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<hr><h1>sc::MBPT2 Class Reference</h1>The <a class="el" href="class_sc__MBPT2.html">MBPT2</a> class implements several second-order perturbation theory methods.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="mbpt_h-source.html">mbpt.h</a>></code>
<p>
Inheritance diagram for sc::MBPT2<p><center><img src="class_sc__MBPT2_inherit_graph.gif" border="0" usemap="#sc::MBPT2_inherit_map" alt="Inheritance graph"></center>
<map name="sc::MBPT2_inherit_map">
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<area href="class_sc__MolecularEnergy.html" shape="rect" coords="66,347,191,366">
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<area href="class_sc__Identity.html" shape="rect" coords="35,14,107,33">
<area href="class_sc__Compute.html" shape="rect" coords="146,214,226,233">
</map>
<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::MBPT2:<p><center><img src="class_sc__MBPT2_coll_graph.gif" border="0" usemap="#sc::MBPT2_coll_map" alt="Collaboration graph"></center>
<map name="sc::MBPT2_coll_map">
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</map>
<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__MBPT2-members.html">List of all members.</a><table border=0 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::MBPT2::MBPT2"></a>
</td><td valign=bottom><b>MBPT2</b> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr>
<tr><td nowrap align=right valign=top> </td><td valign=bottom><a class="el" href="class_sc__MBPT2.html#a1">MBPT2</a> (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> </td><td><font size=-1><em>The <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor.</em> <a href="#a1">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::MBPT2::~MBPT2"></a>
</td><td valign=bottom><b>~MBPT2</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__MBPT2.html#a3">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="#a3">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a4" doxytag="sc::MBPT2::ref"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__SCF.html">SCF</a>> </td><td valign=bottom><b>ref</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::MBPT2::ref_energy"></a>
double </td><td valign=bottom><b>ref_energy</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::MBPT2::corr_energy"></a>
double </td><td valign=bottom><b>corr_energy</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::MBPT2::ref_energy_gradient"></a>
<a class="el" href="class_sc__RefSCVector.html">RefSCVector</a> </td><td valign=bottom><b>ref_energy_gradient</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::MBPT2::corr_energy_gradient"></a>
<a class="el" href="class_sc__RefSCVector.html">RefSCVector</a> </td><td valign=bottom><b>corr_energy_gradient</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::MBPT2::nelectron"></a>
int </td><td valign=bottom><a class="el" href="class_sc__MBPT2.html#a9">nelectron</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the number of electrons.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::MBPT2::density"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__MBPT2.html#a10">density</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the SO density.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::MBPT2::spin_polarized"></a>
int </td><td valign=bottom><a class="el" href="class_sc__MBPT2.html#a11">spin_polarized</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Return 1 if the alpha density is not equal to the beta density.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a12" doxytag="sc::MBPT2::gradient_implemented"></a>
int </td><td valign=bottom><b>gradient_implemented</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a13" doxytag="sc::MBPT2::value_implemented"></a>
int </td><td valign=bottom><a class="el" href="class_sc__MBPT2.html#a13">value_implemented</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Information about the availability of values, gradients, and hessians.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a14" doxytag="sc::MBPT2::symmetry_changed"></a>
void </td><td valign=bottom><a class="el" href="class_sc__MBPT2.html#a14">symmetry_changed</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Call this if you have changed the molecular symmetry of the molecule contained by this <a class="el" href="class_sc__MolecularEnergy.html">MolecularEnergy</a>.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__MBPT2.html#a15">obsolete</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Marks all results as being out of date.</em> <a href="#a15">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a16" doxytag="sc::MBPT2::print"></a>
void </td><td valign=bottom><a class="el" href="class_sc__MBPT2.html#a16">print</a> (std::ostream &o=ExEnv::out0()) const</td></tr>
