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<div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html">TwoBodyMOIntsTransform</a>
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<h1>sc::TwoBodyMOIntsTransform Class Reference</h1><!-- doxytag: class="sc::TwoBodyMOIntsTransform" --><!-- doxytag: inherits="sc::SavableState" --><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html" title="TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct...">TwoBodyMOIntsTransform</a> computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation.
<a href="#_details">More...</a>
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<code>#include <<a class="el" href="transform__tbint_8h_source.html">transform_tbint.h</a>></code>
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Inheritance diagram for sc::TwoBodyMOIntsTransform:</div>
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<a href="classsc_1_1TwoBodyMOIntsTransform-members.html">List of all members.</a><table border="0" cellpadding="0" cellspacing="0">
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<tr><td colspan="2"><br><h2>Classes</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">struct </td><td class="memItemRight" valign="bottom"><a class="el" href="structsc_1_1TwoBodyMOIntsTransform_1_1MOSpaces.html">MOSpaces</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Predefined enumerated type for the MO spaces. <a href="structsc_1_1TwoBodyMOIntsTransform_1_1MOSpaces.html#_details">More...</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="91e095f85878cc6615ebc65fb1f96dae"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::TwoBodyMOIntsTransform" ref="91e095f85878cc6615ebc65fb1f96dae" args="(StateIn &)" -->
</td><td class="memItemRight" valign="bottom"><b>TwoBodyMOIntsTransform</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="665d401bb12b6b2e268f973d6a744860"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::TwoBodyMOIntsTransform" ref="665d401bb12b6b2e268f973d6a744860" args="(const std::string &name, const Ref< MOIntsTransformFactory > &factory, const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, const Ref< MOIndexSpace > &space3, const Ref< MOIndexSpace > &space4)" -->
</td><td class="memItemRight" valign="bottom"><b>TwoBodyMOIntsTransform</b> (const std::string &name, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIntsTransformFactory.html">MOIntsTransformFactory</a> > &factory, 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 <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > &space3, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > &space4)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#8f60e385ee605252562586d5889f9ba2">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="#8f60e385ee605252562586d5889f9ba2"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="461e8339d01295c0b8a4bef9e96c3641"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::name" ref="461e8339d01295c0b8a4bef9e96c3641" args="() const " -->
std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#461e8339d01295c0b8a4bef9e96c3641">name</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the name of the transform. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="f2587b7820bc527af4c4340f801e2d2d"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::type" ref="f2587b7820bc527af4c4340f801e2d2d" args="() const =0" -->
virtual std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#f2587b7820bc527af4c4340f801e2d2d">type</a> () const =0</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns a short label which uniquely identifies the type of transform. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="bdda630b54e8cc24f0ff4199d8602ac5"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::mem" ref="bdda630b54e8cc24f0ff4199d8602ac5" 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"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#bdda630b54e8cc24f0ff4199d8602ac5">mem</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the <a class="el" href="classsc_1_1MemoryGrp.html" title="The MemoryGrp abstract class provides a way of accessing distributed memory in a...">MemoryGrp</a> object. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="a0c21e6db6d38ff4ffdcc66939d9bcdb"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::msg" ref="a0c21e6db6d38ff4ffdcc66939d9bcdb" 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"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#a0c21e6db6d38ff4ffdcc66939d9bcdb">msg</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the <a class="el" href="classsc_1_1MessageGrp.html" title="The MessageGrp abstract class provides a mechanism for moving data and objects between...">MessageGrp</a> object. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="1a18716cb067239d1f07487eeefc0b45"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::ints_acc" ref="1a18716cb067239d1f07487eeefc0b45" args="() const " -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1R12IntsAcc.html">R12IntsAcc</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#1a18716cb067239d1f07487eeefc0b45">ints_acc</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the integrals accumulator object. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e9187e388151b325067891caed33d77d"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::space1" ref="e9187e388151b325067891caed33d77d" 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_1TwoBodyMOIntsTransform.html#e9187e388151b325067891caed33d77d">space1</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> object 1. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="1ffdfec1a081525155dbde14a53400b7"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::space2" ref="1ffdfec1a081525155dbde14a53400b7" 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_1TwoBodyMOIntsTransform.html#1ffdfec1a081525155dbde14a53400b7">space2</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> object 2. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="532fd1445862c9dec0052b304f202e8f"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::space3" ref="532fd1445862c9dec0052b304f202e8f" 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_1TwoBodyMOIntsTransform.html#532fd1445862c9dec0052b304f202e8f">space3</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> object 3. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="c551c606b1a5d44efaff862c8ae8a3a3"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::space4" ref="c551c606b1a5d44efaff862c8ae8a3a3" 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_1TwoBodyMOIntsTransform.html#c551c606b1a5d44efaff862c8ae8a3a3">space4</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> object 4. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e91e3054b4bc547913d49fa26151eff1"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::print_percent" ref="e91e3054b4bc547913d49fa26151eff1" args="() const " -->
