GSP
Quick Navigator

Search Site

Unix VPS
A - Starter
B - Basic
C - Preferred
D - Commercial
MPS - Dedicated
Previous VPSs
* Sign Up! *

Support
Contact Us
Online Help
Handbooks
Domain Status
Man Pages

FAQ
Virtual Servers
Pricing
Billing
Technical

Network
Facilities
Connectivity
Topology Map

Miscellaneous
Server Agreement
Year 2038
Credits
 

USA Flag

 

 

Man Pages
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.

Generated automatically by Doxygen for MPQC from the source code.
Tue Jun 7 2022 Version 2.3.1

Search for    or go to Top of page |  Section 3 |  Main Index

Powered by GSP Visit the GSP FreeBSD Man Page Interface.
Output converted with ManDoc.