.TH "sc::R12IntEvalInfo" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::R12IntEvalInfo \- Class \fBR12IntEvalInfo\fP contains information necessary for R12 intermediate evaluators\&.  

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

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.RI "enum \fBStoreMethod\fP { \fBmem_posix\fP = 0, \fBposix\fP = 1, \fBmem_mpi\fP = 2, \fBmpi\fP = 3, \fBmem_only\fP = 4 }"
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.RI "Describes the method of storing transformed MO integrals\&. See \fBMBPT2_R12\fP\&. "
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.SS "Public Member Functions"

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.RI "\fBR12IntEvalInfo\fP (\fBStateIn\fP &)"
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.RI "\fBR12IntEvalInfo\fP (\fBMBPT2_R12\fP *)"
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.RI "Constructs an \fBR12IntEvalInfo\fP object using data from the \fBMBPT2_R12\fP object\&. "
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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 \fBset_dynamic\fP (bool dynamic)"
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.RI "Sets whether to use dynamic load balancing in parallel MO transformations\&. "
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.RI "void \fBset_print_percent\fP (double print_percent)"
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.RI "Sets how frequently updates of progress are printed out\&. Default is 10%\&. "
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.RI "void \fBset_debug_level\fP (int debug)"
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.RI "Set debug level\&. Default is 0\&. "
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.RI "void \fBset_ints_method\fP (const \fBStoreMethod\fP method)"
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.RI "Sets the method of storing transformed MO integrals\&. "
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.RI "void \fBset_ints_file\fP (const std::string &filename)"
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.RI "Sets name of the file used to store transformed integrals\&. "
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.RI "void \fBset_memory\fP (const size_t nbytes)"
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.RI "Sets the amount of memory to use for the calculation\&. "
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.RI "void \fBset_absmethod\fP (LinearR12::ABSMethod abs_method)"
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.RI "Sets the ABS approach to be used (ABS or CABS)\&. "
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.RI "\fBWavefunction\fP * \fBwfn\fP () const"
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.RI "\fBRef\fP< \fBSCF\fP > \fBref\fP () const"
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.RI "\fBRef\fP< \fBIntegral\fP > \fBintegral\fP () const"
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.RI "\fBRef\fP< \fBGaussianBasisSet\fP > \fBbasis\fP () const"
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.RI "Returns the orbital basis set (OBS) object\&. "
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.RI "\fBRef\fP< \fBGaussianBasisSet\fP > \fBbasis_vir\fP () const"
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.RI "Returns the virtuals basis set (VBS) object\&. "
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.RI "\fBRef\fP< \fBGaussianBasisSet\fP > \fBbasis_ri\fP () const"
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.RI "Returns the resolution-of-the-identity basis set (RIBS) object\&. "
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.RI "\fBRef\fP< \fBSCMatrixKit\fP > \fBmatrixkit\fP () const"
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.RI "\fBRef\fP< \fBMemoryGrp\fP > \fBmem\fP () const"
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.RI "\fBRef\fP< \fBMessageGrp\fP > \fBmsg\fP () const"
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.RI "\fBRef\fP< \fBThreadGrp\fP > \fBthr\fP () const"
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.RI "bool \fBdynamic\fP () const"
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.RI "double \fBprint_percent\fP () const"
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.RI "int \fBdebug_level\fP () const"
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.RI "const \fBStoreMethod\fP \fBints_method\fP () const"
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.RI "const std::string & \fBints_file\fP () const"
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.RI "const size_t \fBmemory\fP () const"
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.RI "const int \fBnocc\fP () const"
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.RI "const int \fBnocc_act\fP () const"
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.RI "const int \fBnfzc\fP () const"
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.RI "const int \fBnvir\fP () const"
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.RI "const int \fBnvir_act\fP () const"
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.RI "const int \fBnfzv\fP () const"
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.RI "LinearR12::ABSMethod \fBabs_method\fP () const"
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.RI "\fBRef\fP< \fBMOIndexSpace\fP > \fBmo_space\fP () const"
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.RI "Returns the \fBMOIndexSpace\fP object for symmetry-blocked MOs in OBS\&. "
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.RI "\fBRef\fP< \fBMOIndexSpace\fP > \fBobs_space\fP () const"
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.RI "Returns the \fBMOIndexSpace\fP object for energy-sorted MOs in OBS\&. "
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.RI "\fBRef\fP< \fBMOIndexSpace\fP > \fBact_occ_space\fP () const"
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.RI "Returns the \fBMOIndexSpace\fP object for the active occupied MOs\&. "
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.RI "\fBRef\fP< \fBMOIndexSpace\fP > \fBact_vir_space\fP () const"
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.RI "Returns the \fBMOIndexSpace\fP object for the active unoccupied MOs\&. "
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.RI "\fBRef\fP< \fBMOIndexSpace\fP > \fBocc_space\fP () const"
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.RI "Returns the \fBMOIndexSpace\fP object for all occupied MOs sorted by energy\&. "
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.RI "\fBRef\fP< \fBMOIndexSpace\fP > \fBocc_space_symblk\fP () const"
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.RI "Returns the \fBMOIndexSpace\fP object for all occupied MOs symmetry-blocked\&. "
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.RI "\fBRef\fP< \fBMOIndexSpace\fP > \fBvir_space\fP () const"
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.RI "Returns the \fBMOIndexSpace\fP object for all unoccupied MOs ordered by energy\&. "
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.RI "\fBRef\fP< \fBMOIndexSpace\fP > \fBvir_space_symblk\fP () const"
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.RI "Returns the \fBMOIndexSpace\fP object for all unoccupied MOs ordered by symmetry\&. "
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.RI "\fBRef\fP< \fBMOIndexSpace\fP > \fBabs_space\fP () const"
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.RI "Returns the \fBMOIndexSpace\fP object for ABS\&. "
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.RI "\fBRef\fP< \fBMOIndexSpace\fP > \fBribs_space\fP () const"
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.RI "Returns the \fBMOIndexSpace\fP object for RI-BS\&. "
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.RI "\fBRef\fP< \fBMOIntsTransformFactory\fP > \fBtfactory\fP () const"
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.RI "Returns the \fBMOIntsTransformFactory\fP object\&. "
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.SS "Static Public Member Functions"