double </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#e91e3054b4bc547913d49fa26151eff1">print_percent</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the update print frequency. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="b08d505cc6a27293be8714d3472349fb"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::batchsize" ref="b08d505cc6a27293be8714d3472349fb" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#b08d505cc6a27293be8714d3472349fb">batchsize</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the batchsize for each pass of the transformation. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="0faed5d83944d70bfd234a755fe72f86"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::debug" ref="0faed5d83944d70bfd234a755fe72f86" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#0faed5d83944d70bfd234a755fe72f86">debug</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the debug level. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="37cbb535a67e6e8d7a5c1dbbdb57518a"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::dynamic" ref="37cbb535a67e6e8d7a5c1dbbdb57518a" args="() const " -->
bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#37cbb535a67e6e8d7a5c1dbbdb57518a">dynamic</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns whether to use dynamic load balancing. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="3b61463fca26694b8cd32b90c996e3c6"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::num_te_types" ref="3b61463fca26694b8cd32b90c996e3c6" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#3b61463fca26694b8cd32b90c996e3c6">num_te_types</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the number of types of two body integrals computed. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">virtual const size_t </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#8eda9325e32664d08853882ea4494d5f">memgrp_blksize</a> () const =0</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the number of bytes allocated for each ij-block of integrals of one type in <a class="el" href="classsc_1_1MemoryGrp.html" title="The MemoryGrp abstract class provides a way of accessing distributed memory in a...">MemoryGrp</a>. <a href="#8eda9325e32664d08853882ea4494d5f"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="42e8dd9e346fc11df987ce043d5e3979"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::set_top_mole" ref="42e8dd9e346fc11df987ce043d5e3979" args="(const Ref< MolecularEnergy > &top_mole)" -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#42e8dd9e346fc11df987ce043d5e3979">set_top_mole</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MolecularEnergy.html">MolecularEnergy</a> > &top_mole)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Specifies the top-level <a class="el" href="classsc_1_1MolecularEnergy.html" title="The MolecularEnergy abstract class inherits from the Function class.">MolecularEnergy</a> object to use for checkpointing. <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_1TwoBodyMOIntsTransform.html#4d0bc0e1868b9271194c1e2c52ba2491">set_num_te_types</a> (const int num_te_types)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Specifies how many integral types computed by <a class="el" href="classsc_1_1TwoBodyInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyInt</a> to be transformed Default is 1. <a href="#4d0bc0e1868b9271194c1e2c52ba2491"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="f305cd34c4c18b072e9a403dbb14e6c8"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::set_memory" ref="f305cd34c4c18b072e9a403dbb14e6c8" args="(const size_t memory)" -->
void </td><td class="memItemRight" valign="bottom"><b>set_memory</b> (const size_t memory)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ec648e91c176265e87aa4c1302d3b78a"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::set_debug" ref="ec648e91c176265e87aa4c1302d3b78a" args="(int debug)" -->
void </td><td class="memItemRight" valign="bottom"><b>set_debug</b> (int debug)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="4aeebd027bf197ee9ce998d74e115b58"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::set_dynamic" ref="4aeebd027bf197ee9ce998d74e115b58" args="(bool dynamic)" -->
void </td><td class="memItemRight" valign="bottom"><b>set_dynamic</b> (bool dynamic)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="84c735d03c220c06f449c37ad06c636c"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::set_print_percent" ref="84c735d03c220c06f449c37ad06c636c" args="(double print_percent)" -->
void </td><td class="memItemRight" valign="bottom"><b>set_print_percent</b> (double print_percent)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="aba6d38bf0b44c0e4c32f1ba0dabc2c4"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::compute" ref="aba6d38bf0b44c0e4c32f1ba0dabc2c4" args="()=0" -->
virtual void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#aba6d38bf0b44c0e4c32f1ba0dabc2c4">compute</a> ()=0</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Computes transformed integrals. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e674d2f85fe2a7497f5a4ecbd594e972"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::check_int_symm" ref="e674d2f85fe2a7497f5a4ecbd594e972" args="(double threshold=TwoBodyMOIntsTransform::zero_integral) const =0" -->
