the TDHF parameter class More...

#include <TDHF.h>

Inheritance diagram for madness::TDHFParameters:

Collaboration diagram for madness::TDHFParameters:

Public Member Functions
	TDHFParameters ()

	TDHFParameters (const TDHFParameters &other)=default

	TDHFParameters (World &world, const commandlineparser &parser)
	todo: read_from_file compatible with dist. memory computation

double	damping_width () const

double	dconv () const

bool	debug () const

bool	do_oep () const

double	econv () const

std::vector< size_t >	excitations () const

std::vector< std::string >	exops () const

long	freeze () const

CCConvolutionOperator< double, 3 >::Parameters	get_ccc_parameters (const double lo) const
	make parameters for convolution operator

double	guess_cm () const

double	guess_dconv () const

bool	guess_diag () const

double	guess_econv () const

std::string	guess_excitation_operators () const

std::size_t	guess_excitations () const

std::size_t	guess_maxiter () const

void	initialize_all ()

std::string	irrep () const

std::size_t	iterating_excitations () const

std::size_t	kain_subspace () const

std::size_t	maxiter () const

std::size_t	nexcitations () const

bool	no_compute () const

bool	plot () const

int	print_level () const

std::string	response_kernel () const

std::string	restart () const

void	set_derived_values (const std::shared_ptr< SCF > &scf)
	auto assigns all parameters which where not explicitly given and which depend on other parameters of the reference calculation

bool	store_potential () const

double	thresh () const

bool	triplet () const

Public Member Functions inherited from madness::QCCalculationParametersBase
bool	file_exists (World &world, std::string filename) const

void	from_json (const json &j)

template<typename T >
T	get (const std::string key) const

ParameterContainerT	get_all_parameters () const

QCParameter &	get_parameter (const std::string key)

hashT	hash () const

bool	is_user_defined (std::string key) const

bool	operator== (const QCCalculationParametersBase &other) const

bool	parameter_exists (const std::string &key) const

void	print (const std::string header="", const std::string footer="") const
	print all parameters

std::string	print_to_string (bool non_defaults_only=false) const

template<typename... Types>
void	qcparameter_to_json (json &j, const std::pair< std::string, QCParameter > &p, const std::tuple< Types... > &) const

template<typename Tuple >
void	qcparameter_to_json_from_tuple (json &j, const std::pair< std::string, QCParameter > &p, const Tuple &) const

virtual void	read_internal (World &world, std::string &filecontents, std::string tag)
	read the stream, starting from tag

template<typename Archive >
void	serialize (Archive &ar)

template<typename T >
void	set_derived_value (const std::string &key, const T &value)

template<typename T >
void	set_user_defined_value (const std::string &key, const T &value)

json	to_json () const
	convert all parameters to a json object

void	to_json (json &j) const
	convert all parameters to a json object

json	to_json_if_precedence (const std::string &precedence) const
	convert all parameters to a json object, but only those with a given precedence

template<typename... Types>
bool	try_set_from_json (QCParameter &parameter, const nlohmann::json &value)

Static Public Attributes
static constexpr char const *	tag = "response"

Additional Inherited Members
Public Types inherited from madness::QCCalculationParametersBase
using	all_parameter_types = std::tuple< double, int, unsigned int, long, std::size_t, bool, std::string, std::vector< double >, std::vector< int >, std::vector< std::size_t >, std::vector< std::string >, std::pair< std::string, double > >

