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<div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a>
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<h1>sc::MOIndexSpace Class Reference</h1><!-- doxytag: class="sc::MOIndexSpace" --><!-- doxytag: inherits="sc::SavableState" -->Class <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> describes a range of molecular orbitals or similar objects that are linear combinations of basis functions (e.g.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="moindexspace_8h_source.html">moindexspace.h</a>></code>
<p>
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Inheritance diagram for sc::MOIndexSpace:</div>
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<p><center><img src="classsc_1_1MOIndexSpace.png" usemap="#sc::MOIndexSpace_map" border="0" alt=""></center>
<map name="sc::MOIndexSpace_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>
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<a href="classsc_1_1MOIndexSpace-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_1MOIndexSpace.html#ca1051d574231f529511e8ebd2a936e8">IndexOrder</a> { <b>symmetry</b> = 0,
<b>energy</b> = 1,
<b>undefined</b> = 2
}</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Describes the ordering of indices. <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="438b20632e6671ea4bfda32d47cd7f12"></a><!-- doxytag: member="sc::MOIndexSpace::MOIndexSpace" ref="438b20632e6671ea4bfda32d47cd7f12" args="(StateIn &)" -->
</td><td class="memItemRight" valign="bottom"><b>MOIndexSpace</b> (<a class="el" href="classsc_1_1StateIn.html">StateIn</a> &)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MOIndexSpace.html#a3ddb3dd6164feb2f68eedc1fba50f4d">MOIndexSpace</a> (std::string name, const <a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a> &full_coefs, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > basis, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1Integral.html">Integral</a> > &integral, const vector< int > &offsets, const vector< int > &nmopi, <a class="el" href="classsc_1_1MOIndexSpace.html#ca1051d574231f529511e8ebd2a936e8">IndexOrder</a> moorder=symmetry, const <a class="el" href="classsc_1_1RefDiagSCMatrix.html">RefDiagSCMatrix</a> &evals=0)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">This function constructs an <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> from (blocked) space full_coefs. <a href="#a3ddb3dd6164feb2f68eedc1fba50f4d"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MOIndexSpace.html#78a66a6dabbfa82febc9f58ffc1df490">MOIndexSpace</a> (std::string name, const <a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a> &full_coefs, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > basis, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1Integral.html">Integral</a> > &integral, const <a class="el" href="classsc_1_1RefDiagSCMatrix.html">RefDiagSCMatrix</a> &evals, int nfzc, int nfzv, <a class="el" href="classsc_1_1MOIndexSpace.html#ca1051d574231f529511e8ebd2a936e8">IndexOrder</a> moorder=energy)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">This constructor should be used when 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 is a subspace of a full orbital space. <a href="#78a66a6dabbfa82febc9f58ffc1df490"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MOIndexSpace.html#c83775b3afbc001cb4c2005b4d0a3d67">MOIndexSpace</a> (std::string name, const <a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a> &full_coefs, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > basis, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1Integral.html">Integral</a> > &integral)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">This constructor should be used when 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 is the full orbital space. <a href="#c83775b3afbc001cb4c2005b4d0a3d67"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MOIndexSpace.html#91c8e10c18e5c75c8eb5f42a35f0cf4f">MOIndexSpace</a> (std::string name, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MOIndexSpace.html">MOIndexSpace</a> > &orig_space, const <a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a> &new_coefs, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > &new_basis)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">This constructor is a true hack introduced because I have no idea how to construct what I need. <a href="#91c8e10c18e5c75c8eb5f42a35f0cf4f"></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_1MOIndexSpace.html#ab85d02d88df26ad891a28bec9d51017">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="#ab85d02d88df26ad891a28bec9d51017"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9d7653cc93bb95235976c0a7fda6eca2"></a><!-- doxytag: member="sc::MOIndexSpace::name" ref="9d7653cc93bb95235976c0a7fda6eca2" args="() const " -->
const std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MOIndexSpace.html#9d7653cc93bb95235976c0a7fda6eca2">name</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the name of this <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a>. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="adcea3200c015a09cee4f6fa211b923a"></a><!-- doxytag: member="sc::MOIndexSpace::basis" ref="adcea3200c015a09cee4f6fa211b923a" args="() const " -->
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_1MOIndexSpace.html#adcea3200c015a09cee4f6fa211b923a">basis</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the AO basis set. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="1f5d3bf404291d08283f9f65ad43ce17"></a><!-- doxytag: member="sc::MOIndexSpace::integral" ref="1f5d3bf404291d08283f9f65ad43ce17" 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"><a class="el" href="classsc_1_1MOIndexSpace.html#1f5d3bf404291d08283f9f65ad43ce17">integral</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the integral factory used to instantiate the coefficient matrix. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="fb9eaf4aecb8c07a8395d754f018ddcc"></a><!-- doxytag: member="sc::MOIndexSpace::coefs" ref="fb9eaf4aecb8c07a8395d754f018ddcc" args="() const " -->
