<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN"> <html><head><meta http-equiv="Content-Type" content="text/html;charset=UTF-8"> <title>MPQC: sc::R12IntEvalInfo Class Reference</title> <link href="tabs.css" rel="stylesheet" type="text/css"> <link href="doxygen.css" rel="stylesheet" type="text/css"> </head><body> <!-- Generated by Doxygen 1.5.9 --> <div class="navigation" id="top"> <div class="tabs"> <ul> <li><a href="index.html"><span>Main Page</span></a></li> <li><a href="pages.html"><span>Related Pages</span></a></li> <li class="current"><a href="annotated.html"><span>Classes</span></a></li> <li><a href="files.html"><span>Files</span></a></li> </ul> </div> <div class="tabs"> <ul> <li><a href="annotated.html"><span>Class List</span></a></li> <li><a href="hierarchy.html"><span>Class Hierarchy</span></a></li> <li><a href="functions.html"><span>Class Members</span></a></li> </ul> </div> <div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1R12IntEvalInfo.html">R12IntEvalInfo</a> </div> </div> <div class="contents"> <h1>sc::R12IntEvalInfo Class Reference</h1><!-- doxytag: class="sc::R12IntEvalInfo" --><!-- doxytag: inherits="sc::SavableState" -->Class <a class="el" href="classsc_1_1R12IntEvalInfo.html" title="Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators...">R12IntEvalInfo</a> contains information necessary for R12 intermediate evaluators. <a href="#_details">More...</a> <p> <code>#include <<a class="el" href="vxb__eval__info_8h_source.html">vxb_eval_info.h</a>></code> <p> <div class="dynheader"> Inheritance diagram for sc::R12IntEvalInfo:</div> <div class="dynsection"> <p><center><img src="classsc_1_1R12IntEvalInfo.png" usemap="#sc::R12IntEvalInfo_map" border="0" alt=""></center> <map name="sc::R12IntEvalInfo_map"> <area href="classsc_1_1SavableState.html" alt="sc::SavableState" shape="rect" coords="0,168,120,192"> <area href="classsc_1_1DescribedClass.html" alt="sc::DescribedClass" shape="rect" coords="0,112,120,136"> <area href="classsc_1_1RefCount.html" alt="sc::RefCount" shape="rect" coords="0,56,120,80"> <area href="classsc_1_1Identity.html" alt="sc::Identity" shape="rect" coords="0,0,120,24"> </map> </div> <p> <a href="classsc_1_1R12IntEvalInfo-members.html">List of all members.</a><table border="0" cellpadding="0" cellspacing="0"> <tr><td></td></tr> <tr><td colspan="2"><br><h2>Public Types</h2></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top">enum </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#6f63534d8461bac0939fd69c236e8c8b">StoreMethod</a> { <br> <b>mem_posix</b> = 0, <b>posix</b> = 1, <b>mem_mpi</b> = 2, <b>mpi</b> = 3, <br> <b>mem_only</b> = 4 <br> }</td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Describes the method of storing transformed MO integrals. See <a class="el" href="classsc_1_1MBPT2__R12.html" title="The MBPT2_R12 class implements several linear R12 second-order perturbation theory...">MBPT2_R12</a>. <br></td></tr> <tr><td colspan="2"><br><h2>Public Member Functions</h2></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="db543d4296380664eedfd0d825c8d63c"></a><!-- doxytag: member="sc::R12IntEvalInfo::R12IntEvalInfo" ref="db543d4296380664eedfd0d825c8d63c" args="(StateIn &)" --> </td><td class="memItemRight" valign="bottom"><b>R12IntEvalInfo</b> (<a class="el" href="classsc_1_1StateIn.html">StateIn</a> &)</td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="1d519b7b8f94ea92e361c387251a644c"></a><!-- doxytag: member="sc::R12IntEvalInfo::R12IntEvalInfo" ref="1d519b7b8f94ea92e361c387251a644c" args="(MBPT2_R12 *)" --> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#1d519b7b8f94ea92e361c387251a644c">R12IntEvalInfo</a> (<a class="el" href="classsc_1_1MBPT2__R12.html">MBPT2_R12</a> *)</td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Constructs an <a class="el" href="classsc_1_1R12IntEvalInfo.html" title="Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators...">R12IntEvalInfo</a> object using data from the <a class="el" href="classsc_1_1MBPT2__R12.html" title="The MBPT2_R12 class implements several linear R12 second-order perturbation theory...">MBPT2_R12</a> object. <br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#19960f7d5c13bb9348971e920ccfd5e0">save_data_state</a> (<a class="el" href="classsc_1_1StateOut.html">StateOut</a> &)</td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a> CTOR initializes them. <a href="#19960f7d5c13bb9348971e920ccfd5e0"></a><br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#453440bbd98e6f549840ab792120f0fe">set_dynamic</a> (bool dynamic)</td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Sets whether to use dynamic load balancing in parallel MO transformations. <a href="#453440bbd98e6f549840ab792120f0fe"></a><br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="5500d23e73fbb2bcf00b9c9145fd579a"></a><!