MADNESS  0.10.1
Public Member Functions | List of all members
madness::TDHF::TDHFParameters Struct Reference

the TDHF parameter class More...

#include <TDHF.h>

Inheritance diagram for madness::TDHF::TDHFParameters:
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Collaboration diagram for madness::TDHF::TDHFParameters:
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Public Member Functions

 TDHFParameters ()
 
 TDHFParameters (const TDHFParameters &other)=default
 
 TDHFParameters (World &world, const commandlineparser &parser)
 todo: read_from_file compatible with dist. memory computation More...
 
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 More...
 
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 More...
 
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
 
QCParameterget_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 More...
 
std::string print_to_string (bool non_defaults_only=false) const
 
virtual void read_internal (World &world, std::string &filecontents, std::string tag)
 read the stream, starting from tag More...
 
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
 
void to_json (json &j) const
 

Additional Inherited Members

- 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, QCParameterParameterContainerT
 
- Protected Member Functions inherited from madness::QCCalculationParametersBase
 QCCalculationParametersBase ()
 ctor for testing More...
 
 QCCalculationParametersBase (const QCCalculationParametersBase &other)
 copy ctor More...
 
virtual ~QCCalculationParametersBase ()
 destructor More...
 
const QCParameterget_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 T >
bool try_setting_user_defined_value (const std::string &key, const std::string &val)
 
- 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::TDHF::TDHFParameters::TDHFParameters ( )
inline

References initialize_all().

◆ TDHFParameters() [2/3]

madness::TDHF::TDHFParameters::TDHFParameters ( const TDHFParameters other)
default

◆ TDHFParameters() [3/3]

madness::TDHF::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 madness::TDHF::world.

Member Function Documentation

◆ damping_width()

double madness::TDHF::TDHFParameters::damping_width ( ) const
inline

◆ dconv()

double madness::TDHF::TDHFParameters::dconv ( ) const
inline

◆ debug()

bool madness::TDHF::TDHFParameters::debug ( ) const
inline

◆ do_oep()

bool madness::TDHF::TDHFParameters::do_oep ( ) const
inline

◆ econv()

double madness::TDHF::TDHFParameters::econv ( ) const
inline

◆ excitations()

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

◆ exops()

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

◆ freeze()

long madness::TDHF::TDHFParameters::freeze ( ) const
inline

◆ get_ccc_parameters()

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

◆ guess_cm()

double madness::TDHF::TDHFParameters::guess_cm ( ) const
inline

◆ guess_dconv()

double madness::TDHF::TDHFParameters::guess_dconv ( ) const
inline

◆ guess_diag()

bool madness::TDHF::TDHFParameters::guess_diag ( ) const
inline

◆ guess_econv()

double madness::TDHF::TDHFParameters::guess_econv ( ) const
inline

◆ guess_excitation_operators()

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

◆ guess_excitations()

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

◆ guess_maxiter()

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

◆ initialize_all()

void madness::TDHF::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().

◆ irrep()

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

◆ iterating_excitations()

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

◆ kain_subspace()

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

◆ maxiter()

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

◆ nexcitations()

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

◆ no_compute()

bool madness::TDHF::TDHFParameters::no_compute ( ) const
inline

References restart().

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

◆ plot()

bool madness::TDHF::TDHFParameters::plot ( ) const
inline

◆ print_level()

int madness::TDHF::TDHFParameters::print_level ( ) const
inline

◆ response_kernel()

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

◆ restart()

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

◆ set_derived_values()

void madness::TDHF::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(), iterating_excitations(), nexcitations(), and madness::QCCalculationParametersBase::set_derived_value().

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

◆ store_potential()

bool madness::TDHF::TDHFParameters::store_potential ( ) const
inline

◆ thresh()

double madness::TDHF::TDHFParameters::thresh ( ) const
inline

◆ triplet()

bool madness::TDHF::TDHFParameters::triplet ( ) const
inline

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