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| TDHFParameters () |
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| TDHFParameters (const TDHFParameters &other)=default |
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| TDHFParameters (World &world, const commandlineparser &parser) |
| todo: read_from_file compatible with dist. memory computation
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double | damping_width () const |
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double | dconv () const |
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bool | debug () const |
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bool | do_oep () const |
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double | econv () const |
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std::vector< size_t > | excitations () const |
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std::vector< std::string > | exops () const |
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long | freeze () const |
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CCConvolutionOperator< double, 3 >::Parameters | get_ccc_parameters (const double lo) const |
| make parameters for convolution operator
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double | guess_cm () const |
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double | guess_dconv () const |
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bool | guess_diag () const |
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double | guess_econv () const |
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std::string | guess_excitation_operators () const |
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std::size_t | guess_excitations () const |
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std::size_t | guess_maxiter () const |
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void | initialize_all () |
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std::string | irrep () const |
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std::size_t | iterating_excitations () const |
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std::size_t | kain_subspace () const |
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std::size_t | maxiter () const |
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std::size_t | nexcitations () const |
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bool | no_compute () const |
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bool | plot () const |
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int | print_level () const |
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std::string | response_kernel () const |
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std::string | restart () const |
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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
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bool | store_potential () const |
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double | thresh () const |
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bool | triplet () 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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template<typename... Types> |
void | qcparameter_to_json (json &j, const std::pair< std::string, QCParameter > &p, const std::tuple< Types... > &) const |
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template<typename Tuple > |
void | qcparameter_to_json_from_tuple (json &j, const std::pair< std::string, QCParameter > &p, const Tuple &) 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 |
| convert all parameters to a json object
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void | to_json (json &j) const |
| convert all parameters to a json object
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json | to_json_if_precedence (const std::string &precedence) const |
| convert all parameters to a json object, but only those with a given precedence
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template<typename... Types> |
bool | try_set_from_json (QCParameter ¶meter, const nlohmann::json &value) |
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using | all_parameter_types = std::tuple< double, int, unsigned int, long, std::size_t, bool, std::string, std::vector< double >, std::vector< int >, std::vector< std::size_t >, std::vector< std::string >, std::pair< std::string, double > > |
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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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virtual void | read_input_and_commandline_options (World &world, const commandlineparser &parser, const std::string tag) |
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template<typename Tuple > |
bool | try_setting_any (const std::string &key, const std::string &value) |
| helper function for try_setting_user_defined_value
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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
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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
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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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void madness::TDHFParameters::initialize_all |
( |
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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(), and TDHFParameters().