-- doxytag: member="sc::R12IntEvalInfo::set_print_percent" ref="5500d23e73fbb2bcf00b9c9145fd579a" args="(double print_percent)" --> void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#5500d23e73fbb2bcf00b9c9145fd579a">set_print_percent</a> (double print_percent)</td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Sets how frequently updates of progress are printed out. Default is 10%. <br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="bda67aff473a9132dfcd27423c25bd11"></a><!-- doxytag: member="sc::R12IntEvalInfo::set_debug_level" ref="bda67aff473a9132dfcd27423c25bd11" args="(int debug)" --> void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#bda67aff473a9132dfcd27423c25bd11">set_debug_level</a> (int debug)</td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Set debug level. Default is 0. <br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#723b925a6dd6d8e437c93ea087aba742">set_ints_method</a> (const <a class="el" href="classsc_1_1R12IntEvalInfo.html#6f63534d8461bac0939fd69c236e8c8b">StoreMethod</a> method)</td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Sets the method of storing transformed MO integrals. <a href="#723b925a6dd6d8e437c93ea087aba742"></a><br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#c24f7638c4e3d83e312ba3e277173b0a">set_ints_file</a> (const std::string &filename)</td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Sets name of the file used to store transformed integrals. <a href="#c24f7638c4e3d83e312ba3e277173b0a"></a><br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#d3ad64a638e8b93d533d578bc1505dd6">set_memory</a> (const size_t nbytes)</td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Sets the amount of memory to use for the calculation. <a href="#d3ad64a638e8b93d533d578bc1505dd6"></a><br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#d43af65917eb503981c8260085b789c4">set_absmethod</a> (LinearR12::ABSMethod abs_method)</td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Sets the ABS approach to be used (ABS or CABS). <a href="#d43af65917eb503981c8260085b789c4"></a><br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="a9f2fcc8aa6513005a40c8f6b92aa878"></a><!-- doxytag: member="sc::R12IntEvalInfo::wfn" ref="a9f2fcc8aa6513005a40c8f6b92aa878" args="() const " --> <a class="el" href="classsc_1_1Wavefunction.html">Wavefunction</a> * </td><td class="memItemRight" valign="bottom"><b>wfn</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="3e587a1e15a8d7c312d83fb26410cf2d"></a><!-- doxytag: member="sc::R12IntEvalInfo::ref" ref="3e587a1e15a8d7c312d83fb26410cf2d" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1SCF.html">SCF</a> > </td><td class="memItemRight" valign="bottom"><b>ref</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="742fbe039ce23e74799347ee69ef60fe"></a><!-- doxytag: member="sc::R12IntEvalInfo::integral" ref="742fbe039ce23e74799347ee69ef60fe" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1Integral.html">Integral</a> > </td><td class="memItemRight" valign="bottom"><b>integral</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="8fd37ec16c284be566ce650927b25c9e"></a><!-- doxytag: member="sc::R12IntEvalInfo::basis" ref="8fd37ec16c284be566ce650927b25c9e" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#8fd37ec16c284be566ce650927b25c9e">basis</a> () const </td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the orbital basis set (OBS) object. <br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="10158e18a11e53de13d2e6800c0fa133"></a><!-- doxytag: member="sc::R12IntEvalInfo::basis_vir" ref="10158e18a11e53de13d2e6800c0fa133" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#10158e18a11e53de13d2e6800c0fa133">basis_vir</a> () const </td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the virtuals basis set (VBS) object. <br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="658ad4bd3977b3e02849c083edc761b8"></a><!