OESzybkiOptOptions¶

class OESzybkiOptOptions


This class represents optimization related options for szybki.

Constructors¶

OESzybkiOptOptions()
OESzybkiOptOptions(const OESzybkiOptOptions &)


Default and copy constructors.

operator=¶

OESzybkiOptOptions &operator=(const OESzybkiOptOptions &)


GetCalculateFrozenTerms¶

bool GetCalculateFrozenTerms() const


Returns the state of the calculate frozen terms flag. If true, OESzybki will include the constant energy terms in the final optimized energy.

double GetGradTolerance() const


Returns the optimizer gradient convergence criterion defined as RMS gradient in kcal/(mol Å).

GetMaxIter¶

unsigned int GetMaxIter() const


Returns the value of maximum number of optimizer iterations.

GetOptimizerType¶

unsigned int GetOptimizerType() const


Returns the optimiser type to be used, as as unsigned int from the OEOptType namespace.

SetCalculateFrozenTerms¶

void SetCalculateFrozenTerms(const bool)


Allows the omission of the energy calculation of the fixed terms at the end of the optimization. This situation occurs when adaptors are used. By default constant energy terms are calculated for the optimized structure and added to the total energy.

void SetGradTolerance(const double)


Sets the optimizer gradient convergence criterion defined as RMS gradient in kcal/(mol Å). If not set by the user a 0.1 value threshold for gradient norm $$\sqrt{\sum_i {g_ig_i} }$$, will be used as termination criteria for all optimization types but Newton-Raphson. In the case of the latter the default gradient tolerance is RMS gradient of 1e-5 kcal/(mol Å).

SetMaxIter¶

void SetMaxIter(const unsigned int)


Sets the value of maximum number of optimizer iterations. The default value is set to 1000.

SetOptimizerType¶

bool SetOptimizerType(const unsigned int)


Selects the type of the optimization which will be used for optimization. The available values are defined in the OEOptType namespace. Method returns false when the invalid selection is chosen, true otherwise.