sc_ReadMolecularHessian3
Readmolecularhessian is an implementation of molecularhessian that reads the hessian from a file.
Usage
Inherits sc::MolecularHessian.
Public Member Functions
ReadMolecularHessian (const
Ref<
KeyVal
>
&)
void save_data_state
(StateOut
&)
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
RefSymmSCMatrix sc::ReadMolecularHessian::cartesian_hessian () [virtual]
Return the hessian in cartesian coordinates.
Implements sc::MolecularHessian.
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.
History
- Debian 12 (Bookworm): the text shown here
- Debian 11 (Bullseye)
- Debian 6.0 (Squeeze)
- Debian 5.0 (Lenny)
- Debian 4.0 (Etch)