GQCP::Step< _Environment > Class Template Reference

#include <Step.hpp>

Inheritance diagram for GQCP::Step< _Environment >:

Collaboration diagram for GQCP::Step< _Environment >:

Public Types
using	Environment = _Environment

Public Member Functions
virtual	~Step ()=default
virtual std::string	description () const =0
virtual void	execute (Environment &environment)=0

Detailed Description

template<typename _Environment>
class GQCP::Step< _Environment >

An elementary calculation that is regarded as one step in an algorithm.

Derived classes should implement:

• description()
• execute()

Parameters

_Environment

the type of the environment that this step can read from and write to

Member Typedef Documentation

Environment

template<typename _Environment >

using GQCP::Step< _Environment >::Environment = _Environment

Constructor & Destructor Documentation

~Step()

template<typename _Environment >

virtual GQCP::Step< _Environment >::~Step ( )

virtualdefault

Member Function Documentation

description()

template<typename _Environment >

virtual std::string GQCP::Step< _Environment >::description ( ) const

pure virtual

Returns

a textual description of this algorithmic step

Implemented in GQCP::FunctionalStep< _Environment >, GQCP::StepCollection< _Environment >, GQCP::StepCollection< Environment >, GQCP::CorrectionVectorCalculation, GQCP::GuessVectorUpdate, GQCP::MatrixVectorProductCalculation, GQCP::ResidualVectorCalculation, GQCP::SubspaceMatrixCalculation, GQCP::SubspaceMatrixDiagonalization, GQCP::SubspaceUpdate, GQCP::DenseDiagonalization< _Scalar >, GQCP::GeneralizedDenseDiagonalization< _Scalar >, GQCP::Minimization::NewtonStepUpdate< _Scalar, _Environment >, GQCP::NonLinearEquation::NewtonStepUpdate< _Scalar, _Environment, LinearSolver >, GQCP::CCDAmplitudesUpdate< _Scalar >, GQCP::CCDEnergyCalculation< _Scalar >, GQCP::CCDIntermediatesUpdate< _Scalar >, GQCP::CCSDAmplitudesUpdate< _Scalar >, GQCP::CCSDEnergyCalculation< _Scalar >, GQCP::CCSDIntermediatesUpdate< _Scalar >, GQCP::T2DIIS< _Scalar >, GQCP::T2ErrorCalculation< _Scalar >, GQCP::GHFDensityMatrixCalculation< _Scalar >, GQCP::GHFElectronicEnergyCalculation< _Scalar >, GQCP::GHFErrorCalculation< _Scalar >, GQCP::GHFFockMatrixCalculation< _Scalar >, GQCP::GHFFockMatrixDiagonalization< _Scalar >, GQCP::GHFFockMatrixDIIS< _Scalar >, GQCP::RHFDensityMatrixCalculation< _Scalar >, GQCP::RHFDensityMatrixDamper< _Scalar >, GQCP::RHFElectronicEnergyCalculation< _Scalar >, GQCP::RHFErrorCalculation< _Scalar >, GQCP::RHFFockMatrixCalculation< _Scalar >, GQCP::RHFFockMatrixDiagonalization< _Scalar >, GQCP::RHFFockMatrixDIIS< _Scalar >, GQCP::UHFDensityMatrixCalculation< _Scalar >, GQCP::UHFElectronicEnergyCalculation< _Scalar >, GQCP::UHFErrorCalculation< _Scalar >, GQCP::UHFFockMatrixCalculation< _Scalar >, GQCP::UHFFockMatrixDiagonalization< _Scalar >, and GQCP::UHFFockMatrixDIIS< _Scalar >.

execute()

template<typename _Environment >

virtual void GQCP::Step< _Environment >::execute ( Environment &  environment )

pure virtual

Execute/perform this algorithm step.

Parameters

environment

the environment that this step can read from and write to

Implemented in GQCP::CorrectionVectorCalculation, GQCP::GuessVectorUpdate, GQCP::MatrixVectorProductCalculation, GQCP::ResidualVectorCalculation, GQCP::SubspaceMatrixCalculation, GQCP::SubspaceMatrixDiagonalization, GQCP::SubspaceUpdate, GQCP::DenseDiagonalization< _Scalar >, GQCP::FunctionalStep< _Environment >, GQCP::StepCollection< _Environment >, GQCP::Minimization::NewtonStepUpdate< _Scalar, _Environment >, GQCP::NonLinearEquation::NewtonStepUpdate< _Scalar, _Environment, LinearSolver >, and GQCP::GeneralizedDenseDiagonalization< _Scalar >.

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

• /__w/GQCP/GQCP/gqcp/include/Mathematical/Algorithm/Step.hpp