Static Public Member Functions inherited from madness::QCCalculationParametersBase
static std::string	add_quotes (const std::string arg)

template<typename T >
static bool	check_type (const std::string key, const QCParameter &parameter)

template<typename T >
static bool	check_type_silent (const QCParameter &parameter)

template<typename T >
static std::enable_if<!std::is_same< T, bool >::value, T >::type	fromstring (const std::string &arg)

template<typename T >
static std::enable_if< std::is_same< T, bool >::value, T >::type	fromstring (const std::string &arg)

template<typename T >
static std::enable_if< std::is_floating_point< T >::value, void >::type	overwrite_if_inf (std::string &str, const T &arg)

template<typename T >
static std::enable_if<!std::is_floating_point< T >::value, void >::type	overwrite_if_inf (std::string &str, const T &arg)

template<typename T >
static std::enable_if< std::is_same< T, std::string >::value, T >::type	read_quotes (std::stringstream &ssvalue)

template<typename T >
static std::enable_if<!std::is_same< T, std::string >::value, T >::type	read_quotes (std::stringstream &ssvalue)

static std::string	tostring (const bool &arg)

template<typename T >
static std::string	tostring (const T &arg)

static std::string	trim_blanks (const std::string arg)

static std::string	trim_quotes (const std::string arg)

Protected Types inherited from madness::QCCalculationParametersBase
typedef std::map< std::string, QCParameter >	ParameterContainerT

Protected Member Functions inherited from madness::QCCalculationParametersBase
	QCCalculationParametersBase ()
	ctor for testing

	QCCalculationParametersBase (const QCCalculationParametersBase &other)
	copy ctor

virtual	~QCCalculationParametersBase ()
	destructor

const QCParameter &	get_parameter (const std::string &key) const

template<typename T >
void	initialize (const std::string &key, const T &value, const std::string comment="", const std::vector< T > allowed_values={})

virtual void	read_input_and_commandline_options (World &world, const commandlineparser &parser, const std::string tag)

template<typename Tuple >
bool	try_setting_any (const std::string &key, const std::string &value)
	helper function for try_setting_user_defined_value

template<typename Tuple , std::size_t... I>
bool	try_setting_any_impl (const std::string &key, const std::string &value, Tuple, std::index_sequence< I... >)
	helper function for try_setting_user_defined_value

template<typename T >
bool	try_setting_user_defined_value (const std::string &key, const std::string &val)
	helper function for try_setting_user_defined_value

Protected Attributes inherited from madness::QCCalculationParametersBase
bool	ignore_unknown_keys = true

bool	ignore_unknown_keys_silently = false

ParameterContainerT	parameters

bool	print_debug = false

bool	throw_if_datagroup_not_found = true

Detailed Description

the TDHF parameter class

Constructor & Destructor Documentation

◆ TDHFParameters() [1/3]

madness::TDHFParameters::TDHFParameters ( )

inline

References initialize_all().

◆ TDHFParameters() [2/3]

madness::TDHFParameters::TDHFParameters ( const TDHFParameters & other )

default

◆ TDHFParameters() [3/3]

madness::TDHFParameters::TDHFParameters	(	World &	world,
		const commandlineparser &	parser
	)

inline

todo: read_from_file compatible with dist. memory computation

References initialize_all(), and madness::QCCalculationParametersBase::read_input_and_commandline_options().

Member Function Documentation

◆ damping_width()

double madness::TDHFParameters::damping_width ( ) const

inline

◆ dconv()

double madness::TDHFParameters::dconv ( ) const

inline

Referenced by madness::TDHF::iterate_cis_final_vectors(), set_derived_values(), and madness::TDHF::solve_cis().

◆ debug()

bool madness::TDHFParameters::debug ( ) const

inline

Referenced by madness::TDHF::apply_G(), madness::TDHF::canonicalize(), madness::TDHF::get_tda_potential(), madness::TDHF::initialize(), madness::TDHF::make_bra(), madness::TDHF::make_cis_matrix(), madness::TDHF::make_guess_from_initial_diagonalization(), madness::TDHF::make_overlap_matrix(), madness::TDHF::make_perturbed_fock_matrix(), madness::TDHF::make_potentials(), madness::TDHF::make_virtuals(), and madness::TDHF::orthonormalize().

◆ do_oep()

bool madness::TDHFParameters::do_oep ( ) const

inline

Referenced by madness::TDHF::TDHF(), madness::TDHF::get_tda_potential(), madness::TDHF::make_cis_matrix(), madness::TDHF::prepare_calculation(), and set_derived_values().

