<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN"> <html><head><meta name="robots" content="noindex"> <meta http-equiv="Content-Type" content="text/html;charset=iso-8859-1"> <title>sc::IntegralV3 class Reference</title> <link href="doxygen.css" rel="stylesheet" type="text/css"> </head><body bgcolor="#ffffff"> <!-- Generated by Doxygen 1.2.5 on Mon Oct 14 14:17:02 2002 --> <center> <a class="qindex" href="index.html">Main Page</a> <a class="qindex" href="hierarchy.html">Class Hierarchy</a> <a class="qindex" href="annotated.html">Compound List</a> <a class="qindex" href="files.html">File List</a> <a class="qindex" href="functions.html">Compound Members</a> <a class="qindex" href="pages.html">Related Pages</a> </center> <hr><h1>sc::IntegralV3 Class Reference</h1><a class="el" href="class_sc__IntegralV3.html">IntegralV3</a> computes integrals between Gaussian basis functions. <a href="#_details">More...</a> <p> <code>#include <<a class="el" href="intv3_h-source.html">intv3.h</a>></code> <p> Inheritance diagram for sc::IntegralV3<p><center><img src="class_sc__IntegralV3_inherit_graph.gif" border="0" usemap="#sc::IntegralV3_inherit_map" alt="Inheritance graph"></center> <map name="sc::IntegralV3_inherit_map"> <area href="class_sc__Integral.html" shape="rect" coords="35,280,107,299"> <area href="class_sc__SavableState.html" shape="rect" coords="21,213,122,232"> <area href="class_sc__DescribedClass.html" shape="rect" coords="14,147,129,165"> <area href="class_sc__RefCount.html" shape="rect" coords="30,80,113,99"> <area href="class_sc__Identity.html" shape="rect" coords="35,13,107,32"> </map> <center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::IntegralV3:<p><center><img src="class_sc__IntegralV3_coll_graph.gif" border="0" usemap="#sc::IntegralV3_coll_map" alt="Collaboration graph"></center> <map name="sc::IntegralV3_coll_map"> <area href="class_sc__Integral.html" 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cellpadding=0 cellspacing=0> <tr><td colspan=2><br><h2>Public Methods</h2></td></tr> <tr><td nowrap align=right valign=top><a name="a0" doxytag="sc::IntegralV3::IntegralV3"></a> </td><td valign=bottom><b>IntegralV3</b> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b1=0, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b2=0, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b3=0, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b4=0)</td></tr> <tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::IntegralV3::IntegralV3"></a> </td><td valign=bottom><b>IntegralV3</b> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr> <tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::IntegralV3::IntegralV3"></a> </td><td valign=bottom><b>IntegralV3</b> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__KeyVal.html">KeyVal</a> > &)</td></tr> <tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::IntegralV3::~IntegralV3"></a> </td><td valign=bottom><b>~IntegralV3</b> ()</td></tr> <tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a4">save_data_state</a> (<a class="el" href="class_sc__StateOut.html">StateOut</a> &)</td></tr> <tr><td> </td><td><font size=-1><em>Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="class_sc__StateIn.html">StateIn</a> CTOR initializes them.</em> <a href="#a4">More...</a><em></em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a class="el" href="class_sc__CartesianIter.html">CartesianIter</a>* </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a5">new_cartesian_iter</a> (int)</td></tr> <tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__CartesianIter.html">CartesianIter</a> object.</em> <a href="#a5">More...</a><em></em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a class="el" href="class_sc__RedundantCartesianIter.html">RedundantCartesianIter</a>* </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a6">new_redundant_cartesian_iter</a> (int)</td></tr> <tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__RedundantCartesianIter.html">RedundantCartesianIter</a> object.</em> <a href="#a6">More...</a><em></em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a class="el" href="class_sc__RedundantCartesianSubIter.html">RedundantCartesianSubIter</a>* </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a7">new_redundant_cartesian_sub_iter</a> (int)</td></tr> <tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__RedundantCartesianSubIter.html">RedundantCartesianSubIter</a> object.</em> <a href="#a7">More...</a><em></em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a class="el" href="class_sc__SphericalTransformIter.html">SphericalTransformIter</a>* </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a8">new_spherical_transform_iter</a> (int l, int inv=0, int subl=-1)</td></tr> <tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__SphericalTransformIter.html">SphericalTransformIter</a> object.</em> <a href="#a8">More...</a><em></em></font><br><br></td></tr> <tr><td nowrap align=right valign=top>const <a class="el" href="class_sc__SphericalTransform.html">SphericalTransform</a>* </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a9">spherical_transform</a> (int l, int inv=0, int subl=-1)</td></tr> <tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__SphericalTransform.html">SphericalTransform</a> object.</em> <a href="#a9">More...</a><em></em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::IntegralV3::overlap"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>> </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a10">overlap</a> ()</td></tr> <tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a> that computes the overlap.