Public Member Functions¶

DiagMolecularHessian (const Ref< KeyVal > &)
The DiagMolecularHessian KeyVal constructor is used to generate a DiagMolecularHessian object from the input. DiagMolecularHessian (StateIn &)
void save_data_state (StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. RefSymmSCMatrix cartesian_hessian ()
Return the hessian in cartesian coordinates.

Protected Attributes¶

double diag_

Additional Inherited Members¶

sc::DiagMolecularHessian::DiagMolecularHessian (const Ref< KeyVal > &)¶

The DiagMolecularHessian KeyVal constructor is used to generate a DiagMolecularHessian object from the input. It reads the keywords below.

KeywordTypeDefaultDescription diagdouble1.0Specifies the diagonal elements of the hessian.

void sc::DiagMolecularHessian::save_data_state (StateOut &) [virtual]¶

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.

Reimplemented from sc::MolecularHessian.