.TH "sc::MolecularFrequencies" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::MolecularFrequencies \- The \fBMolecularFrequencies\fP class is used to compute the molecular frequencies and thermodynamic information\&.  

.SH SYNOPSIS
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.PP
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\fC#include <molfreq\&.h>\fP
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Inherits \fBsc::SavableState\fP\&.
.SS "Public Member Functions"

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.RI "\fBMolecularFrequencies\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
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.RI "The \fBKeyVal\fP constructor\&. "
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.RI "\fBMolecularFrequencies\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 "\fBRef\fP< \fBMolecule\fP > \fBmolecule\fP () const"
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.RI "Return the molecule\&. "
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.RI "void \fBcompute_frequencies\fP (const \fBRefSymmSCMatrix\fP &xhessian)"
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.RI "Given a cartesian coordinate hessian, compute the frequencies\&. "
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.RI "int \fBnirrep\fP () const"
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.RI "Returns the number if irreps\&. "
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.RI "int \fBnfreq\fP (int irrep) const"
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.RI "Returns the number of modes in an irrep\&. "
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.RI "double \fBfreq\fP (int irrep, int i) const"
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.RI "Returns the frequency, given the irrep and the index\&. "
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.RI "\fBRefSCMatrix\fP \fBnormal_coordinates\fP ()"
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.RI "This returns the normal coordinates generated by compute_frequencies\&. "
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.RI "void \fBthermochemistry\fP (int degeneracy, double temp=298\&.15, double pres=1\&.0)"
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.RI "Computes thermochemical information using information generated by calling compute_frequencies first\&. "
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.RI "void \fBanimate\fP (const \fBRef\fP< \fBRender\fP > &, const \fBRef\fP< \fBMolFreqAnimate\fP > &)"
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.RI "\fBRef\fP< \fBSCMatrixKit\fP > \fBmatrixkit\fP ()"
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.RI "\fBRef\fP< \fBSCMatrixKit\fP > \fBsymmatrixkit\fP ()"
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
The \fBMolecularFrequencies\fP class is used to compute the molecular frequencies and thermodynamic information\&. 
.SH "Constructor & Destructor Documentation"
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.SS "sc::MolecularFrequencies::MolecularFrequencies (const \fBRef\fP< \fBKeyVal\fP > &)"

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The \fBKeyVal\fP constructor\&. 
.IP "\fB\fCmole\fP\fP" 1c
A \fBMolecularEnergy\fP object\&. If this is not given then molecule must be given\&.
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.IP "\fB\fCmolecule\fP\fP" 1c
A \fBMolecule\fP object\&. If this is not given then mole must be given\&.
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.IP "\fB\fCpoint_group\fP\fP" 1c
A \fBPointGroup\fP object\&. This is the point group used to compute the finite displacements\&. Since some \fBMolecularEnergy\fP objects cannot handle changes in the molecule's point group, the molecule must be given $C_1$ symmetry for frequency calculations\&. In this case, the point_group keyword can be given to reduce number of the displacements needed to compute the frequencies\&. If this is not given then the point group of the molecule is used\&.
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.IP "\fB\fCdebug\fP\fP" 1c
An integer which, if nonzero, will cause extra output\&.
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.IP "\fB\fCdisplacement\fP\fP" 1c
The amount that coordinates will be displaced\&. The default is 0\&.001\&.
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.SH "Member Function Documentation"
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.SS "double sc::MolecularFrequencies::freq (int irrep, int i) const\fC [inline]\fP"

.PP
Returns the frequency, given the irrep and the index\&. compute_frequencies must be called first\&. 
.SS "int sc::MolecularFrequencies::nfreq (int irrep) const\fC [inline]\fP"

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Returns the number of modes in an irrep\&. compute_frequencies must be called first\&. 
.SS "void sc::MolecularFrequencies::save_data_state (\fBStateOut\fP &)\fC [virtual]\fP"

.PP
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\&.

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