-- doxytag: member="sc::R12IntEvalInfo::basis_ri" ref="658ad4bd3977b3e02849c083edc761b8" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#658ad4bd3977b3e02849c083edc761b8">basis_ri</a> () const </td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the resolution-of-the-identity basis set (RIBS) object. <br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="013bf7342c761244291f9483bf847cc6"></a><!-- doxytag: member="sc::R12IntEvalInfo::matrixkit" ref="013bf7342c761244291f9483bf847cc6" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1SCMatrixKit.html">SCMatrixKit</a> > </td><td class="memItemRight" valign="bottom"><b>matrixkit</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="46221912699917433d7d17bf2b4222d5"></a><!-- doxytag: member="sc::R12IntEvalInfo::mem" ref="46221912699917433d7d17bf2b4222d5" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MemoryGrp.html">MemoryGrp</a> > </td><td class="memItemRight" valign="bottom"><b>mem</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="1cc7160d2a041a3b7e0de261728aad48"></a><!-- doxytag: member="sc::R12IntEvalInfo::msg" ref="1cc7160d2a041a3b7e0de261728aad48" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MessageGrp.html">MessageGrp</a> > </td><td class="memItemRight" valign="bottom"><b>msg</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="6f3df14abcb535db8964ade1ae1baee4"></a><!-- doxytag: member="sc::R12IntEvalInfo::thr" ref="6f3df14abcb535db8964ade1ae1baee4" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1ThreadGrp.html">ThreadGrp</a> > </td><td class="memItemRight" valign="bottom"><b>thr</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="8165978b7f00b46969d06d32e630754a"></a><!-- doxytag: member="sc::R12IntEvalInfo::dynamic" ref="8165978b7f00b46969d06d32e630754a" args="() const " --> bool </td><td class="memItemRight" valign="bottom"><b>dynamic</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="fc9e159367d222aeebe7ffd476a005fb"></a><!-- doxytag: member="sc::R12IntEvalInfo::print_percent" ref="fc9e159367d222aeebe7ffd476a005fb" args="() const " --> double </td><td class="memItemRight" valign="bottom"><b>print_percent</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="de65ae02559ec864ebe2b216c2450502"></a><!-- doxytag: member="sc::R12IntEvalInfo::debug_level" ref="de65ae02559ec864ebe2b216c2450502" args="() const " --> int </td><td class="memItemRight" valign="bottom"><b>debug_level</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="98099c21e5410e7b057186f74ed646cc"></a><!-- doxytag: member="sc::R12IntEvalInfo::ints_method" ref="98099c21e5410e7b057186f74ed646cc" args="() const " --> const <a class="el" href="classsc_1_1R12IntEvalInfo.html#6f63534d8461bac0939fd69c236e8c8b">StoreMethod</a> </td><td class="memItemRight" valign="bottom"><b>ints_method</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="fa1cea34a24744b19ac18ebb3cf23f3c"></a><!-- doxytag: member="sc::R12IntEvalInfo::ints_file" ref="fa1cea34a24744b19ac18ebb3cf23f3c" args="() const " --> const std::string & </td><td class="memItemRight" valign="bottom"><b>ints_file</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="da96ba4906ed95bbc09bff3cebe8d424"></a><!-- doxytag: member="sc::R12IntEvalInfo::memory" ref="da96ba4906ed95bbc09bff3cebe8d424" args="() const " --> const size_t </td><td class="memItemRight" valign="bottom"><b>memory</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ea18623312d31046c434ae7e577f3827"></a><!-- doxytag: member="sc::R12IntEvalInfo::nocc" ref="ea18623312d31046c434ae7e577f3827" args="() const " --> const int </td><td class="memItemRight" valign="bottom"><b>nocc</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="49940a176a0d138c2875d2817031863e"></a><!-- doxytag: member="sc::R12IntEvalInfo::nocc_act" ref="49940a176a0d138c2875d2817031863e" args="() const " --> const int </td><td class="memItemRight" valign="bottom"><b>nocc_act</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="92d2a1c1eef3d1951e6364cebfab0f2d"></a><!-- doxytag: member="sc::R12IntEvalInfo::nfzc" ref="92d2a1c1eef3d1951e6364cebfab0f2d" args="() const " --> const int </td><td class="memItemRight" valign="bottom"><b>nfzc</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="229ec563df79604fd760a8d2cdcdcd3e"></a><!-- doxytag: member="sc::R12IntEvalInfo::nvir" ref="229ec563df79604fd760a8d2cdcdcd3e" args="() const " --> const int </td><td class="memItemRight" valign="bottom"><b>nvir</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="19eaa86f895be193316fc46c6bb90ff1"></a><!