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| ResponseParameters () |
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| ResponseParameters (const ResponseParameters &other)=default |
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std::string | archive () const |
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std::string | calc_type () const |
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std::string | d2_types () const |
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double | dconv () const |
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bool | dipole () const |
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double | econv () const |
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bool | excited_state () const |
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bool | first_order () const |
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bool | first_run () const |
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size_t | guess_max_iter () const |
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bool | guess_xyz () const |
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int | k () const |
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bool | kain () const |
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double | L () const |
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size_t | larger_subspace () const |
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double | lo () const |
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int | loadbalparts () const |
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std::string | local () const |
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std::string | localize () const |
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size_t | maxiter () const |
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size_t | maxsub () const |
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bool | nuclear () const |
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size_t | num_orbitals () const |
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size_t | num_states () const |
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bool | nwchem () const |
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std::string | nwchem_dir () const |
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double | omega () const |
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bool | plot () const |
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bool | plot_all_orbitals () const |
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bool | plot_initial () const |
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double | plot_l () const |
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size_t | plot_pts () const |
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int | print_level () const |
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bool | property () const |
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std::vector< double > | protocol () const |
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bool | random () const |
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virtual void | read_input_and_commandline_options (World &world, const commandlineparser &parser, const std::string tag) |
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bool | restart () const |
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std::string | restart_file () const |
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bool | save () const |
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std::string | save_file () const |
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bool | second_order () const |
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void | set_derived_values (World &world, Molecule molecule) |
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void | set_ground_state_calculation_data (GroundStateCalculation g_params) |
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bool | spinrestricted () const |
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bool | store_potential () const |
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bool | tda () const |
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bool | third_order () const |
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std::string | xc () const |
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bool | file_exists (World &world, std::string filename) const |
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void | from_json (const json &j) |
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template<typename T > |
T | get (const std::string key) const |
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ParameterContainerT | get_all_parameters () const |
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QCParameter & | get_parameter (const std::string key) |
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hashT | hash () const |
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bool | is_user_defined (std::string key) const |
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bool | operator== (const QCCalculationParametersBase &other) const |
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bool | parameter_exists (const std::string &key) const |
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void | print (const std::string header="", const std::string footer="") const |
| print all parameters
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std::string | print_to_string (bool non_defaults_only=false) const |
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virtual void | read_internal (World &world, std::string &filecontents, std::string tag) |
| read the stream, starting from tag
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template<typename Archive > |
void | serialize (Archive &ar) |
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template<typename T > |
void | set_derived_value (const std::string &key, const T &value) |
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template<typename T > |
void | set_user_defined_value (const std::string &key, const T &value) |
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json | to_json () const |
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void | to_json (json &j) const |
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static std::string | add_quotes (const std::string arg) |
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template<typename T > |
static bool | check_type (const std::string key, const QCParameter ¶meter) |
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template<typename T > |
static bool | check_type_silent (const QCParameter ¶meter) |
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template<typename T > |
static std::enable_if<!std::is_same< T, bool >::value, T >::type | fromstring (const std::string &arg) |
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template<typename T > |
static std::enable_if< std::is_same< T, bool >::value, T >::type | fromstring (const std::string &arg) |
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template<typename T > |
static std::enable_if< std::is_floating_point< T >::value, void >::type | overwrite_if_inf (std::string &str, const T &arg) |
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template<typename T > |
static std::enable_if<!std::is_floating_point< T >::value, void >::type | overwrite_if_inf (std::string &str, const T &arg) |
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template<typename T > |
static std::enable_if< std::is_same< T, std::string >::value, T >::type | read_quotes (std::stringstream &ssvalue) |
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template<typename T > |
static std::enable_if<!std::is_same< T, std::string >::value, T >::type | read_quotes (std::stringstream &ssvalue) |
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static std::string | tostring (const bool &arg) |
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template<typename T > |
static std::string | tostring (const T &arg) |
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static std::string | trim_blanks (const std::string arg) |
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static std::string | trim_quotes (const std::string arg) |
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typedef std::map< std::string, QCParameter > | ParameterContainerT |
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| QCCalculationParametersBase () |
| ctor for testing
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| QCCalculationParametersBase (const QCCalculationParametersBase &other) |
| copy ctor
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virtual | ~QCCalculationParametersBase () |
| destructor
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const QCParameter & | get_parameter (const std::string key) const |
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template<typename T > |
void | initialize (const std::string &key, const T &value, const std::string comment="", const std::vector< T > allowed_values={}) |
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template<typename T > |
bool | try_setting_user_defined_value (const std::string &key, const std::string &val) |
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bool | ignore_unknown_keys =true |
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bool | ignore_unknown_keys_silently =false |
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ParameterContainerT | parameters |
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bool | print_debug =false |
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bool | throw_if_datagroup_not_found =true |
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