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.RI "static \fBRef\fP< \fBMOIndexSpace\fP > \fBorthog_comp\fP (const \fBRef\fP< \fBMOIndexSpace\fP > &space1, const \fBRef\fP< \fBMOIndexSpace\fP > &space2, const std::string &name, double lindep_tol)"
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.RI "\fBCompute\fP subspace of space2 which is orthogonal complement to space1\&. "
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.RI "static \fBRef\fP< \fBMOIndexSpace\fP > \fBorthogonalize\fP (const std::string &name, const \fBRef\fP< \fBGaussianBasisSet\fP > &bs, const \fBRef\fP< \fBIntegral\fP > &integral, \fBOverlapOrthog::OrthogMethod\fP orthog_method, double lindep_tol, int &nlindep)"
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.RI "\fBCompute\fP span of bs and create corresponding mospace referred to by name\&. "
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.RI "static \fBRef\fP< \fBMOIndexSpace\fP > \fBgen_project\fP (const \fBRef\fP< \fBMOIndexSpace\fP > &space1, const \fBRef\fP< \fBMOIndexSpace\fP > &space2, const std::string &name, double lindep_tol)"
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.RI "Project space1 on space2\&. "
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.RI "static void \fBcompute_overlap_ints\fP (const \fBRef\fP< \fBMOIndexSpace\fP > &space1, const \fBRef\fP< \fBMOIndexSpace\fP > &space2, \fBRefSCMatrix\fP &S)"
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.RI "\fBCompute\fP overlap matrices in the basis of space1 and space2\&. "
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.RI "static void \fBcompute_multipole_ints\fP (const \fBRef\fP< \fBMOIndexSpace\fP > &space1, const \fBRef\fP< \fBMOIndexSpace\fP > &space2, \fBRefSCMatrix\fP &MX, \fBRefSCMatrix\fP &MY, \fBRefSCMatrix\fP &MZ, \fBRefSCMatrix\fP &MXX, \fBRefSCMatrix\fP &MYY, \fBRefSCMatrix\fP &MZZ)"
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.RI "\fBCompute\fP electric dipole and quadrupole moment matrices in the basis of space1 and space2\&. "
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
Class \fBR12IntEvalInfo\fP contains information necessary for R12 intermediate evaluators\&. 
.SH "Member Function Documentation"
.PP 
.SS "static \fBRef\fP<\fBMOIndexSpace\fP> sc::R12IntEvalInfo::gen_project (const \fBRef\fP< \fBMOIndexSpace\fP > & space1, const \fBRef\fP< \fBMOIndexSpace\fP > & space2, const std::string & name, double lindep_tol)\fC [static]\fP"

.PP
Project space1 on space2\&. This routine computes X2 such that C1\&.S12\&.X2 = I, where I is identity matrix and X2 spans subspace of space2\&. X2 is returned\&. 
.SS "static \fBRef\fP<\fBMOIndexSpace\fP> sc::R12IntEvalInfo::orthogonalize (const std::string & name, const \fBRef\fP< \fBGaussianBasisSet\fP > & bs, const \fBRef\fP< \fBIntegral\fP > & integral, \fBOverlapOrthog::OrthogMethod\fP orthog_method, double lindep_tol, int & nlindep)\fC [static]\fP"

.PP
\fBCompute\fP span of bs and create corresponding mospace referred to by name\&. Number linear dependencies is returned in nlindep 
.SS "void sc::R12IntEvalInfo::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\&.
.SS "void sc::R12IntEvalInfo::set_absmethod (LinearR12::ABSMethod abs_method)"

.PP
Sets the ABS approach to be used (ABS or CABS)\&. Default depends on how the object was constructed\&. 
.SS "void sc::R12IntEvalInfo::set_dynamic (bool dynamic)\fC [inline]\fP"

.PP
Sets whether to use dynamic load balancing in parallel MO transformations\&. Default is no 
.SS "void sc::R12IntEvalInfo::set_ints_file (const std::string & filename)\fC [inline]\fP"

.PP
Sets name of the file used to store transformed integrals\&. Default depends on how the object was constructed\&. 
.SS "void sc::R12IntEvalInfo::set_ints_method (const \fBStoreMethod\fP method)\fC [inline]\fP"

.PP
Sets the method of storing transformed MO integrals\&. Default depends on how the object was constructed\&. 
.SS "void sc::R12IntEvalInfo::set_memory (const size_t nbytes)"

.PP
Sets the amount of memory to use for the calculation\&. Default is determined by DEFAULT_SC_MEMORY\&. 

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