-- doxytag: member="sc::R12IntEvalInfo::nvir_act" ref="19eaa86f895be193316fc46c6bb90ff1" args="() const " --> const int </td><td class="memItemRight" valign="bottom"><b>nvir_act</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="dc4366564509e91c6b16f4dbdcdaab3a"></a><!-- doxytag: member="sc::R12IntEvalInfo::nfzv" ref="dc4366564509e91c6b16f4dbdcdaab3a" args="() const " --> const int </td><td class="memItemRight" valign="bottom"><b>nfzv</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="4259554b0c5de1a6501c6da781db9e07"></a><!-- doxytag: member="sc::R12IntEvalInfo::abs_method" ref="4259554b0c5de1a6501c6da781db9e07" args="() const " --> LinearR12::ABSMethod </td><td class="memItemRight" valign="bottom"><b>abs_method</b> () const </td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="56b3d67276db8a2fe4f0c7fe30e24e6c"></a><!-- doxytag: member="sc::R12IntEvalInfo::mo_space" ref="56b3d67276db8a2fe4f0c7fe30e24e6c" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#56b3d67276db8a2fe4f0c7fe30e24e6c">mo_space</a> () const </td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> object for symmetry-blocked MOs in OBS. <br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="d9d6739d34754bf582e968dcbfac74d2"></a><!-- doxytag: member="sc::R12IntEvalInfo::obs_space" ref="d9d6739d34754bf582e968dcbfac74d2" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#d9d6739d34754bf582e968dcbfac74d2">obs_space</a> () const </td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> object for energy-sorted MOs in OBS. <br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="c3cd700d94006c8394a90a8e057d53da"></a><!-- doxytag: member="sc::R12IntEvalInfo::act_occ_space" ref="c3cd700d94006c8394a90a8e057d53da" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#c3cd700d94006c8394a90a8e057d53da">act_occ_space</a> () const </td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> object for the active occupied MOs. <br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="74449aba17b0744e6833cbecb4f87cbe"></a><!-- doxytag: member="sc::R12IntEvalInfo::act_vir_space" ref="74449aba17b0744e6833cbecb4f87cbe" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#74449aba17b0744e6833cbecb4f87cbe">act_vir_space</a> () const </td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> object for the active unoccupied MOs. <br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="36a3ebdbf56e40102db93e8f3bb60e59"></a><!-- doxytag: member="sc::R12IntEvalInfo::occ_space" ref="36a3ebdbf56e40102db93e8f3bb60e59" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#36a3ebdbf56e40102db93e8f3bb60e59">occ_space</a> () const </td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> object for all occupied MOs sorted by energy. <br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="6005edf70cdb7cb1718249289c634afe"></a><!-- doxytag: member="sc::R12IntEvalInfo::occ_space_symblk" ref="6005edf70cdb7cb1718249289c634afe" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#6005edf70cdb7cb1718249289c634afe">occ_space_symblk</a> () const </td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> object for all occupied MOs symmetry-blocked. <br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="d912ec74f15d8a20bdadd01a24198c02"></a><!-- doxytag: member="sc::R12IntEvalInfo::vir_space" ref="d912ec74f15d8a20bdadd01a24198c02" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#d912ec74f15d8a20bdadd01a24198c02">vir_space</a> () const </td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> object for all unoccupied MOs ordered by energy. <br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="c235b78367333a4d8b6488d9dbe84d36"></a><!-- doxytag: member="sc::R12IntEvalInfo::vir_space_symblk" ref="c235b78367333a4d8b6488d9dbe84d36" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#c235b78367333a4d8b6488d9dbe84d36">vir_space_symblk</a> () const </td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> object for all unoccupied MOs ordered by symmetry. <br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="b469db942ac1a8a1a10c7f4926f2b545"></a><!-- doxytag: member="sc::R12IntEvalInfo::abs_space" ref="b469db942ac1a8a1a10c7f4926f2b545" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#b469db942ac1a8a1a10c7f4926f2b545">abs_space</a> () const </td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> object for ABS. <br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="813d731e3ec55570ffa680d4cf865939"></a><!