CCStructures.h File Reference

#include <madness/mra/mra.h>
#include <madness/mra/commandlineparser.h>
#include <madness/chem/ccpairfunction.h>
#include <madness/mra/QCCalculationParametersBase.h>
#include <algorithm>
#include <iomanip>
#include <iostream>
#include <madness/mra/macrotaskq.h>
#include "lowrankfunction.h"

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Classes
struct	madness::CC_vecfunction
	A helper structure which holds a map of functions. More...
class	madness::CCConvolutionOperator< T, NDIM >
struct	madness::CCIntermediatePotentials
	little helper structure which manages the stored singles potentials More...
struct	madness::CCMessenger
class	madness::CCPair
struct	madness::CCParameters
struct	madness::CCTimer
	Timer Structure. More...
class	madness::MacroTaskMp2ConstantPart::ConstantPartPartitioner
class	madness::MacroTaskConstantPart::ConstantPartPartitioner
struct	madness::Info
	POD holding some basic functions and some intermediates for the CC2 calculation. More...
class	madness::MacroTaskIteratePair::IteratePairPartitioner
class	madness::MacroTaskConstantPart
class	madness::MacroTaskIteratePair
class	madness::MacroTaskMp2ConstantPart
class	madness::MacroTaskMp2UpdatePair
struct	madness::Pairs< T >
struct	madness::PairVectorMap
struct	madness::CCConvolutionOperator< T, NDIM >::Parameters
	parameter class More...
class	madness::MacroTaskMp2UpdatePair::UpdatePairPartitioner

Namespaces
namespace	madness
	Namespace for all elements and tools of MADNESS.

Typedefs
template<typename T , std::size_t NDIM>
using	madness::intermediateT = Pairs< Function< T, NDIM > >
	f12 and g12 intermediates of the form <f1|op|f2> (with op=f12 or op=g12) will be saved using the pair structure

Enumerations
enum	madness::CalcType {   madness::CT_UNDEFINED , madness::CT_MP2 , madness::CT_MP3 , madness::CT_CC2 ,   madness::CT_LRCCS , madness::CT_LRCC2 , madness::CT_CISPD , madness::CT_ADC2 ,   madness::CT_TDHF , madness::CT_TEST }
	Calculation Types used by CC2. More...
enum	madness::CCState { madness::CCSTATE_UNDEFINED , madness::GROUND_STATE , madness::EXCITED_STATE }
	Type of Pairs used by CC_Pair2 class. More...
enum	madness::PotentialType {   madness::POT_UNDEFINED , madness::POT_F3D_ , madness::POT_s3a_ , madness::POT_s3b_ ,   madness::POT_s3c_ , madness::POT_s5a_ , madness::POT_s5b_ , madness::POT_s5c_ ,   madness::POT_s2b_ , madness::POT_s2c_ , madness::POT_s4a_ , madness::POT_s4b_ ,   madness::POT_s4c_ , madness::POT_s6_ , madness::POT_ccs_ , madness::POT_cis_ ,   madness::POT_singles_ }
	CC2 Singles Potentials. More...

Functions
CalcType	madness::assign_calctype (const std::string name)
	Assigns enum to string.
std::string	madness::assign_name (const CalcType &inp)
	Assigns strings to enums for formated output.
std::string	madness::assign_name (const CCState &input)
	Assigns strings to enums for formated output.
std::string	madness::assign_name (const FuncType &inp)
	Assigns strings to enums for formated output.
std::string	madness::assign_name (const PotentialType &inp)
	Assigns strings to enums for formated output.
template<typename T , std::size_t NDIM>
std::shared_ptr< CCConvolutionOperator< T, NDIM > >	madness::CCConvolutionOperatorPtr (World &world, const OpType type, typename CCConvolutionOperator< T, NDIM >::Parameters param)
template<typename T , std::size_t NDIM>
double	madness::size_of (const intermediateT< T, NDIM > &im)
	Returns the size of an intermediate.