const <a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MOIndexSpace.html#fb9eaf4aecb8c07a8395d754f018ddcc">coefs</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the coefficient matrix. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9b6a6cf1b719a2626ee04dc0cc2a895f"></a><!-- doxytag: member="sc::MOIndexSpace::evals" ref="9b6a6cf1b719a2626ee04dc0cc2a895f" args="() const " -->
const <a class="el" href="classsc_1_1RefDiagSCMatrix.html">RefDiagSCMatrix</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MOIndexSpace.html#9b6a6cf1b719a2626ee04dc0cc2a895f">evals</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the "eigenvalues" matrix. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="562983f9f4a8af08bd73e5f98a552304"></a><!-- doxytag: member="sc::MOIndexSpace::mosym" ref="562983f9f4a8af08bd73e5f98a552304" args="() const " -->
vector< int > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MOIndexSpace.html#562983f9f4a8af08bd73e5f98a552304">mosym</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the orbital symmetry array. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="1bf1603ff85ea9e3a1b04b47b94973b9"></a><!-- doxytag: member="sc::MOIndexSpace::moorder" ref="1bf1603ff85ea9e3a1b04b47b94973b9" args="() const " -->
<a class="el" href="classsc_1_1MOIndexSpace.html#ca1051d574231f529511e8ebd2a936e8">IndexOrder</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MOIndexSpace.html#1bf1603ff85ea9e3a1b04b47b94973b9">moorder</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the order of the orbitals. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="2c83f8b24c3daac61a05cccfb3756614"></a><!-- doxytag: member="sc::MOIndexSpace::rank" ref="2c83f8b24c3daac61a05cccfb3756614" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MOIndexSpace.html#2c83f8b24c3daac61a05cccfb3756614">rank</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the rank of the space. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="481a2a4b2b0e696bd7d2313a4665b6a6"></a><!-- doxytag: member="sc::MOIndexSpace::full_rank" ref="481a2a4b2b0e696bd7d2313a4665b6a6" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MOIndexSpace.html#481a2a4b2b0e696bd7d2313a4665b6a6">full_rank</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the rank of the full space. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="16657a57e50417f2ec73db43bdfc712e"></a><!-- doxytag: member="sc::MOIndexSpace::nblocks" ref="16657a57e50417f2ec73db43bdfc712e" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MOIndexSpace.html#16657a57e50417f2ec73db43bdfc712e">nblocks</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the number of blocks. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="7cd38f301d1cc48a74ff8c4cb1fe9cd2"></a><!-- doxytag: member="sc::MOIndexSpace::nmo" ref="7cd38f301d1cc48a74ff8c4cb1fe9cd2" args="() const " -->
vector< int > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MOIndexSpace.html#7cd38f301d1cc48a74ff8c4cb1fe9cd2">nmo</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the number of orbitals in each block. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="bad4ad8e262ef7d5f85ba526766b2dd2"></a><!-- doxytag: member="sc::MOIndexSpace::offsets" ref="bad4ad8e262ef7d5f85ba526766b2dd2" args="() const " -->
vector< int > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MOIndexSpace.html#bad4ad8e262ef7d5f85ba526766b2dd2">offsets</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the full-space index of the first orbital in each block. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="0fb106b7d3be22d4a420b1427f518bdc"></a><!-- doxytag: member="sc::MOIndexSpace::to_full_space" ref="0fb106b7d3be22d4a420b1427f518bdc" args="(const int i) const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MOIndexSpace.html#0fb106b7d3be22d4a420b1427f518bdc">to_full_space</a> (const int i) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the full-space index. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="696558106f9b3751ed50fbb7f2bac652"></a><!-- doxytag: member="sc::MOIndexSpace::memory_in_use" ref="696558106f9b3751ed50fbb7f2bac652" args="() const " -->
size_t </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MOIndexSpace.html#696558106f9b3751ed50fbb7f2bac652">memory_in_use</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns how much "significant" (i.e. O^2) memory this object uses. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="939943827184728b04109fee7ce159e4"></a><!-- doxytag: member="sc::MOIndexSpace::print" ref="939943827184728b04109fee7ce159e4" args="(std::ostream &o=ExEnv::out0()) const " -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MOIndexSpace.html#939943827184728b04109fee7ce159e4">print</a> (std::ostream &o=ExEnv::out0()) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Prints out this. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="aca6a4768a6721b49a50538f287a4507"></a><!-- doxytag: member="sc::MOIndexSpace::print_summary" ref="aca6a4768a6721b49a50538f287a4507" args="(std::ostream &os) const " -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MOIndexSpace.html#aca6a4768a6721b49a50538f287a4507">print_summary</a> (std::ostream &os) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Produces a short summary. <br></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
Class <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> describes a range of molecular orbitals or similar objects that are linear combinations of basis functions (e.g.