-- doxytag: member="sc::R12IntEvalInfo::ribs_space" ref="813d731e3ec55570ffa680d4cf865939" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#813d731e3ec55570ffa680d4cf865939">ribs_space</a> () const </td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> object for RI-BS. <br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="25d9e771663861d3fc18647667d8f22f"></a><!-- doxytag: member="sc::R12IntEvalInfo::tfactory" ref="25d9e771663861d3fc18647667d8f22f" args="() const " --> <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIntsTransformFactory.html">MOIntsTransformFactory</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#25d9e771663861d3fc18647667d8f22f">tfactory</a> () const </td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the <a class="el" href="classsc_1_1MOIntsTransformFactory.html" title="MOIntsTransformFactory is a factory that produces MOIntsTransform objects.">MOIntsTransformFactory</a> object. <br></td></tr> <tr><td colspan="2"><br><h2>Static Public Member Functions</h2></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="d5a4980f08898c7612ac1fb9f20ef9f1"></a><!-- doxytag: member="sc::R12IntEvalInfo::orthog_comp" ref="d5a4980f08898c7612ac1fb9f20ef9f1" args="(const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, const std::string &name, double lindep_tol)" --> static <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#d5a4980f08898c7612ac1fb9f20ef9f1">orthog_comp</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > &space1, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > &space2, const std::string &name, double lindep_tol)</td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight"><a class="el" href="classsc_1_1Compute.html" title="The Compute class provides a means of keeping results up to date.">Compute</a> subspace of space2 which is orthogonal complement to space1. <br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top">static <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#0165dd14e7847bcbe9c25f46e38c4487">orthogonalize</a> (const std::string &name, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > &bs, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1Integral.html">Integral</a> > &integral, <a class="el" href="classsc_1_1OverlapOrthog.html#202296c10927945e6c0f461e1b4baf5e">OverlapOrthog::OrthogMethod</a> orthog_method, double lindep_tol, int &nlindep)</td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight"><a class="el" href="classsc_1_1Compute.html" title="The Compute class provides a means of keeping results up to date.">Compute</a> span of bs and create corresponding mospace referred to by name. <a href="#0165dd14e7847bcbe9c25f46e38c4487"></a><br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top">static <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#3c131369c25541e1b6518d1cd22f5c48">gen_project</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > &space1, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > &space2, const std::string &name, double lindep_tol)</td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight">Project space1 on space2. <a href="#3c131369c25541e1b6518d1cd22f5c48"></a><br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="67c5c47405eee64f5f282385fc7e657b"></a><!-- doxytag: member="sc::R12IntEvalInfo::compute_overlap_ints" ref="67c5c47405eee64f5f282385fc7e657b" args="(const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, RefSCMatrix &S)" --> static void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#67c5c47405eee64f5f282385fc7e657b">compute_overlap_ints</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > &space1, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > &space2, <a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a> &S)</td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight"><a class="el" href="classsc_1_1Compute.html" title="The Compute class provides a means of keeping results up to date.">Compute</a> overlap matrices in the basis of space1 and space2. <br></td></tr> <tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="d3db4f7d59a824857489ea06d3c82887"></a><!