.TH "sc::TwoBodyMOIntsTransform" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::TwoBodyMOIntsTransform \- \fBTwoBodyMOIntsTransform\fP computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation\&.  

.SH SYNOPSIS
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.PP
.PP
\fC#include <transform_tbint\&.h>\fP
.PP
Inherits \fBsc::SavableState\fP\&.
.PP
Inherited by \fBsc::TwoBodyMOIntsTransform_ijxy\fP, \fBsc::TwoBodyMOIntsTransform_ikjy\fP, and \fBsc::TwoBodyMOIntsTransform_ixjy\fP\&.
.SS "Classes"

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.RI "struct \fBMOSpaces\fP"
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.RI "Predefined enumerated type for the MO spaces\&. "
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.SS "Public Member Functions"

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.RI "\fBTwoBodyMOIntsTransform\fP (\fBStateIn\fP &)"
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.RI "\fBTwoBodyMOIntsTransform\fP (const std::string &\fBname\fP, const \fBRef\fP< \fBMOIntsTransformFactory\fP > &factory, const \fBRef\fP< \fBMOIndexSpace\fP > &\fBspace1\fP, const \fBRef\fP< \fBMOIndexSpace\fP > &\fBspace2\fP, const \fBRef\fP< \fBMOIndexSpace\fP > &\fBspace3\fP, const \fBRef\fP< \fBMOIndexSpace\fP > &\fBspace4\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 "std::string \fBname\fP () const"
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.RI "Returns the name of the transform\&. "
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.RI "virtual std::string \fBtype\fP () const =0"
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.RI "Returns a short label which uniquely identifies the type of transform\&. "
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.RI "\fBRef\fP< \fBMemoryGrp\fP > \fBmem\fP () const"
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.RI "Returns the \fBMemoryGrp\fP object\&. "
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.RI "\fBRef\fP< \fBMessageGrp\fP > \fBmsg\fP () const"
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.RI "Returns the \fBMessageGrp\fP object\&. "
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.RI "\fBRef\fP< \fBR12IntsAcc\fP > \fBints_acc\fP () const"
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.RI "Returns the integrals accumulator object\&. "
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.RI "\fBRef\fP< \fBMOIndexSpace\fP > \fBspace1\fP () const"
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.RI "Returns \fBMOIndexSpace\fP object 1\&. "
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.RI "\fBRef\fP< \fBMOIndexSpace\fP > \fBspace2\fP () const"
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.RI "Returns \fBMOIndexSpace\fP object 2\&. "
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.RI "\fBRef\fP< \fBMOIndexSpace\fP > \fBspace3\fP () const"
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.RI "Returns \fBMOIndexSpace\fP object 3\&. "
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.RI "\fBRef\fP< \fBMOIndexSpace\fP > \fBspace4\fP () const"
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.RI "Returns \fBMOIndexSpace\fP object 4\&. "
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.RI "double \fBprint_percent\fP () const"
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.RI "Returns the update print frequency\&. "
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.RI "int \fBbatchsize\fP () const"
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.RI "Returns the batchsize for each pass of the transformation\&. "
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.RI "int \fBdebug\fP () const"
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.RI "Returns the debug level\&. "
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.RI "bool \fBdynamic\fP () const"
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.RI "Returns whether to use dynamic load balancing\&. "
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.RI "int \fBnum_te_types\fP () const"
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.RI "Returns the number of types of two body integrals computed\&. "
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.RI "virtual const size_t \fBmemgrp_blksize\fP () const =0"
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.RI "Returns the number of bytes allocated for each ij-block of integrals of one type in \fBMemoryGrp\fP\&. "
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.RI "void \fBset_top_mole\fP (const \fBRef\fP< \fBMolecularEnergy\fP > &top_mole)"
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.RI "Specifies the top-level \fBMolecularEnergy\fP object to use for checkpointing\&. "
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.RI "void \fBset_num_te_types\fP (const int \fBnum_te_types\fP)"
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.RI "Specifies how many integral types computed by \fBTwoBodyInt\fP to be transformed Default is 1\&. "
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.RI "void \fBset_memory\fP (const size_t memory)"
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.RI "void \fBset_debug\fP (int \fBdebug\fP)"
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.RI "void \fBset_dynamic\fP (bool \fBdynamic\fP)"
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.RI "void \fBset_print_percent\fP (double \fBprint_percent\fP)"
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.RI "virtual void \fBcompute\fP ()=0"
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.RI "Computes transformed integrals\&. "
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.RI "virtual void \fBcheck_int_symm\fP (double threshold=\fBTwoBodyMOIntsTransform::zero_integral\fP) const =0  throw (ProgrammingError)"
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.RI "Check symmetry of transformed integrals\&. "
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.RI "virtual void \fBobsolete\fP ()"
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.RI "Make the transform obsolete\&. Next call to \fBcompute()\fP will recompute\&. "
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.RI "\fBDistShellPair::SharedData\fP * \fBshell_pair_data\fP ()"
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.RI "Returns a that data that must be shared between all \fBDistShellPair\fP objects\&. "
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.SS "Protected Member Functions"

