madness::TDHFParameters Struct Reference

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
std::string	dft_deriv () 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
std::string	get_tag () const override
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
virtual std::set< std::string >	case_sensitive_keys () const
	keys whose string values must NOT be case-folded
virtual std::set< std::string >	case_sensitive_keys () const
	keys whose string values must NOT be case-folded
bool	file_exists (World &world, std::string filename) const
bool	file_exists (World &world, std::string filename) const
void	from_json (const json &j)
void	from_json (const json &j)
template<typename T>
T	get (const std::string key) const
template<typename T>
T	get (const std::string key) const
ParameterContainerT	get_all_parameters () const
ParameterContainerT	get_all_parameters () const
QCParameter &	get_parameter (const std::string key)
QCParameter &	get_parameter (const std::string key)
hashT	hash () const
hashT	hash () const
bool	is_user_defined (std::string key) const
bool	is_user_defined (std::string key) const
bool	keeps_case (const std::string &key) const
bool	keeps_case (const std::string &key) const
bool	parameter_exists (const std::string &key) const
bool	parameter_exists (const std::string &key) const
void	print (const std::string header="", const std::string footer="") const
	print all parameters
void	print (const std::string header="", const std::string footer="") const
	print all parameters
std::string	print_to_string (const std::list< std::string > precedences={"all"}) const
std::string	print_to_string (const std::list< std::string > precedences={"all"}) const
template<typename... Types>
void	qcparameter_to_json (json &j, const std::pair< std::string, QCParameter > &p, const std::tuple< Types... > &) 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
template<typename Tuple>
void	qcparameter_to_json_from_tuple (json &j, const std::pair< std::string, QCParameter > &p, const Tuple &) const
void	read_commandline_options (World &world, const commandlineparser &parser, const std::string tag)
	read the parameters from the command line and broadcast
void	read_commandline_options (World &world, const commandlineparser &parser, const std::string tag)
virtual void	read_internal (World &world, std::string &filecontents, std::string tag)
	read the stream, starting from tag
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 Archive>
void	serialize (Archive &ar)
template<typename T>
void	set_derived_value (const std::string &key, const T &value)
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)
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
json	to_json () const
	convert all parameters to a json object
void	to_json (json &j) 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
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 T>
std::string	to_stored_string (const std::string &key, const T &value) const
	stringify value for storage, honoring case_sensitive_keys()
template<typename T>
std::string	to_stored_string (const std::string &key, const T &value) const
	stringify value for storage, honoring case_sensitive_keys()
template<typename... Types>
bool	try_set_from_json (QCParameter &parameter, const nlohmann::json &value)
template<typename... Types>
bool	try_set_from_json (QCParameter &parameter, const nlohmann::json &value)

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

Additional Inherited Members
Public Types inherited from madness::QCCalculationParametersBase
using	all_parameter_types
using	all_parameter_types
Static Public Member Functions inherited from madness::QCCalculationParametersBase
static std::string	add_quotes (const std::string arg)
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 (const std::string key, const QCParameter &parameter)
template<typename T>
static bool	check_type_silent (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_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_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)
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)
static std::string	tostring (const bool &arg)
template<typename T>
static std::string	tostring (const T &arg)
template<typename T>
static std::string	tostring (const T &arg)
static std::string	trim_blanks (const std::string arg)
static std::string	trim_blanks (const std::string arg)
static std::string	trim_quotes (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
typedef std::map< std::string, QCParameter >	ParameterContainerT
Protected Member Functions inherited from madness::QCCalculationParametersBase
	QCCalculationParametersBase ()
	ctor for testing
	QCCalculationParametersBase ()
	ctor for testing
	QCCalculationParametersBase (const QCCalculationParametersBase &other)
	copy ctor
	QCCalculationParametersBase (const QCCalculationParametersBase &other)
	copy ctor
virtual	~QCCalculationParametersBase ()
	destructor
virtual	~QCCalculationParametersBase ()
	destructor
const QCParameter &	get_parameter (const std::string &key) const
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={})
template<typename T>
void	initialize (const std::string &key, const T &value, const std::string comment="", const std::vector< T > allowed_values={})
void	read_input_and_commandline_options (World &world, const commandlineparser &parser, const std::string tag)
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>
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 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
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 = false

Detailed Description

the TDHF parameter class

Constructor & Destructor Documentation

TDHFParameters() [1/3]

madness::TDHFParameters::TDHFParameters ( )

inline

References initialize_all().

