.TH "sc::MolecularHessian" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::MolecularHessian \- \fBMolecularHessian\fP is an abstract class that computes a molecule's second derivatives of the energy with respect to changes in the nuclear coordinates\&.  

.SH SYNOPSIS
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\fC#include <hess\&.h>\fP
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Inherits \fBsc::SavableState\fP\&.
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Inherited by \fBsc::DiagMolecularHessian\fP, \fBsc::FinDispMolecularHessian\fP, \fBsc::GuessMolecularHessian\fP, and \fBsc::ReadMolecularHessian\fP\&.
.SS "Public Member Functions"

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.RI "\fBMolecularHessian\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
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.RI "The \fBMolecularHessian\fP \fBKeyVal\fP constructor is used to generate a \fBMolecularHessian\fP derivative object from the input\&. "
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.RI "\fBMolecularHessian\fP (\fBStateIn\fP &)"
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.RI "void \fBsave_data_state\fP (\fBStateOut\fP &)"
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.RI "Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. "
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.RI "\fBRefSCDimension\fP \fBd3natom\fP ()"
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.RI "\fBRef\fP< \fBSCMatrixKit\fP > \fBmatrixkit\fP () const"
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.RI "virtual \fBRefSymmSCMatrix\fP \fBcartesian_hessian\fP ()=0"
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.RI "Return the cartesian hessian\&. "
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.RI "virtual void \fBset_energy\fP (const \fBRef\fP< \fBMolecularEnergy\fP > &\fBenergy\fP)"
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.RI "Some \fBMolecularHessian\fP specializations require a molecular energy object\&. "
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.RI "virtual \fBMolecularEnergy\fP * \fBenergy\fP () const"
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.RI "This returns a \fBMolecularEnergy\fP object, if used by this specialization\&. "
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.SS "Static Public Member Functions"

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.RI "static \fBRefSCMatrix\fP \fBcartesian_to_symmetry\fP (const \fBRef\fP< \fBMolecule\fP > &m, \fBRef\fP< \fBPointGroup\fP > pg=0, \fBRef\fP< \fBSCMatrixKit\fP > kit=0)"
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.RI "Find transformation matrix from cartesian to symmetry coordinates\&. "
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.RI "static void \fBwrite_cartesian_hessian\fP (const char *filename, const \fBRef\fP< \fBMolecule\fP > &m, const \fBRefSymmSCMatrix\fP &hess)"
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.RI "Write the hessian in a simple text format\&. "
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.RI "static void \fBread_cartesian_hessian\fP (const char *filename, const \fBRef\fP< \fBMolecule\fP > &m, const \fBRefSymmSCMatrix\fP &hess)"
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.RI "Read the hessian from a simple text format\&. "
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.SS "Protected Attributes"

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.RI "\fBRef\fP< \fBMolecule\fP > \fBmol_\fP"
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.RI "\fBRefSCDimension\fP \fBd3natom_\fP"
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.RI "\fBRef\fP< \fBSCMatrixKit\fP > \fBmatrixkit_\fP"
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
\fBMolecularHessian\fP is an abstract class that computes a molecule's second derivatives of the energy with respect to changes in the nuclear coordinates\&. 
.SH "Constructor & Destructor Documentation"
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.SS "sc::MolecularHessian::MolecularHessian (const \fBRef\fP< \fBKeyVal\fP > &)"

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The \fBMolecularHessian\fP \fBKeyVal\fP constructor is used to generate a \fBMolecularHessian\fP derivative object from the input\&. It reads the keywords below\&.
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KeywordTypeDefaultDescription \fCmolecule\fP\fBMolecule\fPnoneThe \fBMolecule\fP object\&. 
.SH "Member Function Documentation"
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.SS "virtual \fBMolecularEnergy\fP* sc::MolecularHessian::energy () const\fC [virtual]\fP"

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This returns a \fBMolecularEnergy\fP object, if used by this specialization\&. Otherwise null is returned\&. 
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Reimplemented in \fBsc::FinDispMolecularHessian\fP\&.
.SS "void sc::MolecularHessian::save_data_state (\fBStateOut\fP &)\fC [virtual]\fP"

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Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. This must be implemented by the derived class if the class has data\&. 
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Reimplemented from \fBsc::SavableState\fP\&.
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Reimplemented in \fBsc::DiagMolecularHessian\fP, \fBsc::GuessMolecularHessian\fP, and \fBsc::ReadMolecularHessian\fP\&.
.SS "virtual void sc::MolecularHessian::set_energy (const \fBRef\fP< \fBMolecularEnergy\fP > & energy)\fC [virtual]\fP"

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Some \fBMolecularHessian\fP specializations require a molecular energy object\&. The default implementations of this ignores the argument\&. 
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Reimplemented in \fBsc::FinDispMolecularHessian\fP\&.

.SH "Author"
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Generated automatically by Doxygen for MPQC from the source code\&.