|
| TestCalculationParameters (const CalculationParameters &cp) |
|
CalculationParameters | copy_and_replace_key_in_parameters (const CalculationParameters &ref_parameters, const std::string &key, int index) const |
|
template<typename T > |
void | extend_parameters (const std::string &key, std::vector< T > values) |
|
std::size_t | get_parameter_range (const std::string &key) const |
|
std::vector< CalculationParameters > | make_all_parameter_doubles () const |
|
std::vector< CalculationParameters > | make_all_parameter_singles () const |
|
std::vector< CalculationParameters > | make_all_parameters_for_one_key (const std::string &key) const |
|
std::vector< CalculationParameters > | make_all_parameters_for_two_keys (const std::string &key1, const std::string &key2) const |
|
| CalculationParameters () |
| ctor reading out the input file
|
|
| 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 |
|
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
|
|
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
|
|
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 |
|
|
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) |
|
typedef std::map< std::string, QCParameter > | ParameterContainerT |
|
| QCCalculationParametersBase () |
| ctor for testing
|
|
| QCCalculationParametersBase (const QCCalculationParametersBase &other) |
| copy ctor
|
|
virtual | ~QCCalculationParametersBase () |
| destructor
|
|
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={}) |
|
template<typename T > |
bool | try_setting_user_defined_value (const std::string &key, const std::string &val) |
|
bool | ignore_unknown_keys =true |
|
bool | ignore_unknown_keys_silently =false |
|
ParameterContainerT | parameters |
|
bool | print_debug =false |
|
bool | throw_if_datagroup_not_found =true |
|
helper class to set up a vector of possible values for a given key
derived from the CalculationParameters class; parameters member variable is kept constant, the variations are kept in the parameter_variations variable.