#include <SubspaceSolverRSPT.h>

Inheritance diagram for molpro::linalg::itsolv::subspace::SubspaceSolverRSPT< RT, QT, PT >:

Collaboration diagram for molpro::linalg::itsolv::subspace::SubspaceSolverRSPT< RT, QT, PT >:

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Public Types
using	value_type = typename ISubspaceSolver< RT, QT, PT >::value_type

using	value_type_abs = typename ISubspaceSolver< RT, QT, PT >::value_type_abs

using	R = typename ISubspaceSolver< RT, QT, PT >::R

using	Q = typename ISubspaceSolver< RT, QT, PT >::Q

using	P = typename ISubspaceSolver< RT, QT, PT >::P

Public Types inherited from molpro::linalg::itsolv::subspace::SubspaceSolverLinEig< RT, QT, PT >
using	value_type = typename ISubspaceSolver< RT, QT, PT >::value_type

using	value_type_abs = typename ISubspaceSolver< RT, QT, PT >::value_type_abs

using	R = typename ISubspaceSolver< RT, QT, PT >::R

using	Q = typename ISubspaceSolver< RT, QT, PT >::Q

using	P = typename ISubspaceSolver< RT, QT, PT >::P

Public Types inherited from molpro::linalg::itsolv::subspace::ISubspaceSolver< RT, QT, PT >
using	R = RT

using	Q = QT

using	P = PT

using	value_type = typename array::ArrayHandler< R, R >::value_type

using	value_type_abs = typename array::ArrayHandler< R, R >::value_type_abs

Public Member Functions
	SubspaceSolverRSPT (std::shared_ptr< Logger > logger)

void	solve (IXSpace< R, Q, P > &xspace, const size_t nroots_max) override
	Solve the subspace problem. More...

Public Member Functions inherited from molpro::linalg::itsolv::subspace::SubspaceSolverLinEig< RT, QT, PT >
	SubspaceSolverLinEig (std::shared_ptr< Logger > logger)

void	solve (IXSpace< R, Q, P > &xspace, const size_t nroots_max) override
	Solve the subspace problem. More...

void	set_error (int root, value_type_abs error) override
	Set error value for solution root More...

void	set_error (const std::vector< int > &roots, const std::vector< value_type_abs > &errors) override
	Update errors for a group of roots. More...

const Matrix< value_type > &	solutions () const override
	Access solutions from the last solve() call. More...

const std::vector< value_type > &	eigenvalues () const override
	Access eigenvalues from the last solve() call. More...

const std::vector< value_type_abs > &	errors () const override
	Access errors corresponding to each solution. More...

size_t	size () const override
	Number of solutions. More...

void	set_hermiticity (bool hermitian)
	Set Hermiticity of the subspace. More...

bool	get_hermiticity ()

void	set_augmented_hessian (double parameter)
	Set value of augmented hessian parameter. If 0, than augmented Hessian is not used. More...

double	get_augmented_hessian ()

Public Member Functions inherited from molpro::linalg::itsolv::subspace::ISubspaceSolver< RT, QT, PT >
virtual	~ISubspaceSolver ()=default

virtual void	solve (IXSpace< R, Q, P > &xspace, size_t nroots_max)=0
	Solve the subspace problem. More...

virtual void	set_error (int root, value_type_abs error)=0
	Update the error associated with a given root. More...

virtual void	set_error (const std::vector< int > &roots, const std::vector< value_type_abs > &errors)=0
	Update errors for a group of roots. More...

virtual const Matrix< value_type > &	solutions () const =0
	Access solutions from the last solve() call. More...

virtual const std::vector< value_type > &	eigenvalues () const =0
	Access eigenvalues from the last solve() call. More...

virtual const std::vector< value_type_abs > &	errors () const =0
	Access errors corresponding to each solution. More...

virtual size_t	size () const =0
	Number of solutions stored in this object. More...

Additional Inherited Members
Public Attributes inherited from molpro::linalg::itsolv::subspace::SubspaceSolverLinEig< RT, QT, PT >
value_type_abs	m_svd_solver_threshold = 1.0e-14
	threshold to select null space during SVD in eigenproblem More...

Protected Member Functions inherited from molpro::linalg::itsolv::subspace::SubspaceSolverLinEig< RT, QT, PT >
void	solve_eigenvalue (IXSpace< R, Q, P > &xspace, const size_t nroots_max)

void	solve_linear_equations (IXSpace< R, Q, P > &xspace)

Protected Attributes inherited from molpro::linalg::itsolv::subspace::SubspaceSolverLinEig< RT, QT, PT >
Matrix< value_type >	m_solutions
	solution matrix with row vectors More...

std::vector< value_type >	m_eigenvalues
	eigenvalues More...

std::vector< value_type_abs >	m_errors
	errors in subspace solutions More...

std::shared_ptr< Logger >	m_logger {}

bool	m_hermitian = false
	flags the matrix as Hermitian More...

double	m_augmented_hessian = 0
	value of augmented hessian parameter. If 0, than augmented Hessian is not used More...