.TH "sc::R12IntEval" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::R12IntEval \- \fBR12IntEval\fP is the top-level class which computes intermediates occuring in linear R12 theories\&.  

.SH SYNOPSIS
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.PP
.PP
\fC#include <r12int_eval\&.h>\fP
.PP
Inherits \fBsc::SavableState\fP\&.
.SS "Public Member Functions"

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.RI "\fBR12IntEval\fP (\fBStateIn\fP &)"
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.RI "\fBR12IntEval\fP (const \fBRef\fP< \fBR12IntEvalInfo\fP > &info, bool gbc=true, bool ebc=true, LinearR12::ABSMethod abs_method=LinearR12::ABS_CABSPlus, LinearR12::StandardApproximation stdapprox=LinearR12::StdApprox_Ap, bool follow_ks_ebcfree=false)"
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.RI "Constructs \fBR12IntEval\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 "virtual void \fBobsolete\fP ()"
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.RI "void \fBinclude_mp1\fP (bool include_mp1)"
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.RI "void \fBset_debug\fP (int debug)"
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.RI "void \fBset_dynamic\fP (bool dynamic)"
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.RI "void \fBset_print_percent\fP (double print_percent)"
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.RI "void \fBset_memory\fP (size_t nbytes)"
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.RI "const bool \fBgbc\fP () const"
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.RI "const bool \fBebc\fP () const"
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.RI "const LinearR12::StandardApproximation \fBstdapprox\fP () const"
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.RI "bool \fBfollow_ks_ebcfree\fP () const"
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.RI "\fBRef\fP< \fBR12IntEvalInfo\fP > \fBr12info\fP () const"
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.RI "\fBRefSCDimension\fP \fBdim_oo_aa\fP () const"
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.RI "\fBRefSCDimension\fP \fBdim_oo_ab\fP () const"
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.RI "\fBRefSCDimension\fP \fBdim_oo_s\fP () const"
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.RI "\fBRefSCDimension\fP \fBdim_oo_t\fP () const"
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.RI "\fBRefSCDimension\fP \fBdim_vv_aa\fP () const"
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.RI "\fBRefSCDimension\fP \fBdim_vv_ab\fP () const"
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.RI "virtual void \fBcompute\fP ()"
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.RI "This function causes the intermediate matrices to be computed\&. "
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.RI "\fBRefSCMatrix\fP \fBV_aa\fP ()"
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.RI "Returns alpha-alpha block of the V intermediate matrix\&. "
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.RI "\fBRefSCMatrix\fP \fBX_aa\fP ()"
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.RI "Returns alpha-alpha block of the \fBX\fP intermediate matrix\&. "
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.RI "\fBRefSymmSCMatrix\fP \fBB_aa\fP ()"
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.RI "Returns alpha-alpha block of the B intermediate matrix\&. "
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.RI "\fBRefSCMatrix\fP \fBA_aa\fP ()"
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.RI "Returns alpha-alpha block of the A intermediate matrix\&. Returns 0 if EBC is assumed\&. "
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.RI "\fBRefSCMatrix\fP \fBAc_aa\fP ()"
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.RI "Returns alpha-alpha block of the A intermediate matrix\&. Returns 0 if EBC is assumed\&. "
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.RI "\fBRefSCMatrix\fP \fBT2_aa\fP ()"
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.RI "Returns alpha-alpha block of the MP2 T2 matrix\&. Returns 0 if EBC is assumed\&. "
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.RI "\fBRefSCMatrix\fP \fBV_ab\fP ()"
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.RI "Returns alpha-beta block of the V intermediate matrix\&. "
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.RI "\fBRefSCMatrix\fP \fBX_ab\fP ()"
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.RI "Returns alpha-beta block of the \fBX\fP intermediate matrix\&. "
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.RI "\fBRefSymmSCMatrix\fP \fBB_ab\fP ()"
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.RI "Returns alpha-beta block of the B intermediate matrix\&. "
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.RI "\fBRefSCMatrix\fP \fBA_ab\fP ()"
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.RI "Returns alpha-beta block of the A intermediate matrix\&. Returns 0 if EBC is assumed\&. "
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.RI "\fBRefSCMatrix\fP \fBAc_ab\fP ()"
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.RI "Returns alpha-beta block of the A intermediate matrix\&. Returns 0 if EBC is assumed\&. "
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.RI "\fBRefSCMatrix\fP \fBT2_ab\fP ()"
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.RI "Returns alpha-beta block of the MP2 T2 matrix\&. Returns 0 if EBC is assumed\&. "
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.RI "\fBRefSCVector\fP \fBemp2_aa\fP ()"
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.RI "Returns alpha-alpha MP2 pair energies\&. "
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.RI "\fBRefSCVector\fP \fBemp2_ab\fP ()"
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.RI "Returns alpha-beta MP2 pair energies\&. "
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.RI "\fBRef\fP< \fBR12Amplitudes\fP > \fBamps\fP ()"
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.RI "Returns amplitudes of pair correlation functions\&. "
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.RI "\fBRefDiagSCMatrix\fP \fBevals\fP () const"
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
\fBR12IntEval\fP is the top-level class which computes intermediates occuring in linear R12 theories\&. 

This class is used by all \fBWavefunction\fP classes that implement linear R12 methods\&. 
.SH "Constructor & Destructor Documentation"
.PP 
.SS "sc::R12IntEval::R12IntEval (const \fBRef\fP< \fBR12IntEvalInfo\fP > & info, bool gbc = \fCtrue\fP, bool ebc = \fCtrue\fP, LinearR12::ABSMethod abs_method = \fCLinearR12::ABS_CABSPlus\fP, LinearR12::StandardApproximation stdapprox = \fCLinearR12::StdApprox_Ap\fP, bool follow_ks_ebcfree = \fCfalse\fP)"

.PP
Constructs \fBR12IntEval\fP\&. If follow_ks_ebcfree is true then follow formalism of Klopper and Samson to compute EBC-free MP2-R12 energy\&. 
.SH "Member Function Documentation"
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.SS "void sc::R12IntEval::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"
.PP 
Generated automatically by Doxygen for MPQC from the source code\&.