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::IntegralV3::kinetic"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>> </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a11">kinetic</a> ()</td></tr> <tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a> that computes the kinetic energy.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a12" doxytag="sc::IntegralV3::point_charge"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>> </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a12">point_charge</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< PointChargeData > &=0)</td></tr> <tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a> that computes the integrals for interactions with point charges.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>> </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a13">nuclear</a> ()</td></tr> <tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a> that computes the nuclear repulsion integrals.</em> <a href="#a13">More...</a><em></em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a14" doxytag="sc::IntegralV3::hcore"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>> </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a14">hcore</a> ()</td></tr> <tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a> that computes the core Hamiltonian integrals.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a15" doxytag="sc::IntegralV3::efield_dot_vector"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>> </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a15">efield_dot_vector</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< EfieldDotVectorData > &=0)</td></tr> <tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a> that computes the electric field integrals dotted with a given vector.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a16" doxytag="sc::IntegralV3::dipole"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>> </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a16">dipole</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< DipoleData > &=0)</td></tr> <tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a> that computes dipole moment integrals.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a17" doxytag="sc::IntegralV3::overlap_deriv"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a>> </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a17">overlap_deriv</a> ()</td></tr> <tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a> that computes overlap derivatives.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a18" doxytag="sc::IntegralV3::kinetic_deriv"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a>> </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a18">kinetic_deriv</a> ()</td></tr> <tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a> that computes kinetic energy derivatives.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a19" doxytag="sc::IntegralV3::nuclear_deriv"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a>> </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a19">nuclear_deriv</a> ()</td></tr> <tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a> that computes nuclear repulsion derivatives.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a20" doxytag="sc::IntegralV3::hcore_deriv"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a>> </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a20">hcore_deriv</a> ()</td></tr> <tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a> that computes core Hamiltonian derivatives.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a21" doxytag="sc::IntegralV3::electron_repulsion"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__TwoBodyInt.html">TwoBodyInt</a>> </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a21">electron_repulsion</a> ()</td></tr> <tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__TwoBodyInt.html">TwoBodyInt</a> that computes electron repulsion integrals.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a22" doxytag="sc::IntegralV3::electron_repulsion_deriv"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__TwoBodyDerivInt.html">TwoBodyDerivInt</a>> </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a22">electron_repulsion_deriv</a> ()</td></tr> <tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__TwoBodyDerivInt.html">TwoBodyDerivInt</a> that computes electron repulsion derivatives.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a23" doxytag="sc::IntegralV3::set_basis"></a> void </td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a23">set_basis</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b1, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b2=0, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b3=0, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b4=0)</td></tr> <tr><td> </td><td><font size=-1><em>Set the basis set for each center.