<tr><td> </td><td><font size=-1><em>Print information about the object.</em></font><br><br></td></tr>
<tr><td colspan=2><br><h2>Protected Methods</h2></td></tr>
<tr><td nowrap align=right valign=top><a name="b0" doxytag="sc::MBPT2::init_variables"></a>
void </td><td valign=bottom><b>init_variables</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__MBPT2.html#b1">compute</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Recompute at least the results that have compute true and are not already computed.</em> <a href="#b1">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="b2" doxytag="sc::MBPT2::eigen"></a>
void </td><td valign=bottom><b>eigen</b> (<a class="el" href="class_sc__RefDiagSCMatrix.html">RefDiagSCMatrix</a> &vals, <a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> &vecs, <a class="el" href="class_sc__RefDiagSCMatrix.html">RefDiagSCMatrix</a> &occs)</td></tr>
<tr><td nowrap align=right valign=top><a name="b3" doxytag="sc::MBPT2::compute_hsos_v1"></a>
void </td><td valign=bottom><b>compute_hsos_v1</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b4" doxytag="sc::MBPT2::compute_v2_memory"></a>
distsize_t </td><td valign=bottom><b>compute_v2_memory</b> (int ni, int nfuncmax, int nbfme, int nshell, int ndocc, int nsocc, int nvir, int nproc)</td></tr>
<tr><td nowrap align=right valign=top><a name="b5" doxytag="sc::MBPT2::compute_hsos_v2"></a>
void </td><td valign=bottom><b>compute_hsos_v2</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b6" doxytag="sc::MBPT2::compute_hsos_v2_lb"></a>
void </td><td valign=bottom><b>compute_hsos_v2_lb</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b7" doxytag="sc::MBPT2::compute_cs_batchsize"></a>
int </td><td valign=bottom><b>compute_cs_batchsize</b> (size_t mem_static, int nocc_act)</td></tr>
<tr><td nowrap align=right valign=top><a name="b8" doxytag="sc::MBPT2::compute_cs_dynamic_memory"></a>
distsize_t </td><td valign=bottom><b>compute_cs_dynamic_memory</b> (int ni, int nocc_act)</td></tr>
<tr><td nowrap align=right valign=top><a name="b9" doxytag="sc::MBPT2::make_cs_gmat"></a>
int </td><td valign=bottom><b>make_cs_gmat</b> (<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &Gmat, double *DPmat)</td></tr>
<tr><td nowrap align=right valign=top><a name="b10" doxytag="sc::MBPT2::make_cs_gmat_new"></a>
int </td><td valign=bottom><b>make_cs_gmat_new</b> (<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &Gmat, const <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &DPmat)</td></tr>
<tr><td nowrap align=right valign=top><a name="b11" doxytag="sc::MBPT2::form_max_dens"></a>
void </td><td valign=bottom><b>form_max_dens</b> (double *DPmat, signed char *maxp)</td></tr>
<tr><td nowrap align=right valign=top><a name="b12" doxytag="sc::MBPT2::init_cs_gmat"></a>
int </td><td valign=bottom><b>init_cs_gmat</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b13" doxytag="sc::MBPT2::done_cs_gmat"></a>
void </td><td valign=bottom><b>done_cs_gmat</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b14" doxytag="sc::MBPT2::make_g_d_nor"></a>
int </td><td valign=bottom><b>make_g_d_nor</b> (<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &Gmat, double *DPmat, const double *mgdbuff)</td></tr>
<tr><td nowrap align=right valign=top><a name="b15" doxytag="sc::MBPT2::cs_cphf"></a>
void </td><td valign=bottom><b>cs_cphf</b> (double **scf_vector, double *Laj, double *eigval, <a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> &P2aj)</td></tr>
<tr><td nowrap align=right valign=top><a name="b16" doxytag="sc::MBPT2::s2pdm_contrib"></a>
void </td><td valign=bottom><b>s2pdm_contrib</b> (const double *intderbuf, double *PHF, double *P2AO, double **hf_ginter, double **ginter)</td></tr>
<tr><td nowrap align=right valign=top><a name="b17" doxytag="sc::MBPT2::hcore_cs_grad"></a>
void </td><td valign=bottom><b>hcore_cs_grad</b> (double *PHF, double *PMP2, double **hf_ginter, double **ginter)</td></tr>
<tr><td nowrap align=right valign=top><a name="b18" doxytag="sc::MBPT2::overlap_cs_grad"></a>
void </td><td valign=bottom><b>overlap_cs_grad</b> (double *WHF, double *WMP2, double **hf_ginter, double **ginter)</td></tr>
<tr><td nowrap align=right valign=top><a name="b19" doxytag="sc::MBPT2::compute_cs_grad"></a>
void </td><td valign=bottom><b>compute_cs_grad</b> ()</td></tr>
<tr><td colspan=2><br><h2>Protected Attributes</h2></td></tr>
<tr><td nowrap align=right valign=top><a name="n0" doxytag="sc::MBPT2::reference_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__SCF.html">SCF</a>> </td><td valign=bottom><b>reference_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n1" doxytag="sc::MBPT2::mem"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__MemoryGrp.html">MemoryGrp</a>> </td><td valign=bottom><b>mem</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n2" doxytag="sc::MBPT2::nfzc"></a>
