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
OEAM1Options(arg2: OEAM1Options) -> OEAM1Options

Default and copy constructors.

GetMaxScfIter

GetMaxScfIter() -> int

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

GetNumericGradDelta

GetNumericGradDelta() -> float

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

GetSCFTolerance

GetSCFTolerance() -> float

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

GetSemiMethod

GetSemiMethod() -> int

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

SetMaxScfIter

SetMaxScfIter(value: int) -> bool

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

SetNumericGradDelta

SetNumericGradDelta(value: float) -> bool

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

SetSCFTolerance

SetSCFTolerance(value: float) -> bool

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

SetSemiMethod

SetSemiMethod(value: int) -> bool

Sets the semi-empirical method to be used for the calculations. The default is OEMethodType_AM1. Alternatives are defined in the OEMethodType namespace.