Referenced by TDHFParameters().

TDHFParameters() [2/3]

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

default

References TDHFParameters().

TDHFParameters() [3/3]

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

inline

todo: read_from_file compatible with dist. memory computation

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

Member Function Documentation

damping_width()

double madness::TDHFParameters::damping_width ( ) const

inline

References madness::QCCalculationParametersBase::get().

dconv()

double madness::TDHFParameters::dconv ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

debug()

bool madness::TDHFParameters::debug ( ) const

inline

References madness::QCCalculationParametersBase::get().

dft_deriv()

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

inline

References madness::QCCalculationParametersBase::get().

do_oep()

bool madness::TDHFParameters::do_oep ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

econv()

double madness::TDHFParameters::econv ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

excitations()

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

inline

References madness::QCCalculationParametersBase::get().

exops()

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

inline

References madness::QCCalculationParametersBase::get().

freeze()

long madness::TDHFParameters::freeze ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by get_ccc_parameters().

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.

get_tag()

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

inlineoverridevirtual

Implements madness::QCCalculationParametersBase.

References tag.

guess_cm()

double madness::TDHFParameters::guess_cm ( ) const

inline

References madness::QCCalculationParametersBase::get().

guess_dconv()

double madness::TDHFParameters::guess_dconv ( ) const

inline

References madness::QCCalculationParametersBase::get().

guess_diag()

bool madness::TDHFParameters::guess_diag ( ) const

inline

References madness::QCCalculationParametersBase::get().

guess_econv()

double madness::TDHFParameters::guess_econv ( ) const

inline

References madness::QCCalculationParametersBase::get().

guess_excitation_operators()

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

inline

References madness::QCCalculationParametersBase::get().

guess_excitations()

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

inline

References madness::QCCalculationParametersBase::get().

guess_maxiter()

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

inline

References madness::QCCalculationParametersBase::get().

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 + ....

References madness::QCCalculationParametersBase::initialize().

Referenced by TDHFParameters(), and TDHFParameters().

irrep()

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

inline

References madness::QCCalculationParametersBase::get().

iterating_excitations()

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

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

kain_subspace()

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

inline

References madness::QCCalculationParametersBase::get().

maxiter()

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

inline

References madness::QCCalculationParametersBase::get().

nexcitations()

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

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

no_compute()

bool madness::TDHFParameters::no_compute ( ) const

inline

References restart().

plot()

bool madness::TDHFParameters::plot ( ) const

inline

References madness::QCCalculationParametersBase::get().

print_level()

int madness::TDHFParameters::print_level ( ) const

inline

References madness::QCCalculationParametersBase::get().

response_kernel()

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

inline

References madness::QCCalculationParametersBase::get().

restart()

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

inline

References madness::QCCalculationParametersBase::get().

Referenced by no_compute().

set_derived_values()

void madness::TDHFParameters::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

References dconv(), do_oep(), econv(), madness::QCCalculationParametersBase::get(), iterating_excitations(), nexcitations(), and madness::QCCalculationParametersBase::set_derived_value().

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

store_potential()

bool madness::TDHFParameters::store_potential ( ) const

inline

References madness::QCCalculationParametersBase::get().

thresh()

double madness::TDHFParameters::thresh ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by get_ccc_parameters().

triplet()

bool madness::TDHFParameters::triplet ( ) const

inline

References madness::QCCalculationParametersBase::get().

Member Data Documentation

tag

char const* madness::TDHFParameters::tag = "tdhf"

staticconstexpr

Referenced by TDHFParameters(), and get_tag().

---

The documentation for this struct was generated from the following files:

• TDHF.h
• TDHF.cc