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.RI "unsigned int \fBrestart_orbital\fP () const"
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.RI "returns index in range of space1_ where to start the transformation "
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.RI "void \fBinit_vars\fP ()"
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.RI "void \fBreinit_acc\fP ()"
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.RI "void \fBalloc_mem\fP (const size_t localmem)"
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.RI "void \fBdealloc_mem\fP ()"
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.RI "int \fBcompute_transform_batchsize_\fP (size_t mem_static, int rank_i)"
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.RI "void \fBmemory_report\fP (std::ostream &os=\fBExEnv::out0\fP()) const"
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.RI "Generates a report on memory for the transform : user-specified limits, projected and actual use\&. "
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.RI "void \fBmospace_report\fP (std::ostream &os=\fBExEnv::out0\fP()) const"
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.RI "Generates a report on MO spaces for the transform\&. "
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.RI "void \fBprint_header\fP (std::ostream &os=\fBExEnv::out0\fP()) const"
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.RI "Prints out standard header\&. "
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.RI "void \fBprint_footer\fP (std::ostream &os=\fBExEnv::out0\fP()) const"
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.RI "Prints out standard footer\&. "
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.SS "Static Protected Member Functions"

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.RI "static int \fBcompute_nij\fP (const int rank_i, const int rank_j, const int nproc, const int me)"
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.SS "Protected Attributes"

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.RI "std::string \fBname_\fP"
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.RI "\fBRef\fP< \fBMOIntsTransformFactory\fP > \fBfactory_\fP"
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.RI "\fBRef\fP< \fBMolecularEnergy\fP > \fBtop_mole_\fP"
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.RI "\fBRef\fP< \fBMessageGrp\fP > \fBmsg_\fP"
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.RI "\fBRef\fP< \fBMemoryGrp\fP > \fBmem_\fP"
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.RI "\fBRef\fP< \fBThreadGrp\fP > \fBthr_\fP"
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.RI "\fBRef\fP< \fBR12IntsAcc\fP > \fBints_acc_\fP"
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.RI "\fBRef\fP< \fBMOIndexSpace\fP > \fBspace1_\fP"
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.RI "\fBRef\fP< \fBMOIndexSpace\fP > \fBspace2_\fP"
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.RI "\fBRef\fP< \fBMOIndexSpace\fP > \fBspace3_\fP"
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.RI "\fBRef\fP< \fBMOIndexSpace\fP > \fBspace4_\fP"
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.RI "int \fBnum_te_types_\fP"
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.RI "size_t \fBmemory_\fP"
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.RI "bool \fBdynamic_\fP"
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.RI "double \fBprint_percent_\fP"
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.RI "\fBDistShellPair::SharedData\fP \fBspdata_\fP"
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.RI "int \fBdebug_\fP"
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.RI "\fBMOIntsTransformFactory::StoreMethod\fP \fBints_method_\fP"
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.RI "std::string \fBfile_prefix_\fP"
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.RI "size_t \fBmem_static_\fP"
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.RI "int \fBbatchsize_\fP"
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.RI "int \fBnpass_\fP"
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.SS "Static Protected Attributes"

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.RI "static constexpr double \fBzero_integral\fP = 1\&.0e\-12"
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.RI "By default, integrals smaller than zero_integral are considered zero\&. "
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
\fBTwoBodyMOIntsTransform\fP computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation\&. 
.SH "Member Function Documentation"
.PP 
.SS "virtual const size_t sc::TwoBodyMOIntsTransform::memgrp_blksize () const\fC [pure virtual]\fP"

.PP
Returns the number of bytes allocated for each ij-block of integrals of one type in \fBMemoryGrp\fP\&. It's guaranteed to be divisible by sizeof(double)\&. 
.PP
Implemented in \fBsc::TwoBodyMOIntsTransform_ixjy\fP, \fBsc::TwoBodyMOIntsTransform_ikjy\fP, and \fBsc::TwoBodyMOIntsTransform_ijxy\fP\&.
.SS "void sc::TwoBodyMOIntsTransform::memory_report (std::ostream & os = \fC\fBExEnv::out0\fP()\fP) const\fC [protected]\fP"

.PP
Generates a report on memory for the transform : user-specified limits, projected and actual use\&. Assumes formatting info from \fBExEnv::out0()\fP\&. 
.SS "void sc::TwoBodyMOIntsTransform::mospace_report (std::ostream & os = \fC\fBExEnv::out0\fP()\fP) const\fC [protected]\fP"

.PP
Generates a report on MO spaces for the transform\&. Assumes formatting info from \fBExEnv::out0()\fP\&. 
.SS "void sc::TwoBodyMOIntsTransform::print_footer (std::ostream & os = \fC\fBExEnv::out0\fP()\fP) const\fC [protected]\fP"

.PP
Prints out standard footer\&. Call at the end of \fBcompute()\fP\&. 
.SS "void sc::TwoBodyMOIntsTransform::print_header (std::ostream & os = \fC\fBExEnv::out0\fP()\fP) const\fC [protected]\fP"

.PP
Prints out standard header\&. Call at the beginning of \fBcompute()\fP\&. 
.SS "void sc::TwoBodyMOIntsTransform::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 "Member Data Documentation"
.PP 
.SS "constexpr double sc::TwoBodyMOIntsTransform::zero_integral = 1\&.0e\-12\fC [static]\fP, \fC [constexpr]\fP, \fC [protected]\fP"

.PP
By default, integrals smaller than zero_integral are considered zero\&. This constant is only used in checking integrals, not computing them\&. 

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