</em></font><br><br></td></tr> </table> <hr><a name="_details"></a><h2>Detailed Description</h2> <a class="el" href="class_sc__IntegralV3.html">IntegralV3</a> computes integrals between Gaussian basis functions. <p> <hr><h2>Member Function Documentation</h2> <a name="a5" doxytag="sc::IntegralV3::new_cartesian_iter"></a><p> <table width="100%" cellpadding="2" cellspacing="0" border="0"> <tr> <td class="md"> <table cellpadding="0" cellspacing="0" border="0"> <tr> <td nowrap valign="top"><b> <a class="el" href="class_sc__CartesianIter.html">CartesianIter</a>* sc::IntegralV3::new_cartesian_iter ( </b></td> <td valign="bottom"><b> int )<code> [virtual]</code> </b></td> </tr> </table> </td> </tr> </table> <table cellspacing=5 cellpadding=0 border=0> <tr> <td> </td> <td> <p> Return a <a class="el" href="class_sc__CartesianIter.html">CartesianIter</a> object. <p> The caller is responsible for freeing the object. <p> Reimplemented from <a class="el" href="class_sc__Integral.html#a12">sc::Integral</a>. </td> </tr> </table> <a name="a6" doxytag="sc::IntegralV3::new_redundant_cartesian_iter"></a><p> <table width="100%" cellpadding="2" cellspacing="0" border="0"> <tr> <td class="md"> <table cellpadding="0" cellspacing="0" border="0"> <tr> <td nowrap valign="top"><b> <a class="el" href="class_sc__RedundantCartesianIter.html">RedundantCartesianIter</a>* sc::IntegralV3::new_redundant_cartesian_iter ( </b></td> <td valign="bottom"><b> int )<code> [virtual]</code> </b></td> </tr> </table> </td> </tr> </table> <table cellspacing=5 cellpadding=0 border=0> <tr> <td> </td> <td> <p> Return a <a class="el" href="class_sc__RedundantCartesianIter.html">RedundantCartesianIter</a> object. <p> The caller is responsible for freeing the object. <p> Reimplemented from <a class="el" href="class_sc__Integral.html#a13">sc::Integral</a>. </td> </tr> </table> <a name="a7" doxytag="sc::IntegralV3::new_redundant_cartesian_sub_iter"></a><p> <table width="100%" cellpadding="2" cellspacing="0" border="0"> <tr> <td class="md"> <table cellpadding="0" cellspacing="0" border="0"> <tr> <td nowrap valign="top"><b> <a class="el" href="class_sc__RedundantCartesianSubIter.html">RedundantCartesianSubIter</a>* sc::IntegralV3::new_redundant_cartesian_sub_iter ( </b></td> <td valign="bottom"><b> int )<code> [virtual]</code> </b></td> </tr> </table> </td> </tr> </table> <table cellspacing=5 cellpadding=0 border=0> <tr> <td> </td> <td> <p> Return a <a class="el" href="class_sc__RedundantCartesianSubIter.html">RedundantCartesianSubIter</a> object. <p> The caller is responsible for freeing the object. <p> Reimplemented from <a class="el" href="class_sc__Integral.html#a14">sc::Integral</a>. </td> </tr> </table> <a name="a8" doxytag="sc::IntegralV3::new_spherical_transform_iter"></a><p> <table width="100%" cellpadding="2" cellspacing="0" border="0"> <tr> <td class="md"> <table cellpadding="0" cellspacing="0" border="0"> <tr> <td nowrap valign="top"><b> <a class="el" href="class_sc__SphericalTransformIter.html">SphericalTransformIter</a>* sc::IntegralV3::new_spherical_transform_iter ( </b></td> <td valign="bottom"><b> int <em>l</em>, </b></td> </tr> <tr> <td></td> <td><b> int <em>inv</em> = 0, </b></td> </tr> <tr> <td></td> <td><b> int <em>subl</em> = -1 )<code> [virtual]</code> </b></td> </tr> </table> </td> </tr> </table> <table cellspacing=5 cellpadding=0 border=0> <tr> <td> </td> <td> <p> Return a <a class="el" href="class_sc__SphericalTransformIter.html">SphericalTransformIter</a> object. <p> The caller is responsible for freeing the object. <p> Reimplemented from <a class="el" href="class_sc__Integral.html#a15">sc::Integral</a>. </td> </tr> </table> <a name="a13" doxytag="sc::IntegralV3::nuclear"></a><p> <table width="100%" cellpadding="2" cellspacing="0" border="0"> <tr> <td class="md"> <table cellpadding="0" cellspacing="0" border="0"> <tr> <td nowrap valign="top"><b> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>> sc::IntegralV3::nuclear ( </b></td> <td valign="bottom"><b> )<code> [virtual]</code> </b></td> </tr> </table> </td> </tr> </table> <table cellspacing=5 cellpadding=0 border=0> <tr> <td> </td> <td> <p> Return a <a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a> that computes the nuclear repulsion integrals. <p> Charges from the atoms on the center one are used. <p> Reimplemented from <a class="el" href="class_sc__Integral.html#a20">sc::Integral</a>. </td> </tr> </table> <a name="a4" doxytag="sc::IntegralV3::save_data_state"></a><p> <table width="100%" cellpadding="2" cellspacing="0" border="0"> <tr> <td class="md"> <table cellpadding="0" cellspacing="0" border="0"> <tr> <td nowrap valign="top"><b> void sc::IntegralV3::save_data_state ( </b></td> <td valign="bottom"><b> <a class="el" href="class_sc__StateOut.html">StateOut</a> & <em>s</em> )<code> [virtual]</code> </b></td> </tr> </table> </td> </tr> </table> <table cellspacing=5 cellpadding=0 border=0> <tr> <td> </td> <td> <p> Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="class_sc__StateIn.html">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="class_sc__Integral.html#a2">sc::Integral</a>. </td> </tr> </table> <a name="a9" doxytag="sc::IntegralV3::spherical_transform"></a><p> <table width="100%" cellpadding="2" cellspacing="0" border="0"> <tr> <td class="md"> <table cellpadding="0" cellspacing="0" border="0"> <tr> <td nowrap valign="top"><b> const <a class="el" href="class_sc__SphericalTransform.html">SphericalTransform</a>* sc::IntegralV3::spherical_transform ( </b></td> <td valign="bottom"><b> int <em>l</em>, </b></td> </tr> <tr> <td></td> <td><b> int <em>inv</em> = 0, </b></td> </tr> <tr> <td></td> <td><b> int <em>subl</em> = -1 )<code> [virtual]</code> </b></td> </tr> </table> </td> </tr> </table> <table cellspacing=5 cellpadding=0 border=0> <tr> <td> </td> <td> <p> Return a <a class="el" href="class_sc__SphericalTransform.html">SphericalTransform</a> object. <p> The pointer is only valid while this <a class="el" href="class_sc__Integral.html">Integral</a> object is valid. <p> Reimplemented from <a class="el" href="class_sc__Integral.html#a16">sc::Integral</a>. </td> </tr> </table> <hr>The documentation for this class was generated from the following file:<ul> <li><a class="el" href="intv3_h-source.html">intv3.h</a></ul> <hr> <address> <small> Generated at Mon Oct 14 14:17:03 2002 for <a href="http://aros.ca.sandia.gov/~cljanss/mpqc">MPQC</a> 2.1.2 using the documentation package <a href="http://www.stack.nl/~dimitri/doxygen/index.html">Doxygen</a> 1.2.5. </small> </address> </body> </html>