sc::readmolecularhessian(3)
NAME
sc::ReadMolecularHessian - ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file.
SYNOPSIS
#include <hess.h> Inherits sc::MolecularHessian. Public Member Functions ReadMolecularHessian (const Ref< KeyVal > &) The ReadMolecularHessian KeyVal 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. RefSymmSCMatrix cartesian_hessian () Return the hessian in cartesian coordinates. Protected Attributes char * filename_
Detailed Description
ReadMolecularHessian is an implementation of MolecularHessian that
reads the hessian from a file.
Constructor & Destructor Documentation
- sc::ReadMolecularHessian::ReadMolecularHessian (const Ref< KeyVal > &)
- The ReadMolecularHessian KeyVal 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.
Member Function Documentation
- void sc::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.
Author
- Generated automatically by Doxygen for MPQC from the source code.