| 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.
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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| Sun Oct 4 2020 | Version 2.3.1 |