MADNESS
0.10.1
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#include <PNOParameters.h>
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PNOParameters () | |
PNOParameters (const QCCalculationParametersBase ¶m) | |
PNOParameters (World &world, const commandlineparser &parser, const Molecule &molecule, const std::string &TAG="pno") | |
PNOParameters (World &world, const commandlineparser &parser, const std::string &TAG="pno") | |
std::vector< int > | active_pairs_of_orbital () const |
PairType | adaptive_solver () const |
template<typename T > | |
T | assign_from_string (const std::string &string) const |
bool | canonicalize_pno () const |
int | chunk () const |
std::vector< std::pair< int, double > > | cispd () const |
double | dconv () const |
bool | debug () const |
bool | diagonal () const |
double | econv () const |
double | econv_macro () const |
double | econv_micro () const |
double | econv_pairs () const |
std::string | exchange () const |
std::string | exop () const |
bool | exop_trigo () const |
bool | f12 () const |
std::size_t | freeze () const |
std::vector< std::pair< int, int > > | freeze_pairs () const |
std::vector< int > | freeze_pairs_of_orbital () const |
GuessType | guesstype () const |
void | initialize_pno_parameters () |
bool | kain () const |
std::size_t | kain_subspace () const |
int | maxiter () const |
int | maxiter_macro () const |
int | maxiter_micro () const |
int | maxiter_t () const |
int | maxrank () const |
PairType | no_compute () const |
PairType | no_guess () const |
PairType | no_opt () const |
bool | no_opt_in_first_iteration () const |
double | op_thresh () const |
std::map< std::string, std::vector< int > > | partial_wave (const std::string &key="partial_wave") const |
std::string | predefined_guess () const |
std::vector< std::vector< double > > | protocol () const |
int | rank_increase () const |
PairType | restart () const |
bool | save_pnos () const |
void | set_derived_values (const Molecule &molecule) |
double | thresh () const |
double | tpno () const |
double | tpno_tight () 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 |
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References initialize_pno_parameters().
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References initialize_pno_parameters().
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Referenced by madness::PNO::freeze_insignificant_pairs().
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Referenced by madness::PNO::iterate_pairs(), and set_derived_values().
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References T().
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Referenced by madness::PNO::iterate_pairs_internal().
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Referenced by madness::PNO::iterate_pairs_internal(), and madness::PNO::update_pno().
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References energy.
Referenced by madness::PNO::solve(), and madness::PNO::solve_cispd().
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Referenced by madness::PNO::update_pno().
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Referenced by madness::PNO::initialize_pairs().
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References econv_micro().
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Referenced by madness::PNO::adaptive_solver().
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Referenced by madness::PNO::adaptive_solver(), econv(), and madness::PNO::iterate_pairs().
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Referenced by madness::PNO::adaptive_solver(), and madness::PNO::freeze_insignificant_pairs().
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Referenced by madness::F12Potentials::apply_regularized_potential().
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Referenced by madness::PNO::adaptive_solver(), and madness::PNO::guess_virtuals().
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Referenced by madness::PNO::grow_rank(), and madness::PNO::guess_virtuals().
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Referenced by madness::PNO::compute_cispd_f12_correction_gs(), madness::PNO::compute_cispd_fluctuation_matrix(), madness::PNO::compute_cispd_fluctuation_potential(), madness::PNO::compute_fluctuation_matrix(), madness::PNO::compute_fluctuation_potential(), madness::PNO::compute_V_aj_i(), madness::PNO::compute_Vreg_aj_i(), madness::PNO::energytype(), madness::PNO::solve(), madness::PNO::solve_cispd(), and madness::PNO::solve_mp2().
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Referenced by madness::F12Potentials::F12Potentials(), madness::PNO::PNO(), madness::PNO::freeze_insignificant_pairs(), madness::PNO::grow_rank(), madness::F12Potentials::initialize_active_mos(), madness::PNO::initialize_pairs(), madness::PNO::iterate_pairs_internal(), madness::PNO::nact(), madness::PNO::oit(), madness::F12Potentials::pit(), madness::F12Potentials::print_pair_energies(), set_derived_values(), and madness::PNO::solve_cispd().
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Referenced by madness::PNO::freeze_insignificant_pairs().
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Referenced by madness::PNO::freeze_insignificant_pairs().
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Referenced by madness::PNO::guess_virtuals(), madness::PNO::initialize_pairs(), and madness::PNO::iterate_pairs().
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Referenced by PNOParameters().
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Referenced by madness::PNO::t_solve().
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Referenced by madness::PNO::t_solve().
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References maxiter_micro().
Referenced by madness::PNO::iterate_pairs_internal().
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Referenced by madness::PNO::adaptive_solver().
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Referenced by madness::PNO::adaptive_solver(), madness::PNO::iterate_pairs(), and maxiter().
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Referenced by madness::PNO::t_solve().
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Referenced by madness::PNO::iterate_pairs_internal(), and madness::PNO::solve_cispd().
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Referenced by madness::PNO::initialize_pairs().
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Referenced by madness::PNO::iterate_pairs_internal().
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Referenced by madness::PNO::iterate_pairs_internal().
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Referenced by madness::F12Potentials::F12Potentials(), madness::PNO::PNO(), and madness::PNO::make_bsh_operators().
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References MADNESS_ASSERT, and transform().
Referenced by madness::F12Parameters::auxbas(), and madness::PNO::guess_virtuals().
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Referenced by madness::PNO::guess_virtuals().
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Referenced by madness::PNO::adaptive_solver().
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References adaptive_solver(), freeze(), molecule, madness::QCCalculationParametersBase::set_derived_value(), thresh(), and tpno().
Referenced by PNOParameters().
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Referenced by madness::PNO::compute_CIS_potentials(), madness::F12Potentials::compute_hylleraas_f12_energies(), madness::PNO::compute_V_aj_i(), madness::PNO::compute_Vreg_aj_i(), madness::PNO::freeze_insignificant_pairs(), madness::PNO::initialize_pairs(), madness::F12Parameters::set_derived_values(), set_derived_values(), madness::PNO::solve(), and madness::PNO::truncate_pairs().
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Referenced by madness::PNO::iterate_pairs_internal(), and set_derived_values().
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Referenced by madness::PNO::iterate_pairs_internal().