virtual void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#e674d2f85fe2a7497f5a4ecbd594e972">check_int_symm</a> (double threshold=<a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#52ec101c5b8de59661efe6ac463385b0">TwoBodyMOIntsTransform::zero_integral</a>) const =0 throw (ProgrammingError)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Check symmetry of transformed integrals. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="cdba3d69a407397be3bfa8ceb2ae0aa2"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::obsolete" ref="cdba3d69a407397be3bfa8ceb2ae0aa2" args="()" -->
virtual void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#cdba3d69a407397be3bfa8ceb2ae0aa2">obsolete</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Make the transform obsolete. Next call to <a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#aba6d38bf0b44c0e4c32f1ba0dabc2c4" title="Computes transformed integrals.">compute()</a> will recompute. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="classsc_1_1DistShellPair_1_1SharedData.html">DistShellPair::SharedData</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#027d8b516fc18701d7144fb7eb64bff9">shell_pair_data</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns a that data that must be shared between all <a class="el" href="classsc_1_1DistShellPair.html" title="Distributes shell pairs either statically or dynamically.">DistShellPair</a> objects. <a href="#027d8b516fc18701d7144fb7eb64bff9"></a><br></td></tr>
<tr><td colspan="2"><br><h2>Protected Member Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="f254db373ddf31e085ba79a1a2819e96"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::restart_orbital" ref="f254db373ddf31e085ba79a1a2819e96" args="() const " -->
unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#f254db373ddf31e085ba79a1a2819e96">restart_orbital</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">returns index in range of space1_ where to start the transformation <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="a7b1c7a33450e198fa5cfcfadcb8100f"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::init_vars" ref="a7b1c7a33450e198fa5cfcfadcb8100f" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>init_vars</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="5a0b96b18756452794214e62bef2e4c1"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::reinit_acc" ref="5a0b96b18756452794214e62bef2e4c1" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>reinit_acc</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="7079268c1e315f8b40ed5f59d9072a0a"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::alloc_mem" ref="7079268c1e315f8b40ed5f59d9072a0a" args="(const size_t localmem)" -->
void </td><td class="memItemRight" valign="bottom"><b>alloc_mem</b> (const size_t localmem)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="adf85560c7dfca759b2e346675df0eea"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::dealloc_mem" ref="adf85560c7dfca759b2e346675df0eea" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>dealloc_mem</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="8241fa596d593adc5ba42d4673e7617d"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::compute_transform_batchsize_" ref="8241fa596d593adc5ba42d4673e7617d" args="(size_t mem_static, int rank_i)" -->
int </td><td class="memItemRight" valign="bottom"><b>compute_transform_batchsize_</b> (size_t mem_static, int rank_i)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#78646eaaa87a0def20ff5de6d91b2b8c">memory_report</a> (std::ostream &os=ExEnv::out0()) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Generates a report on memory for the transform : user-specified limits, projected and actual use. <a href="#78646eaaa87a0def20ff5de6d91b2b8c"></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_1TwoBodyMOIntsTransform.html#28f0111653cb40cda24c3e187729710c">mospace_report</a> (std::ostream &os=ExEnv::out0()) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Generates a report on MO spaces for the transform. <a href="#28f0111653cb40cda24c3e187729710c"></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_1TwoBodyMOIntsTransform.html#6c954368b16f15f38742c168218a64a1">print_header</a> (std::ostream &os=ExEnv::out0()) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Prints out standard header. <a href="#6c954368b16f15f38742c168218a64a1"></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_1TwoBodyMOIntsTransform.html#97e8fd8c03eaca3aafb8692e1a45ce15">print_footer</a> (std::ostream &os=ExEnv::out0()) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Prints out standard footer. <a href="#97e8fd8c03eaca3aafb8692e1a45ce15"></a><br></td></tr>
<tr><td colspan="2"><br><h2>Static Protected Member Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="0a12a7ec3d553586cc3af202e747715e"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::compute_nij" ref="0a12a7ec3d553586cc3af202e747715e" args="(const int rank_i, const int rank_j, const int nproc, const int me)" -->
static int </td><td class="memItemRight" valign="bottom"><b>compute_nij</b> (const int rank_i, const int rank_j, const int nproc, const int me)</td></tr>
<tr><td colspan="2"><br><h2>Protected Attributes</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="62942bcbce2ea4758b159446f85afad3"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::name_" ref="62942bcbce2ea4758b159446f85afad3" args="" -->
std::string </td><td class="memItemRight" valign="bottom"><b>name_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9f655fce744a6c851ec64e7346b4cf13"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::factory_" ref="9f655fce744a6c851ec64e7346b4cf13" args="" -->
<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"><b>factory_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="3d4dea8ffc1e3e1df9065466ae198570"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::top_mole_" ref="3d4dea8ffc1e3e1df9065466ae198570" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MolecularEnergy.html">MolecularEnergy</a> > </td><td class="memItemRight" valign="bottom"><b>top_mole_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="624386b3750e3571a1bf63bcd02dfcfd"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::msg_" ref="624386b3750e3571a1bf63bcd02dfcfd" args="" -->
