. More...
class	OneElOperator
	Abstract interface to a one electron operator. More...
class	SmallMatrix
	a class implementing dynamic resized two dimensional arrays. More...
class	LRSolver
	Linear Response iterative solver using a variant of the Davidson method. More...
class	SetOfEqSolver
	Iterative Set Of Linear Equations solver, extending the generic LRSolver. More...
class	EigenSolver
	Iterative Eigenvalue solver, extending the generic LRSolver. More...
Functions
ergo_real	dot (int len, const ergo_real *a, const ergo_real *b)
	returns dot_product(a, b)
ergo_real	operator * (const VarVector &a, const VarVector &b)
ergo_real	operator * (const VarVector &a, const VarVectorProxyOp< false, false > &b)
ergo_real	operator * (const VarVector &a, const VarVectorProxyOp< true, false > &b)
ergo_real	operator * (const VarVector &a, const VarVectorProxyOp< false, true > &b)
VarVectorProxyOp< false, false >	operator * (ergo_real s, const VarVector &v)
template<bool MultByS, bool SwapXY>
VarVectorProxyOp< MultByS, SwapXY >	operator * (ergo_real s, const VarVectorProxyOp< MultByS, SwapXY > &v)
VarVector &	operator+= (VarVector &a, const VarVectorProxyOp< false, false > &proxy)
VarVector &	operator+= (VarVector &a, const VarVectorProxyOp< true, false > &proxy)
VarVector &	operator+= (VarVector &a, const VarVectorProxyOp< false, true > &proxy)
VarVector &	operator+= (VarVector &a, const VarVectorProxyOp< true, true > &proxy)
const VarVectorProxyOp< false, true >	swapXY (const VarVector &arg)
	returns a proxy object corresponding to a swapped vector.
const VarVectorProxyOp< true, false >	sTimes (const VarVector &arg)
	returns a proxy object corresponding to a vector multiplied by S[2], i.e.
template<bool SwapXY>
VarVectorProxyOp< true, SwapXY >	sTimes (const VarVectorProxyOp< false, SwapXY > &arg)
static void	precondition (VarVector &v, const VarVector &e2diag, ergo_real shift)
	pre-condition a vector given an approximation of the E[2] operator diagonal and a shift of the S[2] operator.
static void	commuteWithDMO (int nbast, int nocc, ergo_real *mat)
	mat := [mat, D_MO]
static void	gemm (int n, const char *at, const ergo_real *a, const char *bt, const ergo_real *b, ergo_real alpha, ergo_real beta, ergo_real *c)
static void	commute (int nbast, const ergo_real *a, const ergo_real *b, ergo_real f, ergo_real *res)
	res := f*res + [a, b]

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Function Documentation

ergo_real LR::dot	(	int	len,
		const ergo_real *	a,
		const ergo_real *	b
	)			[inline]

returns dot_product(a, b)

ergo_real LR::operator *	(	const VarVector &	a,
		const VarVector &	b
	)			[inline]

ergo_real LR::operator *	(	const VarVector &	a,
		const VarVectorProxyOp< false, false > &	b
	)			[inline]

ergo_real LR::operator *	(	const VarVector &	a,
		const VarVectorProxyOp< true, false > &	b
	)			[inline]

ergo_real LR::operator *	(	const VarVector &	a,
		const VarVectorProxyOp< false, true > &	b
	)			[inline]

VarVectorProxyOp<false, false> LR::operator *	(	ergo_real	s,
		const VarVector &	v
	)			[inline]

template<bool MultByS, bool SwapXY>

VarVectorProxyOp<MultByS, SwapXY> LR::operator *	(	ergo_real	s,
		const VarVectorProxyOp< MultByS, SwapXY > &	v
	)			[inline]

VarVector& LR::operator+=	(	VarVector &	a,
		const VarVectorProxyOp< false, false > &	proxy
	)			[inline]

VarVector& LR::operator+=	(	VarVector &	a,
		const VarVectorProxyOp< true, false > &	proxy
	)			[inline]

VarVector& LR::operator+=	(	VarVector &	a,
		const VarVectorProxyOp< false, true > &	proxy
	)			[inline]

VarVector& LR::operator+=	(	VarVector &	a,
		const VarVectorProxyOp< true, true > &	proxy
	)			[inline]

const VarVectorProxyOp<false,true> LR::swapXY

(

const VarVector &

arg

)

returns a proxy object corresponding to a swapped vector.

const VarVectorProxyOp<true,false> LR::sTimes

(

const VarVector &

arg

)

returns a proxy object corresponding to a vector multiplied by S[2], i.e.

v -> S[2]*v.

template<bool SwapXY>

VarVectorProxyOp<true, SwapXY> LR::sTimes

(

const VarVectorProxyOp< false, SwapXY > &

arg

)

static void LR::precondition	(	VarVector &	v,
		const VarVector &	e2diag,
		ergo_real	shift
	)			[static]

pre-condition a vector given an approximation of the E[2] operator diagonal and a shift of the S[2] operator.

static void LR::commuteWithDMO	(	int	nbast,
		int	nocc,
		ergo_real *	mat
	)			[static]

mat := [mat, D_MO]

static void LR::gemm	(	int	n,
		const char *	at,
		const ergo_real *	a,
		const char *	bt,
		const ergo_real *	b,
		ergo_real	alpha,
		ergo_real	beta,
		ergo_real *	c
	)			[inline, static]

static void LR::commute	(	int	nbast,
		const ergo_real *	a,
		const ergo_real *	b,
		ergo_real	f,
		ergo_real *	res
	)			[static]

res := f*res + [a, b]

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