mpqc::ci::CI< CIFunctor, Index > Struct Template Reference

CI class template. More...

#include <mpqc/ci/ci.hpp>

Inheritance diagram for mpqc::ci::CI< CIFunctor, Index >:

Classes
struct	IO
struct	Sort
	compare-by-rank functor More...

Public Member Functions
template<class Spin >
const ci::String::List< Index > &	strings () const
size_t	dets () const
const std::vector< mpqc::range > &	local () const
int	excitation (const String &s) const
	rank/excitation of the string relative to its ground state, ie [11..00]
	CI (const Config &config, MPI::Comm comm, File::Group io)
	Construct CI base given configuration and communicator. More...
bool	test (const String &a) const
	test if string is allowed
bool	test (const Space< Alpha > &a, const Space< Beta > &b) const
	test if space configuration is allowed

Static Public Member Functions
template<class Spin >
static int	diff (const Space< Spin > &a, const Space< Spin > &b)
	test if space configuration is allowed

Public Attributes
const ci::Config	config
	CI configuration.
ci::String::List< Index >	alpha
	Alpha string list.
ci::String::List< Index >	beta
	Beta string list.
SubspaceGrid	subspace
	CI subspaces grid.
MPI::Comm	comm
	CI communicator.
mpqc::ci::CI::IO	vector
	CI vectors b (aka C), Hb (aka sigma) file datasets.

Protected Member Functions
void	guess ()
	initialize guess vector
template<class Spin >
std::vector< Subspace< Spin > >	sort (ci::String::List< Index > &S) const
	sort string list by rank/excitation and return vector of spaces, where each space corresponds to range of strings of the same rank

Static Protected Member Functions
template<class Spin >
static void	print (std::ostream &out, const std::string &header, const std::vector< Subspace< Spin > > &S)
	prints CI configuration summary

Protected Attributes
std::vector< mpqc::range >	locals_

Detailed Description

template<class CIFunctor, class Index>
struct mpqc::ci::CI< CIFunctor, Index >

CI class template.

Base CI class, specific CIs (Full, Restricted, etc) should be derived from this base.

Specific CI cases should specialize this template.

Constructor & Destructor Documentation

CI()

template<class CIFunctor, class Index>

mpqc::ci::CI< CIFunctor, Index >::CI ( const Config &  config, MPI::Comm  comm, File::Group  io  )

inline

Construct CI base given configuration and communicator.

Strings will be sorted lexicographically AND by excitation

References mpqc::ci::CI< CIFunctor, Index >::alpha, mpqc::ci::CI< CIFunctor, Index >::beta, mpqc::ci::Config::block, mpqc::ci::Config::chunk, mpqc::ci::Config::compress, mpqc::ci::SubspaceGrid::dets(), mpqc::ci::CI< CIFunctor, Index >::guess(), mpqc::ci::Config::max, sc::ExEnv::out0(), mpqc::partition(), mpqc::ci::CI< CIFunctor, Index >::print(), and mpqc::split().

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The documentation for this struct was generated from the following file:

• src/lib/mpqc/ci/ci.hpp