<p>
atomic orbitals). In general, such sets are subspaces of a full space of orbitals supported by the given basis. Orbitals can be symmetry-blocked, ordered by energy, etc. Examples of sets that can be described using <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> are occupied MOs and virtual MOs. <hr><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" name="a3ddb3dd6164feb2f68eedc1fba50f4d"></a><!-- doxytag: member="sc::MOIndexSpace::MOIndexSpace" ref="a3ddb3dd6164feb2f68eedc1fba50f4d" args="(std::string name, const RefSCMatrix &full_coefs, const Ref< GaussianBasisSet > basis, const Ref< Integral > &integral, const vector< int > &offsets, const vector< int > &nmopi, IndexOrder moorder=symmetry, const RefDiagSCMatrix &evals=0)" -->
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<td class="memname">sc::MOIndexSpace::MOIndexSpace </td>
<td>(</td>
<td class="paramtype">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_1RefSCMatrix.html">RefSCMatrix</a> & </td>
<td class="paramname"> <em>full_coefs</em>, </td>
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<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>basis</em>, </td>
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<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>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">const vector< int > & </td>
<td class="paramname"> <em>offsets</em>, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">const vector< int > & </td>
<td class="paramname"> <em>nmopi</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="classsc_1_1MOIndexSpace.html#ca1051d574231f529511e8ebd2a936e8">IndexOrder</a> </td>
<td class="paramname"> <em>moorder</em> = <code>symmetry</code>, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">const <a class="el" href="classsc_1_1RefDiagSCMatrix.html">RefDiagSCMatrix</a> & </td>
<td class="paramname"> <em>evals</em> = <code>0</code></td><td> </td>
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<tr>
<td></td>
<td>)</td>
<td></td><td></td><td></td>
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<p>
This function constructs an <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> from (blocked) space full_coefs.
<p>
Block i will contain vectors [ offsets[i], offsets[i]+nmopi[i]-1 ] . By default, the space maintains the same blocked structure and the same order within blocks as the original space (moorder=symmetry). If moorder=energy and eigenvalues evals are provided, then all vectors will be put in one block and sorted according to ascending evals.<p>
<dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>name</em> </td><td>-- the name of this <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> </td></tr>
<tr><td valign="top"></td><td valign="top"><em>full_coefs</em> </td><td>-- symmetry-blocked transformation coefficient matrix (AO by MO) for the full space </td></tr>
<tr><td valign="top"></td><td valign="top"><em>basis</em> </td><td>-- basis set </td></tr>
<tr><td valign="top"></td><td valign="top"><em>integral</em> </td><td>-- integral factory </td></tr>
<tr><td valign="top"></td><td valign="top"><em>offsets</em> </td><td>-- block offsets </td></tr>
<tr><td valign="top"></td><td valign="top"><em>nmopi</em> </td><td>-- new block sizes </td></tr>
<tr><td valign="top"></td><td valign="top"><em>moorder</em> </td><td>-- specifies new ordering of vectors </td></tr>
<tr><td valign="top"></td><td valign="top"><em>evals</em> </td><td>-- used to sort the vectors </td></tr>
</table>
</dl>
</div>
</div><p>
<a class="anchor" name="78a66a6dabbfa82febc9f58ffc1df490"></a><!-- doxytag: member="sc::MOIndexSpace::MOIndexSpace" ref="78a66a6dabbfa82febc9f58ffc1df490" args="(std::string name, const RefSCMatrix &full_coefs, const Ref< GaussianBasisSet > basis, const Ref< Integral > &integral, const RefDiagSCMatrix &evals, int nfzc, int nfzv, IndexOrder moorder=energy)" -->
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<td class="memname">sc::MOIndexSpace::MOIndexSpace </td>
<td>(</td>
<td class="paramtype">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_1RefSCMatrix.html">RefSCMatrix</a> & </td>
<td class="paramname"> <em>full_coefs</em>, </td>
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<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>basis</em>, </td>
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<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>
