sc::ReadMolecularHessian - ReadMolecularHessian is an implementation of MolecularHessian that reads the
Contents
Constructor & Destructor Documentation
sc::ReadMolecularHessian::ReadMolecularHessian(constRef<KeyVal>&)
The ReadMolecularHessianKeyVal constructor is used to generate a ReadMolecularHessian object from the
input. It reads the keywords below.
KeywordTypeDefaultDescription filenamestringbasename .hessThe name of the file from which the hessian is
read.
Detailed Description
ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file.
Member Function Documentation
voidsc::ReadMolecularHessian::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.
Name
sc::ReadMolecularHessian - ReadMolecularHessian is an implementation of MolecularHessian that reads the
hessian from a file.
Synopsis
#include <hess.h>
Inherits sc::MolecularHessian.
PublicMemberFunctionsReadMolecularHessian (const Ref< KeyVal > &)
The ReadMolecularHessianKeyVal constructor is used to generate a ReadMolecularHessian object from
the input.
ReadMolecularHessian (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.
RefSymmSCMatrixcartesian_hessian ()
Return the hessian in cartesian coordinates.
ProtectedAttributes
char * filename_AdditionalInheritedMembers