<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></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="aa169bac7c779d92af37fd1d3fe7d6e0"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::mem_" ref="aa169bac7c779d92af37fd1d3fe7d6e0" args="" -->
<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></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="b643e4ab470c99b9cc1db1dee31d9c1b"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::thr_" ref="b643e4ab470c99b9cc1db1dee31d9c1b" args="" -->
<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></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="34b2f4169683c197112a41a4a763a7e2"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::ints_acc_" ref="34b2f4169683c197112a41a4a763a7e2" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1R12IntsAcc.html">R12IntsAcc</a> > </td><td class="memItemRight" valign="bottom"><b>ints_acc_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="631f69d2cdc8acee8fb176381c7ac3d6"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::space1_" ref="631f69d2cdc8acee8fb176381c7ac3d6" args="" -->
<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"><b>space1_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="5b256381b3813d87e3661e7c934b8f67"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::space2_" ref="5b256381b3813d87e3661e7c934b8f67" args="" -->
<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"><b>space2_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="74581a8bacb383a03b71482a55d89c46"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::space3_" ref="74581a8bacb383a03b71482a55d89c46" args="" -->
<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"><b>space3_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ad1a27666644c870aba4ef0910fbbcae"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::space4_" ref="ad1a27666644c870aba4ef0910fbbcae" args="" -->
<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"><b>space4_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9071e0bf389c96040987a731f98fa2bc"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::num_te_types_" ref="9071e0bf389c96040987a731f98fa2bc" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>num_te_types_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="dd724c39c25bc04416eaaee5f6344994"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::memory_" ref="dd724c39c25bc04416eaaee5f6344994" args="" -->
size_t </td><td class="memItemRight" valign="bottom"><b>memory_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="bdf046c749cad5778ee779fed91a4a78"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::dynamic_" ref="bdf046c749cad5778ee779fed91a4a78" args="" -->
bool </td><td class="memItemRight" valign="bottom"><b>dynamic_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="246a23d0b63c1d7ade822dea9457039c"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::print_percent_" ref="246a23d0b63c1d7ade822dea9457039c" args="" -->
double </td><td class="memItemRight" valign="bottom"><b>print_percent_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="f5554f506a549569f9baf87e513053db"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::spdata_" ref="f5554f506a549569f9baf87e513053db" args="" -->
<a class="el" href="classsc_1_1DistShellPair_1_1SharedData.html">DistShellPair::SharedData</a> </td><td class="memItemRight" valign="bottom"><b>spdata_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="bd4ba5116ae25a47d2dae533efbffeca"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::debug_" ref="bd4ba5116ae25a47d2dae533efbffeca" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>debug_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="4c9518604d2422d3d89c0fc3f11d36f5"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::ints_method_" ref="4c9518604d2422d3d89c0fc3f11d36f5" args="" -->
<a class="el" href="classsc_1_1MOIntsTransformFactory.html#79bd8efff290f0ad710cad089c944311">MOIntsTransformFactory::StoreMethod</a> </td><td class="memItemRight" valign="bottom"><b>ints_method_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="982b752955cf0c82278b237bbc5251a6"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::file_prefix_" ref="982b752955cf0c82278b237bbc5251a6" args="" -->
std::string </td><td class="memItemRight" valign="bottom"><b>file_prefix_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="d2827a316112ad4c92a44eb5bfd3e09c"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::mem_static_" ref="d2827a316112ad4c92a44eb5bfd3e09c" args="" -->
size_t </td><td class="memItemRight" valign="bottom"><b>mem_static_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="af44bc204768f47b9f1fd105859564e6"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::batchsize_" ref="af44bc204768f47b9f1fd105859564e6" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>batchsize_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="b94fdfec4f4881d216b1935cc0d8176a"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::npass_" ref="b94fdfec4f4881d216b1935cc0d8176a" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>npass_</b></td></tr>
<tr><td colspan="2"><br><h2>Static Protected Attributes</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">static const double </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#52ec101c5b8de59661efe6ac463385b0">zero_integral</a> = 1.0e-12</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">By default, integrals smaller than zero_integral are considered zero. <a href="#52ec101c5b8de59661efe6ac463385b0"></a><br></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
<a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html" title="TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct...">TwoBodyMOIntsTransform</a> computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation.
