MADNESS
0.10.1
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#include <CalculationParameters.h>
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CalculationParameters () | |
ctor reading out the input file More... | |
CalculationParameters (const CalculationParameters &other)=default | |
CalculationParameters (World &world, const commandlineparser &parser) | |
std::string | ac_data () const |
std::string | algopt () const |
std::string | aobasis () const |
double | charge () const |
bool | converge_bsh_residual () const |
bool | converge_density () const |
bool | converge_each_energy () const |
bool | converge_total_energy () const |
double | dconv () const |
std::string | deriv () const |
bool | derivatives () const |
std::string | dft_deriv () const |
bool | dipole () const |
bool | do_localize () const |
bool | do_symmetry () const |
double | econv () const |
bool | ginitial_hessian () const |
int | gmaxiter () const |
bool | gopt () const |
double | gprec () const |
double | gtol () const |
double | gval () const |
bool | have_beta () const |
std::string | hfexalg () const |
int | k () const |
double | L () const |
double | lo () const |
int | loadbalparts () const |
std::string | localize_method () const |
bool | localize_pm () const |
int | maxiter () const |
double | maxrotn () const |
int | maxsub () const |
int | nalpha () const |
int | nbeta () const |
int | nmo_alpha () const |
int | nmo_beta () const |
bool | no_compute () const |
int | nopen () const |
int | nv_factor () const |
int | nvalpha () const |
int | nvbeta () const |
std::string | nwfile () const |
double | orbitalshift () const |
std::string | pcm_data () const |
Tensor< double > | plot_cell () const |
std::string | pointgroup () const |
std::string | prefix () const |
int | print_level () const |
std::vector< double > | protocol () const |
virtual void | read_input_and_commandline_options (World &world, const commandlineparser &parser, const std::string tag) |
bool | restart () const |
bool | restart_cphf () const |
bool | restartao () const |
bool | save () const |
void | set_derived_values (const Molecule &molecule, const AtomicBasisSet &aobasis, const commandlineparser &parser) |
bool | spin_restricted () const |
int | vnucextra () const |
std::string | xc () const |
Public Member Functions inherited from madness::QCCalculationParametersBase | |
bool | file_exists (World &world, std::string filename) const |
void | from_json (const json &j) |
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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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ctor reading out the input file
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Referenced by madness::Nemo::do_ac().
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Referenced by main().
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Referenced by madness::SCF::SCF(), madness::Znemo::Znemo(), set_derived_values(), and madness::MolecularEnergy::value().
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Referenced by madness::SCF::set_protocol().
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Referenced by main().
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Referenced by main().
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References pointgroup().
Referenced by set_derived_values().
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Referenced by madness::Coulomb< T, NDIM >::Coulomb(), madness::Znemo::Znemo(), madness::OEP::analyze(), madness::Znemo::analyze(), madness::Nemo::compute_all_cphf(), madness::Znemo::iterate(), madness::OEP::iterate(), madness::MolecularEnergy::output_calc_info_schema(), madness::Znemo::recompute_factors_and_potentials(), madness::OEP::selftest(), madness::OEP_Parameters::set_derived_values(), madness::Nemo::solve(), madness::SCF::solve(), madness::Znemo::test_landau_wave_function(), madness::Nemo::value(), madness::OEP::value(), and madness::Znemo::value().
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Referenced by main().
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Referenced by main().
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Referenced by main().
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Referenced by main().
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Referenced by main().
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References nbeta(), and spin_restricted().
Referenced by madness::Znemo::hcore_guess(), madness::Znemo::read_real_guess(), and madness::Znemo::read_restartaodata().
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Referenced by madness::SCF::apply_potential().
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Referenced by madness::Znemo::Znemo(), and madness::SCF::set_protocol().
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Referenced by madness::Coulomb< T, NDIM >::Coulomb(), madness::Znemo::Znemo(), madness::OEP::compute_and_print_final_energies(), madness::OEP::compute_exchange_potential(), madness::Znemo::compute_potentials(), madness::Znemo::compute_residuals(), madness::SCF::make_bsh_operators(), madness::Nemo::make_cphf_constant_term(), CalculationParameters::print_info(), madness::Znemo::recompute_factors_and_potentials(), CalculationParameters::serialize(), madness::Nemo::set_protocol(), madness::SCF::set_protocol(), and madness::Nemo::solve_cphf().
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Referenced by madness::SCF::initial_load_bal(), madness::SCF::loadbal(), main(), and madness::SCF::make_fock_matrix().
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Referenced by do_localize(), madness::SCF::load_mos(), localize_pm(), madness::SCF::save_mos(), set_derived_values(), and madness::SCF::solve().
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References localize_method().
Referenced by madness::SCF::group_orbital_sets().
