mpqc.Chemistry.ElectronicStructure.NBody.CI

Classes
struct	mpqc::ci::Config
	CI configuration. More...
struct	mpqc::ci::CI< CIFunctor, Index >
	CI class template. More...
struct	mpqc::ci::Restricted
	Restricted CI Functor. More...
struct	mpqc::ci::Spin< S >
	Electron spin. More...
struct	mpqc::ci::Space< Spin >
	A CI space, marked by Spin S and rank. More...
struct	mpqc::ci::Subspace< Spin >
	A range of a space where all objects in the subspace range are assumed to have the same space rank. More...
struct	mpqc::ci::Subspace< Any >
	A subspace specialization that "discard" the spin parameter. More...
struct	mpqc::ci::SubspaceGrid
	Grid of subspaces, represented as blocks of determinants defined by alpha/beta pair, along with sparsity information. More...
struct	mpqc::ci::SubspaceBlock
struct	mpqc::ci::Vector
	Block CI Vector, with 1-d (vector) and 2-d (matrix) access. More...

Typedefs
typedef Spin< 1 >	mpqc::ci::Alpha
typedef Spin<-1 >	mpqc::ci::Beta
typedef Spin< 0 >	mpqc::ci::Any

Functions
void	mpqc::ci::read (ci::Vector &V, File::Dataspace< double > F, const std::vector< mpqc::range > &local)
	read local segments into V from F
void	mpqc::ci::write (ci::Vector &V, File::Dataspace< double > F, const std::vector< mpqc::range > &local)
	write local segments of V to F
template<class Type , class Index >
std::vector< double >	mpqc::ci::direct (CI< Type, Index > &ci, const mpqc::Vector &h, const mpqc::Matrix &V)
	Direct Davidson. More...
template<class Type , class Index >
void	mpqc::ci::sigma (const CI< Type, Index > &ci, const mpqc::Vector &h, const Matrix &V, ci::Vector &C, ci::Vector &S)
	Computes sigma 1,2,3 contributions. More...
template<class Spin >
bool	mpqc::ci::operator< (const Space< Spin > &a, const Space< Spin > &b)
	Compare two spaces by their rank.
template<class Spin >
std::vector< Subspace< Spin > >	mpqc::ci::split (const std::vector< Subspace< Spin > > &V, size_t block)
std::vector< SubspaceBlock >	mpqc::ci::blocks (const std::vector< Subspace< Alpha > > &A, const std::vector< Subspace< Beta > > &B)
void	mpqc::ci::operator<< (Vector::Block1d block, const mpqc::Vector &v)
	Set vector block to v.
void	mpqc::ci::operator>> (Vector::Block1d block, mpqc::Vector &v)
	Get vector block into v.
double	mpqc::ci::norm (ci::Vector &V, const std::vector< mpqc::range > &local, const MPI::Comm &comm)
	Compute CI vector norm. More...
double	mpqc::ci::orthonormalize (ci::Vector &b, ci::Vector &D, const std::vector< mpqc::range > &local, const MPI::Comm &comm)
	Schmidt orthogonalization d' = normalized(d - <d,b>*b) More...

Detailed Description

Configuration Interaction (CI) implementation

Function Documentation

direct()

template<class Type , class Index >

std::vector<double> mpqc::ci::direct	(	CI< Type, Index > &	ci,
		const mpqc::Vector &	h,
		const mpqc::Matrix &	V
	)

Direct Davidson.

Parameters

	h	one-electron MO integrals (packed symmetric)
	V	two-electron MO integrals (packed symmetric)
[in,out]	ci	CI object

References mpqc::ci::CI< CIFunctor, Index >::alpha, mpqc::ci::CI< CIFunctor, Index >::beta, mpqc::ci::CI< CIFunctor, Index >::comm, mpqc::ci::CI< CIFunctor, Index >::config, MPQC_EXCEPTION, mpqc::norm(), mpqc::orthonormalize(), sc::ExEnv::out0(), mpqc::ci::read(), mpqc::ci::sigma(), mpqc::ci::CI< CIFunctor, Index >::subspace, mpqc::symmetric(), mpqc::ci::CI< CIFunctor, Index >::vector, and mpqc::ci::write().

norm()

double mpqc::ci::norm	(	ci::Vector &	V,
		const std::vector< mpqc::range > &	local,
		const MPI::Comm &	comm
	)

Compute CI vector norm.

Parameters

[in]	V	CI Vector
	local	vector of sub-blocks the node will process (implies parallelization)
	comm	MPI comm

References mpqc::norm().

orthonormalize()

double mpqc::ci::orthonormalize	(	ci::Vector &	b,
		ci::Vector &	D,
		const std::vector< mpqc::range > &	local,
		const MPI::Comm &	comm
	)

Schmidt orthogonalization d' = normalized(d - <d,b>*b)

Parameters

[in]	b	orthonormal CI Vector (notice ortho*normal* - MUST be norm-1)
[in,out]	d	CI Vector to orthonormalize
	local	vector of sub-blocks the node will process (implies parallelization)
	comm	MPI comm

Returns

<d,b>*<d',d'>

sigma()

template<class Type , class Index >

void mpqc::ci::sigma	(	const CI< Type, Index > &	ci,
		const mpqc::Vector &	h,
		const Matrix &	V,
		ci::Vector &	C,
		ci::Vector &	S
	)

Computes sigma 1,2,3 contributions.

Parameters

	h	one-electron MO integrals (packed symmetric)
	V	two-electron MO integrals (packed symmetric)
[in]	C	C vector
[out]	S	Sigma vector

References mpqc::ci::CI< CIFunctor, Index >::alpha, mpqc::ci::SubspaceGrid::alpha(), mpqc::ci::SubspaceGrid::beta(), mpqc::ci::CI< CIFunctor, Index >::comm, and mpqc::ci::CI< CIFunctor, Index >::subspace.

Referenced by mpqc::ci::direct().