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

[legend]

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

[legend]

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.

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

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

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

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

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

const std::vector< std::pair< std::size_t, value_type > > &	imag_eigval_components () const

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

size_t	size () const override
	Number of solutions.

void	set_logger (std::shared_ptr< Logger > logger) override

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

bool	get_hermiticity ()

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

value_type_abs	get_augmented_hessian ()

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

Additional Inherited Members
Public Attributes inherited from molpro::linalg::itsolv::subspace::SubspaceSolverLinEig< RT, QT, PT >
value_type_abs	m_svd_solver_threshold = precision_scaled<value_type_abs>(1e-14)
	threshold to select null space during SVD in eigenproblem, rescaled from double to the working precision

Protected Member Functions inherited from molpro::linalg::itsolv::subspace::SubspaceSolverLinEig< RT, QT, PT >
int	convert_verbosity (log::Verbosity verbosity)

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

std::vector< value_type >	m_eigenvalues
	eigenvalues

std::vector< std::pair< std::size_t, value_type > >	m_imag_eigval_comps
	eigenvalues

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

std::shared_ptr< Logger >	m_logger {}

bool	m_hermitian = false

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