◆ econv()

double madness::TDHFParameters::econv ( ) const

inline

Referenced by madness::TDHF::iterate_cis_final_vectors(), set_derived_values(), and madness::TDHF::solve_cis().

◆ excitations()

std::vector< size_t > madness::TDHFParameters::excitations ( ) const

inline

Referenced by madness::TDHF::solve_cis().

◆ exops()

std::vector< std::string > madness::TDHFParameters::exops ( ) const

inline

Referenced by madness::TDHF::apply_excitation_operators().

◆ freeze()

long madness::TDHFParameters::freeze ( ) const

inline

Referenced by madness::TDHF::analyze(), madness::TDHF::apply_G(), madness::TDHF::get_active_mo_bra(), madness::TDHF::get_active_mo_ket(), get_ccc_parameters(), madness::TDHF::iterate_vectors(), madness::TDHF::make_cis_matrix(), madness::TDHF::make_guess_from_initial_diagonalization(), madness::TDHF::make_perturbed_fock_matrix(), madness::TDHF::prepare_calculation(), madness::TDHF::print_frozen_orbitals(), madness::TDHF::symmetrize(), and madness::TDHF::transform().

◆ get_ccc_parameters()

CCConvolutionOperator< double, 3 >::Parameters madness::TDHFParameters::get_ccc_parameters ( const double lo ) const

inline

make parameters for convolution operator

References madness::CCConvolutionOperator< T, NDIM >::Parameters::freeze, freeze(), madness::CCConvolutionOperator< T, NDIM >::Parameters::gamma, lo, madness::CCConvolutionOperator< T, NDIM >::Parameters::lo, thresh(), and madness::CCConvolutionOperator< T, NDIM >::Parameters::thresh_op.

Referenced by madness::TDHF::initialize().

◆ guess_cm()

double madness::TDHFParameters::guess_cm ( ) const

inline

Referenced by madness::TDHF::make_virtuals().

◆ guess_dconv()

double madness::TDHFParameters::guess_dconv ( ) const

inline

Referenced by madness::TDHF::iterate_cis_guess_vectors().

◆ guess_diag()

bool madness::TDHFParameters::guess_diag ( ) const

inline

Referenced by madness::TDHF::make_cis_matrix().

◆ guess_econv()

double madness::TDHFParameters::guess_econv ( ) const

inline

Referenced by madness::TDHF::iterate_cis_guess_vectors().

◆ guess_excitation_operators()

std::string madness::TDHFParameters::guess_excitation_operators ( ) const

inline

Referenced by madness::TDHF::apply_excitation_operators(), and madness::TDHF::make_virtuals().

◆ guess_excitations()

std::size_t madness::TDHFParameters::guess_excitations ( ) const

inline

Referenced by madness::TDHF::initialize(), madness::TDHF::make_guess_from_initial_diagonalization(), and madness::TDHF::solve_cis().

◆ guess_maxiter()

std::size_t madness::TDHFParameters::guess_maxiter ( ) const

inline

Referenced by madness::TDHF::initialize(), and madness::TDHF::iterate_cis_guess_vectors().

◆ initialize_all()

void madness::TDHFParameters::initialize_all ( )

inline

add center of mass functions determined by the homo-energy will add s,px,py,pz functions in the center of mass with exponent: -(e_homo/c) and c=guess_cm is the value of this parameter

use the diagonal approximation for the guess (only e_a -e_i terms in CIS matrix) much faster

determine active orbitals in guess (for all inactive orbitals only the diagonal e_a-e_i term is computed in the guess guess_active_orbitals=0 is the same as guess_diag

Vector of strings which contains the polynomial excitation operators For this to be used the tda_guess key has to be "custom" The strings are given in a format like: "c c1 x x1 y y1 z z1, c c2 x x2 y y2 z z2, ..." which will be interpreted as: c1*x^x1*y^y1*z^z1 + c2*x^x2*y^y2*z^z2 + ....

Referenced by TDHFParameters(), and TDHFParameters().