.TH "sc::MP2R12Energy" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::MP2R12Energy \- Class \fBMP2R12Energy\fP is the object that computes and maintains MP2-R12 energies\&.  

.SH SYNOPSIS
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.PP
\fC#include <mp2r12_energy\&.h>\fP
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Inherits \fBsc::SavableState\fP\&.
.SS "Public Member Functions"

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.RI "\fBMP2R12Energy\fP (\fBStateIn\fP &)"
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.RI "\fBMP2R12Energy\fP (\fBRef\fP< \fBR12IntEval\fP > &r12eval, LinearR12::StandardApproximation stdapp, int debug)"
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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 \fBobsolete\fP ()"
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.RI "void \fBprint\fP (std::ostream &o=\fBExEnv::out0\fP()) const"
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.RI "Print the object\&. "
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.RI "void \fBprint_pair_energies\fP (bool spinadapted, std::ostream &so=\fBExEnv::out0\fP())"
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.RI "\fBRef\fP< \fBR12IntEval\fP > \fBr12eval\fP () const"
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.RI "LinearR12::StandardApproximation \fBstdapp\fP () const"
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.RI "bool \fBgbc\fP () const"
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.RI "Returns whether Generalized Brillouin Condition (GBC) was used in evaluation of the MP2-R12 intermediates\&. "
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.RI "bool \fBebc\fP () const"
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.RI "Returns whether Extended Brillouin Condition (EBC) was used in evaluation of the MP2-R12 intermediates and the MP2-R12 energy\&. "
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.RI "void \fBset_debug\fP (int debug)"
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.RI "int \fBget_debug\fP () const"
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.RI "\fBRefSCDimension\fP \fBdim_aa\fP () const"
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.RI "\fBRefSCDimension\fP \fBdim_ab\fP () const"
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.RI "\fBRefSCDimension\fP \fBdim_s\fP () const"
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.RI "\fBRefSCDimension\fP \fBdim_t\fP () const"
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.RI "void \fBcompute\fP ()"
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.RI "Computes the first-order R12 wave function and MP2-R12 energy\&. "
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.RI "double \fBcompute_pair_function_aa\fP (int ij, const \fBSCVector3\fP &r1, const \fBSCVector3\fP &r2)"
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.RI "Computes the value of the alpha-alpha pair function ij when electrons 1 and 2 reside at r1 and r2\&. "
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.RI "double \fBcompute_pair_function_ab\fP (int ij, const \fBSCVector3\fP &r1, const \fBSCVector3\fP &r2)"
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.RI "Computes the value of the alpha-beta pair function ij when electrons 1 and 2 reside at r1 and r2\&. "
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.RI "void \fBcompute_pair_function_aa\fP (int ij, const \fBRef\fP< \fBTwoBodyGrid\fP > &tbgrid)"
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.RI "Computes values of the alpha-alpha pair function ij on tbgrid\&. "
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.RI "void \fBcompute_pair_function_ab\fP (int ij, const \fBRef\fP< \fBTwoBodyGrid\fP > &tbgrid)"
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.RI "Computes values of the alpha-beta pair function ij on tbgrid\&. "
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.RI "\fBRefSCVector\fP \fBemp2_aa\fP () const"
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.RI "Returns the vector of MP2 alpha-alpha pair energies\&. "
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.RI "\fBRefSCVector\fP \fBemp2_ab\fP () const"
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.RI "Returns the vector of MP2 alpha-beta pair energies\&. "
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.RI "\fBRefSCVector\fP \fBer12_aa\fP () const"
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.RI "Returns the vector of R12 corrections to MP2-R12 alpha-alpha pair energies\&. "
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.RI "\fBRefSCVector\fP \fBer12_ab\fP () const"
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.RI "Returns the vector of R12 correction to MP2-R12 alpha-beta pair energies\&. "
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.RI "\fBRefSCVector\fP \fBemp2r12_aa\fP () const"
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.RI "Returns the vector of MP2-R12 alpha-alpha pair energies\&. "
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.RI "\fBRefSCVector\fP \fBemp2r12_ab\fP () const"
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.RI "Returns the vector of MP2-R12 alpha-beta pair energies\&. "
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.RI "double \fBenergy\fP ()"
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.RI "Returns total MP2-R12 correlation energy\&. "
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.RI "\fBRefSCMatrix\fP \fBC_aa\fP ()"
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.RI "Returns the matrix of amplitudes of alpha-alpha r12-multiplied occupied orbital pairs in the first-order pair function\&. "
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.RI "\fBRefSCMatrix\fP \fBC_ab\fP ()"
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.RI "Returns the matrix of amplitudes of alpha-beta r12-multiplied occupied orbital pairs in the first-order pair function\&. "
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.RI "\fBRefSCMatrix\fP \fBT2_aa\fP ()"
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.RI "Returns the matrix of amplitudes of alpha-alpha virtuals orbital pairs in the first-order pair function\&. "
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.RI "\fBRefSCMatrix\fP \fBT2_ab\fP ()"
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.RI "Returns the matrix of amplitudes of alpha-beta virtuals orbital pairs in the first-order pair function\&. "
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
Class \fBMP2R12Energy\fP is the object that computes and maintains MP2-R12 energies\&. 
.SH "Member Function Documentation"
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.SS "void sc::MP2R12Energy::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\&.