.TH "sc::DIIS" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::DIIS \- The \fBDIIS\fP class provides \fBDIIS\fP extrapolation\&.  

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

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.RI "\fBDIIS\fP (int strt=1, int ndi=5, double dmp=0, int ngr=1, int ngrdiis=1)"
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.RI "\fBDIIS\fP (\fBStateIn\fP &)"
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.RI "\fBDIIS\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
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.RI "The \fBDIIS\fP \fBKeyVal\fP constructor recognizes 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 "int \fBextrapolate\fP (const \fBRef\fP< \fBSCExtrapData\fP > &data, const \fBRef\fP< \fBSCExtrapError\fP > &error)"
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.RI "void \fBstart_extrapolation\fP ()"
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.RI "void \fBreinitialize\fP ()"
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.RI "void \fBprint\fP (std::ostream &=\fBExEnv::out0\fP()) const"
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.RI "Override \fBDescribedClass::print\fP\&. "
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.SS "Protected Member Functions"

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

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.RI "int \fBstart\fP"
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.RI "int \fBndiis\fP"
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.RI "int \fBiter\fP"
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.RI "int \fBngroup\fP"
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.RI "int \fBngroupdiis\fP"
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.RI "double \fBdamping_factor\fP"
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.RI "double * \fBbtemp\fP"
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.RI "double ** \fBbold\fP"
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.RI "double ** \fBbmat\fP"
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.RI "\fBRef\fP< \fBSCExtrapData\fP > \fBdtemp_data\fP"
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.RI "\fBRef\fP< \fBSCExtrapError\fP > \fBdtemp_error\fP"
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.RI "\fBRef\fP< \fBSCExtrapData\fP > \fBLdata\fP"
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.RI "\fBRef\fP< \fBSCExtrapData\fP > * \fBdiism_data\fP"
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.RI "\fBRef\fP< \fBSCExtrapError\fP > * \fBdiism_error\fP"
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
The \fBDIIS\fP class provides \fBDIIS\fP extrapolation\&. 
.SH "Constructor & Destructor Documentation"
.PP 
.SS "sc::DIIS::DIIS (const \fBRef\fP< \fBKeyVal\fP > &)"

.PP
The \fBDIIS\fP \fBKeyVal\fP constructor recognizes the following keywords: 
.IP "\fB\fCn\fP\fP" 1c
This integer maximum number of data sets to retain\&. The default is 5\&.
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.IP "\fB\fCstart\fP\fP" 1c
The \fBDIIS\fP extrapolation will begin on the iteration given by this integer\&. The default is 1\&.
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.IP "\fB\fCdamping_factor\fP\fP" 1c
This nonnegative floating point number is used to dampen the \fBDIIS\fP extrapolation\&. The default is 0\&.0\&.
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.IP "\fB\fCngroup\fP\fP" 1c
The number of iterations in a \fBDIIS\fP group\&. \fBDIIS\fP extrapolation is only used for the first ngroupdiis of these interations\&. The default is 1\&. If ngroup is 1 and ngroupdiis is greater than 0, then \fBDIIS\fP will be used on all iterations after and including the start iteration\&.
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.IP "\fB\fCngroupdiis\fP\fP" 1c
The number of \fBDIIS\fP extrapolations to do at the beginning of an iteration group\&. See the documentation for ngroup\&.
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.PP

.SH "Member Function Documentation"
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.SS "void sc::DIIS::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\&.