.TH "sc::Convergence" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
.ad l
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.SH NAME
sc::Convergence \- The \fBConvergence\fP class is used by the optimizer to determine when an optimization is converged\&.  

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

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.RI "\fBConvergence\fP (double tolerance)"
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.RI "\fBConvergence\fP (\fBStateIn\fP &)"
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.RI "\fBConvergence\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
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.RI "The \fBKeyVal\fP constructor reads the following keywords: "
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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 "virtual 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 "virtual void \fBget_x\fP (const \fBRef\fP< \fBFunction\fP > &)"
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.RI "virtual void \fBset_nextx\fP (const \fBRefSCVector\fP &)"
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.RI "virtual void \fBreset\fP ()"
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.RI "Set the current gradient and displacement to null\&. "
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.RI "virtual 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 \fBcheck_conv\fP (const char *heading, double val, double bound, int &pass, int &fail)"
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.RI "void \fBset_defaults\fP ()"
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.SS "Protected Attributes"

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.RI "\fBRefSCVector\fP \fBgrad_\fP"
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.RI "\fBRefSCVector\fP \fBx_\fP"
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.RI "\fBRefSCVector\fP \fBnextx_\fP"
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.RI "int \fBuse_max_disp_\fP"
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.RI "double \fBmax_disp_\fP"
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.RI "int \fBuse_max_grad_\fP"
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.RI "double \fBmax_grad_\fP"
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.RI "int \fBuse_rms_disp_\fP"
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.RI "double \fBrms_disp_\fP"
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.RI "int \fBuse_rms_grad_\fP"
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.RI "double \fBrms_grad_\fP"
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.RI "int \fBuse_graddisp_\fP"
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.RI "double \fBgraddisp_\fP"
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
The \fBConvergence\fP class is used by the optimizer to determine when an optimization is converged\&. 

The \fBKeyVal\fP input for \fBConvergence\fP is given below\&. Giving none of these keywords is the same as giving the following input: 
.PP
.nf

  conv<Convergence>: (
    max_disp = 1\&.0e-6
    max_grad = 1\&.0e-6
    graddisp = 1\&.0e-6
  )
.fi
.PP
 
.SH "Constructor & Destructor Documentation"
.PP 
.SS "sc::Convergence::Convergence (const \fBRef\fP< \fBKeyVal\fP > &)"

.PP
The \fBKeyVal\fP constructor reads the following keywords: 
.IP "\fB\fCmax_disp\fP\fP" 1c
The value of the maximum displacement must be less then the value of this keyword for the calculation to be converged\&. The default is to not check this parameter\&. However, if no other keyword are given, default convergence parameters are chosen as described above\&.
.PP
.IP "\fB\fCmax_grad\fP\fP" 1c
The value of the maximum gradient must be less then the value of this keyword for the calculation to be converged\&. The default is to not check this parameter\&. However, if no other keyword are given, default convergence parameters are chosen as described above\&.
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.IP "\fB\fCrms_disp\fP\fP" 1c
The value of the RMS of the displacements must be less then the value of this keyword for the calculation to be converged\&. The default is to not check this parameter\&. However, if no other keyword are given, default convergence parameters are chosen as described above\&.
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.IP "\fB\fCrms_grad\fP\fP" 1c
The value of the RMS of the gradients must be less then the value of this keyword for the calculation to be converged\&. The default is to not check this parameter\&. However, if no other keyword are given, default convergence parameters are chosen as described above\&.
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.IP "\fB\fCgraddisp\fP\fP" 1c
The value of the scalar product of the gradient vector with the displacement vector must be less then the value of this keyword for the calculation to be converged\&. The default is to not check this parameter\&. However, if no other keyword are given, default convergence parameters are chosen as described above\&.
.PP
.PP

.SH "Member Function Documentation"
.PP 
.SS "void sc::Convergence::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\&. 
.PP
Reimplemented from \fBsc::SavableState\fP\&.

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