<p>
<hr><h2>Member Function Documentation</h2>
<a class="anchor" name="8eda9325e32664d08853882ea4494d5f"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::memgrp_blksize" ref="8eda9325e32664d08853882ea4494d5f" args="() const =0" -->
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<td class="memname">virtual const size_t sc::TwoBodyMOIntsTransform::memgrp_blksize </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> const<code> [pure virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Returns the number of bytes allocated for each ij-block of integrals of one type in <a class="el" href="classsc_1_1MemoryGrp.html" title="The MemoryGrp abstract class provides a way of accessing distributed memory in a...">MemoryGrp</a>.
<p>
It's guaranteed to be divisible by sizeof(double).
<p>Implemented in <a class="el" href="classsc_1_1TwoBodyMOIntsTransform__ijxy.html#550dfc8a8bda6a9a6208fa181c667a9c">sc::TwoBodyMOIntsTransform_ijxy</a>, <a class="el" href="classsc_1_1TwoBodyMOIntsTransform__ikjy.html#67c39a9184c0fd08bb9a50eecd9f1199">sc::TwoBodyMOIntsTransform_ikjy</a>, and <a class="el" href="classsc_1_1TwoBodyMOIntsTransform__ixjy.html#650797957e965a969d125fc737c3299c">sc::TwoBodyMOIntsTransform_ixjy</a>.</p>
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</div><p>
<a class="anchor" name="78646eaaa87a0def20ff5de6d91b2b8c"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::memory_report" ref="78646eaaa87a0def20ff5de6d91b2b8c" args="(std::ostream &os=ExEnv::out0()) const " -->
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<td class="memname">void sc::TwoBodyMOIntsTransform::memory_report </td>
<td>(</td>
<td class="paramtype">std::ostream & </td>
<td class="paramname"> <em>os</em> = <code>ExEnv::out0()</code> </td>
<td> ) </td>
<td> const<code> [protected]</code></td>
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</div>
<div class="memdoc">
<p>
Generates a report on memory for the transform : user-specified limits, projected and actual use.
<p>
Assumes formatting info from <a class="el" href="classsc_1_1ExEnv.html#360216acd1f990e999c0ed46cb350b1f" title="Return an ostream that writes from node 0.">ExEnv::out0()</a>.
</div>
</div><p>
<a class="anchor" name="28f0111653cb40cda24c3e187729710c"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::mospace_report" ref="28f0111653cb40cda24c3e187729710c" args="(std::ostream &os=ExEnv::out0()) const " -->
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<td class="memname">void sc::TwoBodyMOIntsTransform::mospace_report </td>
<td>(</td>
<td class="paramtype">std::ostream & </td>
<td class="paramname"> <em>os</em> = <code>ExEnv::out0()</code> </td>
<td> ) </td>
<td> const<code> [protected]</code></td>
</tr>
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</div>
<div class="memdoc">
<p>
Generates a report on MO spaces for the transform.
<p>
Assumes formatting info from <a class="el" href="classsc_1_1ExEnv.html#360216acd1f990e999c0ed46cb350b1f" title="Return an ostream that writes from node 0.">ExEnv::out0()</a>.
