.TH "sc::MolEnergyConvergence" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::MolEnergyConvergence
.SH SYNOPSIS
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.PP
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Inherits \fBsc::Convergence\fP\&.
.SS "Public Member Functions"

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.RI "\fBMolEnergyConvergence\fP (\fBStateIn\fP &)"
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.RI "\fBMolEnergyConvergence\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
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.RI "The \fBKeyVal\fP constructor\&. "
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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 "void \fBget_grad\fP (const \fBRef\fP< \fBFunction\fP > &)"
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.RI "Set the current gradient and displacement\&. "
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.RI "void \fBget_x\fP (const \fBRef\fP< \fBFunction\fP > &)"
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.RI "void \fBset_nextx\fP (const \fBRefSCVector\fP &)"
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.RI "int \fBconverged\fP ()"
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.RI "Return nonzero if the optimization has converged\&. "
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.SS "Protected Member Functions"

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.RI "void \fBset_defaults\fP ()"
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.SS "Protected Attributes"

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.RI "\fBRef\fP< \fBMolecularEnergy\fP > \fBmole_\fP"
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.RI "int \fBcartesian_\fP"
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.SS "Additional Inherited Members"
.SH "Constructor & Destructor Documentation"
.PP 
.SS "sc::MolEnergyConvergence::MolEnergyConvergence (const \fBRef\fP< \fBKeyVal\fP > &)"

.PP
The \fBKeyVal\fP constructor\&. In addition to the keywords read by \fBConvergence\fP, the following keywords are examined:
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.IP "\fB\fCenergy\fP\fP" 1c
The \fBMolecularEnergy\fP object\&. This is required\&.
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.IP "\fB\fCcartesian\fP\fP" 1c
If true, cartesian displacements and gradients will be compared to the convergence criteria\&. The default is true\&.
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.SH "Member Function Documentation"
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.SS "void sc::MolEnergyConvergence::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\&.