OEAM1Options

class OEAM1Options : public OESystem::OEOptions

This class provides an interface to setup options required for OEAM1 calculations.

The OEAM1Options class defines the following public methods:

• GetMaxScfIter

• GetNumericGradDelta

• GetSCFTolerance

• GetSemiMethod

• SetMaxScfIter

• SetNumericGradDelta

• SetSCFTolerance

• SetSemiMethod

Constructors

OEAM1Options()
OEAM1Options(const OEAM1Options&)

Default and copy constructors.

operator=

OEAM1Options &operator=(const OEAM1Options &)

GetMaxScfIter

unsigned int GetMaxScfIter() const

Gets the maximum number of self-consistent field iterations to be used.

GetNumericGradDelta

double GetNumericGradDelta() const

Gets the current value of the numerical gradients delta to be used for gradients calculation.

GetSCFTolerance

double GetSCFTolerance() const

Gets the current value of the self-consistent field calculation tolerance.

GetSemiMethod

unsigned int GetSemiMethod() const

Gets the current value of the semi-empirical method to be used.

SetMaxScfIter

bool SetMaxScfIter(const unsigned int)

Sets the maximum number of self-consistent field iterations to be used.

SetNumericGradDelta

bool SetNumericGradDelta(const double)

Sets the value of the numerical gradients delta to be used for gradients calculation.

SetSCFTolerance

bool SetSCFTolerance(const double)

Sets the value of the self-consistent field calculation tolerance.

SetSemiMethod

bool SetSemiMethod(const unsigned int)

Sets the semi-empirical method to be used for the calculations. The default is OEMethodType.AM1. Alternatives are defined in the OEMethodType namespace.