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Referenced by madness::Znemo::do_step_restriction(), and madness::SCF::do_step_restriction().
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Referenced by madness::Znemo::iterate(), madness::OEP::iterate(), and madness::SCF::update_subspace().
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Referenced by madness::OEP::compute_slater_potential(), madness::Znemo::custom_guess(), madness::SCF::diag_fock_matrix(), madness::SCF::do_plots(), madness::Znemo::get_initial_orbitals(), madness::SCF::initial_guess(), madness::Znemo::read_complex_guess(), madness::Znemo::read_explicit_guess_functions(), madness::Znemo::read_real_guess(), madness::SCF::restart_aos(), set_derived_values(), madness::SCF::update_subspace(), and madness::MolecularEnergy::value().
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Referenced by madness::XCOperator< T, NDIM >::XCOperator(), madness::OEP::compute_slater_potential(), madness::Znemo::custom_guess(), madness::SCF::derivatives(), madness::SCF::do_plots(), madness::Znemo::get_initial_orbitals(), have_beta(), madness::Znemo::have_beta(), madness::SCF::initial_guess(), madness::SCF::loadbal(), main(), madness::SCF::project(), madness::Znemo::read_complex_guess(), madness::Znemo::read_explicit_guess_functions(), madness::Znemo::read_real_guess(), madness::SCF::restart_aos(), set_derived_values(), madness::SCF::solve(), madness::SCF::update_subspace(), and madness::MolecularEnergy::value().
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Referenced by madness::Nemo::value(), and madness::MolecularEnergy::value().
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Referenced by set_derived_values().
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Referenced by madness::MolecularEnergy::value().
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Referenced by set_derived_values().
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Referenced by set_derived_values().
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Referenced by madness::Nemo::solve().
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Referenced by madness::Nemo::Nemo(), madness::Nemo::do_pcm(), madness::SCF::solve(), and madness::MolecularEnergy::value().
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Referenced by madness::SCF::do_plots().
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Referenced by madness::Nemo::Nemo(), do_symmetry(), and madness::OEP::save_restartdata().
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Referenced by madness::SCF::SCF(), madness::Znemo::analyze(), madness::SCF::apply_potential(), madness::Nemo::compute_all_cphf(), madness::Nemo::compute_energy_regularized(), madness::Nemo::compute_nemo_potentials(), madness::SCF::compute_residual(), madness::SCF::derivatives(), madness::SCF::dipole(), madness::SCF::do_step_restriction(), madness::SCF::group_orbital_sets(), madness::Nemo::hessian(), madness::SCF::initial_guess(), madness::OEP::iterate(), main(), madness::SCF::make_bsh_operators(), madness::SCF::orthonormalize(), madness::Nemo::set_protocol(), madness::SCF::set_protocol(), madness::Nemo::solve(), madness::SCF::solve(), madness::SCF::update_subspace(), and madness::Nemo::value().
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Referenced by main(), and madness::MolecularEnergy::value().
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Referenced by madness::SCF::initial_guess(), madness::Nemo::value(), and madness::MolecularEnergy::value().
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Referenced by madness::Nemo::compute_all_cphf().
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Referenced by madness::MolecularEnergy::value().
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Referenced by madness::Nemo::solve(), and madness::MolecularEnergy::value().
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References aobasis(), madness::commandlineparser::base_name(), charge(), do_localize(), do_symmetry(), e(), madness::error(), localize_method(), molecule, nalpha(), nbeta(), nmo_alpha(), nmo_beta(), nopen(), nvalpha(), nvbeta(), nwfile(), prefix(), madness::commandlineparser::remove_extension(), madness::QCCalculationParametersBase::set_derived_value(), and madness::commandlineparser::value().
Referenced by madness::SCF::SCF(), madness::Znemo::Znemo(), and main().
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Referenced by madness::SCF::SCF(), madness::XCOperator< T, NDIM >::XCOperator(), madness::Znemo::compute_energy(), madness::Znemo::compute_nemo_density(), madness::Znemo::compute_nemo_spin_density(), madness::SCF::derivatives(), madness::SCF::do_plots(), madness::MolecularEnergy::energy_and_gradient(), madness::Nemo::get_coulomb_potential(), madness::MolecularEnergy::gradient(), have_beta(), madness::Znemo::have_beta(), madness::SCF::initial_guess(), madness::SCF::load_mos(), madness::SCF::loadbal(), main(), madness::Nemo::make_fock_operator(), madness::SCF::project(), madness::SCF::restart_aos(), madness::SCF::save_mos(), madness::SCF::solve(), madness::Nemo::solve_cphf(), madness::SCF::update_subspace(), and madness::MolecularEnergy::value().
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Referenced by madness::SCF::initial_guess(), madness::SCF::initial_load_bal(), and madness::SCF::loadbal().
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