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<td class="paramtype">const <a class="el" href="classsc_1_1RefDiagSCMatrix.html">RefDiagSCMatrix</a> & </td>
<td class="paramname"> <em>evals</em>, </td>
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<td class="paramtype">int </td>
<td class="paramname"> <em>nfzc</em>, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"> <em>nfzv</em>, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="classsc_1_1MOIndexSpace.html#ca1051d574231f529511e8ebd2a936e8">IndexOrder</a> </td>
<td class="paramname"> <em>moorder</em> = <code>energy</code></td><td> </td>
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<td></td>
<td>)</td>
<td></td><td></td><td></td>
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<p>
This constructor should be used when 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 is a subspace of a full orbital space.
<p>
Similarly to the previous constructor, it constructs an <a class="el" href="classsc_1_1MOIndexSpace.html" title="Class MOIndexSpace describes a range of molecular orbitals or similar objects that...">MOIndexSpace</a> object using a symmetry-blocked transformation coefficient matrix (AO by MO) for the full space, basis set, "eigenvalues" and the number of orbitals with lowest (nfzc) and highest (nfzv) eigenvalues to be dropped. The orbitals in the constructed space are ordered by energy.
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<a class="anchor" name="c83775b3afbc001cb4c2005b4d0a3d67"></a><!-- doxytag: member="sc::MOIndexSpace::MOIndexSpace" ref="c83775b3afbc001cb4c2005b4d0a3d67" args="(std::string name, const RefSCMatrix &full_coefs, const Ref< GaussianBasisSet > basis, const Ref< Integral > &integral)" -->
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<td class="memname">sc::MOIndexSpace::MOIndexSpace </td>
<td>(</td>
<td class="paramtype">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_1RefSCMatrix.html">RefSCMatrix</a> & </td>
<td class="paramname"> <em>full_coefs</em>, </td>
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<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>basis</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><td> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td><td></td>
</tr>
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<div class="memdoc">
<p>
This constructor should be used when 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 is the full orbital space.
<p>
The orbitals will be symmetry-blocked.
</div>
</div><p>
<a class="anchor" name="91c8e10c18e5c75c8eb5f42a35f0cf4f"></a><!-- doxytag: member="sc::MOIndexSpace::MOIndexSpace" ref="91c8e10c18e5c75c8eb5f42a35f0cf4f" args="(std::string name, const Ref< MOIndexSpace > &orig_space, const RefSCMatrix &new_coefs, const Ref< GaussianBasisSet > &new_basis)" -->
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<td class="memname">sc::MOIndexSpace::MOIndexSpace </td>
<td>(</td>
<td class="paramtype">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_1MOIndexSpace.html">MOIndexSpace</a> > & </td>
<td class="paramname"> <em>orig_space</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">const <a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a> & </td>
<td class="paramname"> <em>new_coefs</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>new_basis</em></td><td> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td><td></td>
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<p>
This constructor is a true hack introduced because I have no idea how to construct what I need.
<p>
It will copy orig_space but replace it's coefs with new_coefs, and its basis with new_basis.
</div>
</div><p>
<hr><h2>Member Function Documentation</h2>
<a class="anchor" name="ab85d02d88df26ad891a28bec9d51017"></a><!-- doxytag: member="sc::MOIndexSpace::save_data_state" ref="ab85d02d88df26ad891a28bec9d51017" args="(StateOut &)" -->
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<td class="memname">void sc::MOIndexSpace::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>
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<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>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="moindexspace_8h_source.html">moindexspace.h</a></ul>
</div>
<hr>
<address>
<small>
Generated at Wed Oct 14 14:12:14 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>
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