int </td><td valign=bottom><b>nfzc</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n3" doxytag="sc::MBPT2::nfzv"></a>
int </td><td valign=bottom><b>nfzv</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n4" doxytag="sc::MBPT2::mem_alloc"></a>
size_t </td><td valign=bottom><b>mem_alloc</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n5" doxytag="sc::MBPT2::cphf_epsilon_"></a>
double </td><td valign=bottom><b>cphf_epsilon_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n6" doxytag="sc::MBPT2::eliminate_in_gmat_"></a>
int </td><td valign=bottom><b>eliminate_in_gmat_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n7" doxytag="sc::MBPT2::intbuf_"></a>
const double* </td><td valign=bottom><b>intbuf_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n8" doxytag="sc::MBPT2::tbint_"></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><b>tbint_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n9" doxytag="sc::MBPT2::tbints_"></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><b>tbints_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n10" doxytag="sc::MBPT2::tbintder_"></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><b>tbintder_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n11" doxytag="sc::MBPT2::nbasis"></a>
int </td><td valign=bottom><b>nbasis</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n12" doxytag="sc::MBPT2::noso"></a>
int </td><td valign=bottom><b>noso</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n13" doxytag="sc::MBPT2::msg_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__MessageGrp.html">MessageGrp</a>> </td><td valign=bottom><b>msg_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n14" doxytag="sc::MBPT2::nvir"></a>
int </td><td valign=bottom><b>nvir</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n15" doxytag="sc::MBPT2::nocc"></a>
int </td><td valign=bottom><b>nocc</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n16" doxytag="sc::MBPT2::nsocc"></a>
int </td><td valign=bottom><b>nsocc</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n17" doxytag="sc::MBPT2::thr_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__ThreadGrp.html">ThreadGrp</a>> </td><td valign=bottom><b>thr_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n18" doxytag="sc::MBPT2::dynamic_"></a>
int </td><td valign=bottom><b>dynamic_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n19" doxytag="sc::MBPT2::max_norb_"></a>
int </td><td valign=bottom><b>max_norb_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n20" doxytag="sc::MBPT2::symorb_irrep_"></a>
int* </td><td valign=bottom><b>symorb_irrep_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n21" doxytag="sc::MBPT2::symorb_num_"></a>
int* </td><td valign=bottom><b>symorb_num_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n22" doxytag="sc::MBPT2::method_"></a>
char* </td><td valign=bottom><b>method_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n23" doxytag="sc::MBPT2::algorithm_"></a>
char* </td><td valign=bottom><b>algorithm_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n24" doxytag="sc::MBPT2::do_d1_"></a>
int </td><td valign=bottom><b>do_d1_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n25" doxytag="sc::MBPT2::do_d2_"></a>
int </td><td valign=bottom><b>do_d2_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n26" doxytag="sc::MBPT2::nfuncmax"></a>
int </td><td valign=bottom><b>nfuncmax</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n27" doxytag="sc::MBPT2::hf_energy_"></a>
double </td><td valign=bottom><b>hf_energy_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n28" doxytag="sc::MBPT2::hf_gradient_"></a>
<a class="el" href="class_sc__RefSCVector.html">RefSCVector</a> </td><td valign=bottom><b>hf_gradient_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n29" doxytag="sc::MBPT2::restart_ecorr_"></a>
double </td><td valign=bottom><b>restart_ecorr_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n30" doxytag="sc::MBPT2::restart_orbital_v1_"></a>
int </td><td valign=bottom><b>restart_orbital_v1_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n31" doxytag="sc::MBPT2::restart_orbital_memgrp_"></a>
int </td><td valign=bottom><b>restart_orbital_memgrp_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
The <a class="el" href="class_sc__MBPT2.html">MBPT2</a> class implements several second-order perturbation theory methods.
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a name="a1" doxytag="sc::MBPT2::MBPT2"></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>
sc::MBPT2::MBPT2 (
</b></td>
<td valign="bottom"><b>
const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__KeyVal.html">KeyVal</a> > & )
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
The <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor.
