#include <zcis.h>
Inheritance diagram for madness::Complex_CIS_Parameters:
Collaboration diagram for madness::Complex_CIS_Parameters:
Public Member Functions | |
| Complex_CIS_Parameters () | |
| Complex_CIS_Parameters (World &world, const commandlineparser &parser) | |
| ctor reading out the input file More... | |
| double | dconv () const |
| std::vector< std::string > | exops () const |
| int | freeze () const |
| std::string | guess_excitation_operators () const |
| int | guess_excitations () const |
| int | guess_maxiter () const |
| int | maxiter () const |
| double | omega () const |
| int | printlevel () const |
| bool | swap_ab () const |
| 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 |
| 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 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 ¶meter) |
| template<typename T > | |
| static bool | check_type_silent (const QCParameter ¶meter) |
| 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 More... | |
| QCCalculationParametersBase (const QCCalculationParametersBase &other) | |
| copy ctor More... | |
| virtual | ~QCCalculationParametersBase () |
| destructor More... | |
| 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 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 |
Constructor & Destructor Documentation
◆ Complex_CIS_Parameters() [1/2]
|
inline |
ctor reading out the input file
References madness::QCCalculationParametersBase::read_input_and_commandline_options().
◆ Complex_CIS_Parameters() [2/2]
|
inline |
the parameters with the enum key, the constructor taking the input file key and a default value
Member Function Documentation
◆ dconv()
|
inline |
Referenced by madness::Zcis::compute_potentials(), and madness::Zcis::iterate().
◆ exops()
|
inline |
◆ freeze()
|
inline |
◆ guess_excitation_operators()
|
inline |
Referenced by madness::Zcis::make_guess().
◆ guess_excitations()
|
inline |
◆ guess_maxiter()
|
inline |
Referenced by madness::Zcis::iterate().
◆ maxiter()
|
inline |
Referenced by madness::Zcis::iterate().
◆ omega()
|
inline |
Referenced by madness::Zcis::iterate().
◆ printlevel()
|
inline |
Referenced by madness::Zcis::iterate().
◆ swap_ab()
|
inline |
Referenced by madness::Zcis::value().
◆ thresh()
|
inline |
Referenced by madness::Zcis::compute_residuals(), and madness::Zcis::make_guess().
The documentation for this class was generated from the following file:
