MADNESS 0.10.1
Public Member Functions | Public Attributes | List of all members
madness::MP2::Parameters Struct Reference

POD for MP2 keywords. More...

Inheritance diagram for madness::MP2::Parameters:
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Collaboration diagram for madness::MP2::Parameters:
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Public Member Functions

 Parameters ()
 
 Parameters (World &world, const commandlineparser &parser)
 ctor reading out the input file
 
void check_input (const std::shared_ptr< HartreeFock > hf) const
 check the user input
 
double dconv () const
 convenience function
 
bool do_oep () const
 convenience function
 
double econv () const
 convenience function
 
int freeze () const
 convenience function
 
int i () const
 convenience function
 
int j () const
 convenience function
 
int maxiter () const
 convenience function
 
int maxsub () const
 convenience function
 
int no_compute () const
 convenience function
 
void read_and_set_derived_values (World &world, const commandlineparser &parser)
 
int restart () const
 convenience function
 
double thresh () 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
 
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
 
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
 

Public Attributes

bool do_oep1 = false
 use OEP orbitals
 

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
 
 QCCalculationParametersBase (const QCCalculationParametersBase &other)
 copy ctor
 
virtual ~QCCalculationParametersBase ()
 destructor
 
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

POD for MP2 keywords.

Constructor & Destructor Documentation

◆ Parameters() [1/2]

madness::MP2::Parameters::Parameters ( )
inline

the map with initial values

◆ Parameters() [2/2]

madness::MP2::Parameters::Parameters ( World world,
const commandlineparser parser 
)
inline

Member Function Documentation

◆ check_input()

void madness::MP2::Parameters::check_input ( const std::shared_ptr< HartreeFock hf) const
inline

check the user input

References freeze(), madness::MP2::hf, i(), j(), MADNESS_EXCEPTION, and thresh().

Referenced by madness::MP2::MP2().

◆ dconv()

double madness::MP2::Parameters::dconv ( ) const
inline

convenience function

Referenced by madness::MP2::value().

◆ do_oep()

bool madness::MP2::Parameters::do_oep ( ) const
inline

convenience function

References do_oep1.

Referenced by madness::MP2::guess_mp1_3(), and madness::MP2::multiply_with_0th_order_Hamiltonian().

◆ econv()

double madness::MP2::Parameters::econv ( ) const
inline

convenience function

Referenced by madness::MP2::value().

◆ freeze()

int madness::MP2::Parameters::freeze ( ) const
inline

◆ i()

int madness::MP2::Parameters::i ( ) const
inline

convenience function

Referenced by check_input(), and madness::MP2::value().

◆ j()

int madness::MP2::Parameters::j ( ) const
inline

convenience function

Referenced by check_input(), and madness::MP2::value().

◆ maxiter()

int madness::MP2::Parameters::maxiter ( ) const
inline

◆ maxsub()

int madness::MP2::Parameters::maxsub ( ) const
inline

convenience function

Referenced by madness::MP2::solve_residual_equations().

◆ no_compute()

int madness::MP2::Parameters::no_compute ( ) const
inline

convenience function

Referenced by madness::MP2::solve_residual_equations(), and madness::MP2::value().

◆ read_and_set_derived_values()

void madness::MP2::Parameters::read_and_set_derived_values ( World world,
const commandlineparser parser 
)
inline

◆ restart()

int madness::MP2::Parameters::restart ( ) const
inline

convenience function

Referenced by madness::MP2::MP2(), and madness::MP2::make_pair().

◆ thresh()

double madness::MP2::Parameters::thresh ( ) const
inline

Referenced by madness::MP2::MP2(), and check_input().

Member Data Documentation

◆ do_oep1

bool madness::MP2::Parameters::do_oep1 = false

use OEP orbitals

Referenced by do_oep().


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