<p>
<dl compact>
<p>
<dt><code>reference</code><dd> This gives the reference wavefunction. It must be an object of type <a class="el" href="class_sc__CLSCF.html">CLSCF</a> for closed-shell molecules and <a class="el" href="class_sc__HSOSSCF.html">HSOSSCF</a> for open-shell molecules. The is no default.
<p>
<dt><code>nfzc</code><dd> The number of frozen core orbitals. The default is 0. If no atoms have an atomic number greater than 30, then the number of orbitals to be frozen can be automatically determined by specifying nfzc = auto.
<p>
<dt><code>nfzv</code><dd> The number of frozen virtual orbitals. The default is 0.
<p>
<dt><code>memory</code><dd> The amount of memory, in bytes, that each processor may use.
<p>
<dt><code>method</code><dd> This gives a string that must take on one of the values below. The default is mp for closed-shell systems and zapt for open-shell systems.
<p>
<dl compact>
<p>
<dt><code>mp</code><dd> Use M\o{}ller-Plesset perturbation theory. This is only valid for closed-shell systems. Energies and gradients can be computed with this method.
<p>
<dt><code>opt1</code><dd> Use the OPT1 variant of open-shell perturbation theory. Only energies can be computed for open-shell systems.
<p>
<dt><code>opt2</code><dd> Use the OPT2 variant of open-shell perturbation theory. Only energies can be computed for open-shell systems.
<p>
<dt><code>zapt</code><dd> Use the ZAPT variant of open-shell perturbation theory. Only energies can be computed for open-shell systems.
<p>
</dl>
<p>
<dt><code>algorithm</code><dd> This gives a string that must take on one of the values given below. The default is memgrp for closed-shell systems. For open-shell systems v1 is used for a small number of processors and v2 is used otherwise.
<p>
<dl compact>
<p>
<dt><code>memgrp</code><dd> Use the distributed shared memory algorithm (which uses a <a class="el" href="class_sc__MemoryGrp.html">MemoryGrp</a> object). This is only valid for MP2 energies and gradients.
<p>
<dt><code>v1</code><dd> Use algorithm V1. Only energies can be computed. The maximum number of processors that can be utilized is the number of virtual orbitals. This algorithm computes few integrals than the others, but has higher communication requirements.
<p>
<dt><code>v2</code><dd> Use algorithm V2. Only energies can be computed. The maximum number of processors that can be utilized is the number of shells.
<p>
<dt><code>v2lb</code><dd> Use a modified V2 algorithm that may compute more two electron integrals, but may get better load balance on the <img align="top" src="form-55.gif">
part of the calculation. Only energies can be computed. This is recommended only for computations involving large molecules (where the transformation is dominant) on very many processors (approaching the number of shells).
<p>
</dl>
<p>
The v1 and v2 algorithms are discussed in Ida M. B. Nielsen and Edward T. Seidl, J. Comp. Chem. 16, 1301 (1995). The memgrp algorithm is discussed in Ida M. B. Nielsen, Chem. Phys. Lett. 255, 210 (1996).
<p>
<dt><code>memorygrp</code><dd> A <a class="el" href="class_sc__MemoryGrp.html">MemoryGrp</a> object is used by the memgrp algorithm. If this is not given the program will try to find an appropriate default.
<p>
</dl>
</td>
</tr>
</table>
<hr><h2>Member Function Documentation</h2>
<a name="b1" doxytag="sc::MBPT2::compute"></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::MBPT2::compute (
</b></td>
<td valign="bottom"><b>
)<code> [protected, virtual]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Recompute at least the results that have compute true and are not already computed.
<p>
This should only be called by <a class="el" href="class_sc__Result.html">Result</a>'s members.
<p>
Reimplemented from <a class="el" href="class_sc__Compute.html#b0">sc::Compute</a>. </td>
</tr>
</table>
<a name="a15" doxytag="sc::MBPT2::obsolete"></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::MBPT2::obsolete (
</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>
Marks all results as being out of date.
<p>
Any subsequent access to results will cause <a class="el" href="class_sc__Compute.html#b0">Compute::compute</a>() to be called.
<p>
Reimplemented from <a class="el" href="class_sc__Wavefunction.html#a35">sc::Wavefunction</a>. </td>
</tr>
</table>
<a name="a3" doxytag="sc::MBPT2::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::MBPT2::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__Wavefunction.html#a3">sc::Wavefunction</a>. </td>
</tr>
</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="mbpt_h-source.html">mbpt.h</a></ul>
<hr>
<address>
<small>
Generated at Mon Oct 14 14:17:08 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>
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