-- doxytag: member="sc::R12IntEvalInfo::compute_multipole_ints" ref="d3db4f7d59a824857489ea06d3c82887" args="(const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, RefSCMatrix &MX, RefSCMatrix &MY, RefSCMatrix &MZ, RefSCMatrix &MXX, RefSCMatrix &MYY, RefSCMatrix &MZZ)" --> static void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1R12IntEvalInfo.html#d3db4f7d59a824857489ea06d3c82887">compute_multipole_ints</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > &space1, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > &space2, <a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a> &MX, <a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a> &MY, <a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a> &MZ, <a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a> &MXX, <a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a> &MYY, <a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a> &MZZ)</td></tr> <tr><td class="mdescLeft"> </td><td class="mdescRight"><a class="el" href="classsc_1_1Compute.html" title="The Compute class provides a means of keeping results up to date.">Compute</a> electric dipole and quadrupole moment matrices in the basis of space1 and space2. <br></td></tr> </table> <hr><a name="_details"></a><h2>Detailed Description</h2> Class <a class="el" href="classsc_1_1R12IntEvalInfo.html" title="Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators...">R12IntEvalInfo</a> contains information necessary for R12 intermediate evaluators. <hr><h2>Member Function Documentation</h2> <a class="anchor" name="3c131369c25541e1b6518d1cd22f5c48"></a><!-- doxytag: member="sc::R12IntEvalInfo::gen_project" ref="3c131369c25541e1b6518d1cd22f5c48" args="(const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, const std::string &name, double lindep_tol)" --> <div class="memitem"> <div class="memproto"> <table class="memname"> <tr> <td class="memname">static <a class="el" href="classsc_1_1Ref.html">Ref</a><<a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a>> sc::R12IntEvalInfo::gen_project </td> <td>(</td> <td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > & </td> <td class="paramname"> <em>space1</em>, </td> </tr> <tr> <td class="paramkey"></td> <td></td> <td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > & </td> <td class="paramname"> <em>space2</em>, </td> </tr> <tr> <td class="paramkey"></td> <td></td> <td class="paramtype">const std::string & </td> <td class="paramname"> <em>name</em>, </td> </tr> <tr> <td class="paramkey"></td> <td></td> <td class="paramtype">double </td> <td class="paramname"> <em>lindep_tol</em></td><td> </td> </tr> <tr> <td></td> <td>)</td> <td></td><td></td><td><code> [static]</code></td> </tr> </table> </div> <div class="memdoc"> <p> Project space1 on space2. <p> This routine computes X2 such that C1.S12.X2 = I, where I is identity matrix and X2 spans subspace of space2. X2 is returned. </div> </div><p> <a class="anchor" name="0165dd14e7847bcbe9c25f46e38c4487"></a><!-- doxytag: member="sc::R12IntEvalInfo::orthogonalize" ref="0165dd14e7847bcbe9c25f46e38c4487" args="(const std::string &name, const Ref< GaussianBasisSet > &bs, const Ref< Integral > &integral, OverlapOrthog::OrthogMethod orthog_method, double lindep_tol, int &nlindep)" --> <div class="memitem"> <div class="memproto"> <table class="memname"> <tr> <td class="memname">static <a class="el" href="classsc_1_1Ref.html">Ref</a><<a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a>> sc::R12IntEvalInfo::orthogonalize </td> <td>(</td> <td class="paramtype">const std::string & </td> <td class="paramname"> <em>name</em>, </td> </tr> <tr> <td class="paramkey"></td> <td></td> <td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > & </td> <td class="paramname"> <em>bs</em>, </td> </tr> <tr> <td class="paramkey"></td> <td></td> <td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1Integral.html">Integral</a> > & </td> <td class="paramname"> <em>integral</em>, </td> </tr> <tr> <td class="paramkey"></td> <td></td> <td class="paramtype"><a class="el" href="classsc_1_1OverlapOrthog.html#202296c10927945e6c0f461e1b4baf5e">OverlapOrthog::OrthogMethod</a> </td> <td class="paramname"> <em>orthog_method</em>, </td> </tr> <tr> <td class="paramkey"></td> <td></td> <td class="paramtype">double </td> <td class="paramname"> <em>lindep_tol</em>, </td> </tr> <tr> <td class="paramkey"></td> <td></td> <td class="paramtype">int & </td> <td class="paramname"> <em>nlindep</em></td><td> </td> </tr> <tr> <td></td> <td>)</td> <td></td><td></td><td><code> [static]</code></td> </tr> </table> </div> <div class="memdoc"> <p> <a class="el" href="classsc_1_1Compute.html" title="The Compute class provides a means of keeping results up to date.">Compute</a> span of bs and create corresponding mospace referred to by name. <p> Number linear dependencies is returned in nlindep </div> </div><p> <a class="anchor" name="19960f7d5c13bb9348971e920ccfd5e0"></a><!