sc::ReadMolecularHessian(3) MPQC 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_ Additional Inherited Members 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. Version 2.3.1 Fri Feb 19 2016 sc::ReadMolecularHessian(3)[top]
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