| sc::ReadMolecularHessian(3) | MPQC | sc::ReadMolecularHessian(3) |
sc::ReadMolecularHessian - ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file.
#include <hess.h>
Inherits sc::MolecularHessian.
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.
char * filename_
ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file.
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.
Return the hessian in cartesian coordinates.
Implements sc::MolecularHessian.
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.
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| Fri Dec 2 2022 | Version 2.3.1 |