</div>
</div><p>
<a class="anchor" name="97e8fd8c03eaca3aafb8692e1a45ce15"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::print_footer" ref="97e8fd8c03eaca3aafb8692e1a45ce15" args="(std::ostream &os=ExEnv::out0()) const " -->
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<td class="memname">void sc::TwoBodyMOIntsTransform::print_footer </td>
<td>(</td>
<td class="paramtype">std::ostream & </td>
<td class="paramname"> <em>os</em> = <code>ExEnv::out0()</code> </td>
<td> ) </td>
<td> const<code> [protected]</code></td>
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<div class="memdoc">
<p>
Prints out standard footer.
<p>
Call at the end of <a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#aba6d38bf0b44c0e4c32f1ba0dabc2c4" title="Computes transformed integrals.">compute()</a>.
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</div><p>
<a class="anchor" name="6c954368b16f15f38742c168218a64a1"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::print_header" ref="6c954368b16f15f38742c168218a64a1" args="(std::ostream &os=ExEnv::out0()) const " -->
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<td class="memname">void sc::TwoBodyMOIntsTransform::print_header </td>
<td>(</td>
<td class="paramtype">std::ostream & </td>
<td class="paramname"> <em>os</em> = <code>ExEnv::out0()</code> </td>
<td> ) </td>
<td> const<code> [protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Prints out standard header.
<p>
Call at the beginning of <a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#aba6d38bf0b44c0e4c32f1ba0dabc2c4" title="Computes transformed integrals.">compute()</a>.
</div>
</div><p>
<a class="anchor" name="8f60e385ee605252562586d5889f9ba2"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::save_data_state" ref="8f60e385ee605252562586d5889f9ba2" args="(StateOut &)" -->
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<td class="memname">void sc::TwoBodyMOIntsTransform::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>
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<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>
<p>Reimplemented in <a class="el" href="classsc_1_1TwoBodyMOIntsTransform__ijxy.html#ead8c2e148b4ea56c06a80855f6fd0bb">sc::TwoBodyMOIntsTransform_ijxy</a>, <a class="el" href="classsc_1_1TwoBodyMOIntsTransform__ikjy.html#b1dc19098190df3e61e84a08fcda799e">sc::TwoBodyMOIntsTransform_ikjy</a>, and <a class="el" href="classsc_1_1TwoBodyMOIntsTransform__ixjy.html#9743b02bc4bb195ba812d11b1e5c7eca">sc::TwoBodyMOIntsTransform_ixjy</a>.</p>
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</div><p>
<a class="anchor" name="4d0bc0e1868b9271194c1e2c52ba2491"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::set_num_te_types" ref="4d0bc0e1868b9271194c1e2c52ba2491" args="(const int num_te_types)" -->
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<td class="memname">void sc::TwoBodyMOIntsTransform::set_num_te_types </td>
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<td class="paramtype">const int </td>
<td class="paramname"> <em>num_te_types</em> </td>
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Specifies how many integral types computed by <a class="el" href="classsc_1_1TwoBodyInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyInt</a> to be transformed Default is 1.
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<a class="anchor" name="027d8b516fc18701d7144fb7eb64bff9"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::shell_pair_data" ref="027d8b516fc18701d7144fb7eb64bff9" args="()" -->
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<td class="memname"><a class="el" href="classsc_1_1DistShellPair_1_1SharedData.html">DistShellPair::SharedData</a>* sc::TwoBodyMOIntsTransform::shell_pair_data </td>
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<td><code> [inline]</code></td>
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Returns a that data that must be shared between all <a class="el" href="classsc_1_1DistShellPair.html" title="Distributes shell pairs either statically or dynamically.">DistShellPair</a> objects.
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<hr><h2>Member Data Documentation</h2>
<a class="anchor" name="52ec101c5b8de59661efe6ac463385b0"></a><!-- doxytag: member="sc::TwoBodyMOIntsTransform::zero_integral" ref="52ec101c5b8de59661efe6ac463385b0" args="" -->
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<td class="memname">const double <a class="el" href="classsc_1_1TwoBodyMOIntsTransform.html#52ec101c5b8de59661efe6ac463385b0">sc::TwoBodyMOIntsTransform::zero_integral</a> = 1.0e-12<code> [static, protected]</code> </td>
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By default, integrals smaller than zero_integral are considered zero.
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This constant is only used in checking integrals, not computing them.
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<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="transform__tbint_8h_source.html">transform_tbint.h</a></ul>
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<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.
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