-- doxytag: member="sc::R12IntEvalInfo::save_data_state" ref="19960f7d5c13bb9348971e920ccfd5e0" args="(StateOut &)" --> <div class="memitem"> <div class="memproto"> <table class="memname"> <tr> <td class="memname">void sc::R12IntEvalInfo::save_data_state </td> <td>(</td> <td class="paramtype"><a class="el" href="classsc_1_1StateOut.html">StateOut</a> & </td> <td class="paramname"> </td> <td> ) </td> <td><code> [virtual]</code></td> </tr> </table> </div> <div class="memdoc"> <p> Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a> CTOR initializes them. <p> This must be implemented by the derived class if the class has data. <p>Reimplemented from <a class="el" href="classsc_1_1SavableState.html#f9e0c212322d3c0f43e2dcb33e111acf">sc::SavableState</a>.</p> </div> </div><p> <a class="anchor" name="d43af65917eb503981c8260085b789c4"></a><!-- doxytag: member="sc::R12IntEvalInfo::set_absmethod" ref="d43af65917eb503981c8260085b789c4" args="(LinearR12::ABSMethod abs_method)" --> <div class="memitem"> <div class="memproto"> <table class="memname"> <tr> <td class="memname">void sc::R12IntEvalInfo::set_absmethod </td> <td>(</td> <td class="paramtype">LinearR12::ABSMethod </td> <td class="paramname"> <em>abs_method</em> </td> <td> ) </td> <td></td> </tr> </table> </div> <div class="memdoc"> <p> Sets the ABS approach to be used (ABS or CABS). <p> Default depends on how the object was constructed. </div> </div><p> <a class="anchor" name="453440bbd98e6f549840ab792120f0fe"></a><!-- doxytag: member="sc::R12IntEvalInfo::set_dynamic" ref="453440bbd98e6f549840ab792120f0fe" args="(bool dynamic)" --> <div class="memitem"> <div class="memproto"> <table class="memname"> <tr> <td class="memname">void sc::R12IntEvalInfo::set_dynamic </td> <td>(</td> <td class="paramtype">bool </td> <td class="paramname"> <em>dynamic</em> </td> <td> ) </td> <td><code> [inline]</code></td> </tr> </table> </div> <div class="memdoc"> <p> Sets whether to use dynamic load balancing in parallel MO transformations. <p> Default is no </div> </div><p> <a class="anchor" name="c24f7638c4e3d83e312ba3e277173b0a"></a><!-- doxytag: member="sc::R12IntEvalInfo::set_ints_file" ref="c24f7638c4e3d83e312ba3e277173b0a" args="(const std::string &filename)" --> <div class="memitem"> <div class="memproto"> <table class="memname"> <tr> <td class="memname">void sc::R12IntEvalInfo::set_ints_file </td> <td>(</td> <td class="paramtype">const std::string & </td> <td class="paramname"> <em>filename</em> </td> <td> ) </td> <td><code> [inline]</code></td> </tr> </table> </div> <div class="memdoc"> <p> Sets name of the file used to store transformed integrals. <p> Default depends on how the object was constructed. </div> </div><p> <a class="anchor" name="723b925a6dd6d8e437c93ea087aba742"></a><!-- doxytag: member="sc::R12IntEvalInfo::set_ints_method" ref="723b925a6dd6d8e437c93ea087aba742" args="(const StoreMethod method)" --> <div class="memitem"> <div class="memproto"> <table class="memname"> <tr> <td class="memname">void sc::R12IntEvalInfo::set_ints_method </td> <td>(</td> <td class="paramtype">const <a class="el" href="classsc_1_1R12IntEvalInfo.html#6f63534d8461bac0939fd69c236e8c8b">StoreMethod</a> </td> <td class="paramname"> <em>method</em> </td> <td> ) </td> <td><code> [inline]</code></td> </tr> </table> </div> <div class="memdoc"> <p> Sets the method of storing transformed MO integrals. <p> Default depends on how the object was constructed. </div> </div><p> <a class="anchor" name="d3ad64a638e8b93d533d578bc1505dd6"></a><!-- doxytag: member="sc::R12IntEvalInfo::set_memory" ref="d3ad64a638e8b93d533d578bc1505dd6" args="(const size_t nbytes)" --> <div class="memitem"> <div class="memproto"> <table class="memname"> <tr> <td class="memname">void sc::R12IntEvalInfo::set_memory </td> <td>(</td> <td class="paramtype">const size_t </td> <td class="paramname"> <em>nbytes</em> </td> <td> ) </td> <td></td> </tr> </table> </div> <div class="memdoc"> <p> Sets the amount of memory to use for the calculation. <p> Default is determined by DEFAULT_SC_MEMORY. </div> </div><p> <hr>The documentation for this class was generated from the following file:<ul> <li><a class="el" href="vxb__eval__info_8h_source.html">vxb_eval_info.h</a></ul> </div> <hr> <address> <small> Generated at Wed Oct 14 14:12:15 2009 for <a href="http://www.mpqc.org">MPQC</a> 2.3.1 using the documentation package <a href="http://www.doxygen.org">Doxygen</a> 1.5.9. </small> </address> </body> </html>