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<div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1MBPT2.html">MBPT2</a>
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<h1>sc::MBPT2 Class Reference</h1><!-- doxytag: class="sc::MBPT2" --><!-- doxytag: inherits="sc::Wavefunction" -->The <a class="el" href="classsc_1_1MBPT2.html" title="The MBPT2 class implements several second-order perturbation theory methods.">MBPT2</a> class implements several second-order perturbation theory methods.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="mbpt_8h_source.html">mbpt.h</a>></code>
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Inheritance diagram for sc::MBPT2:</div>
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<p><center><img src="classsc_1_1MBPT2.png" usemap="#sc::MBPT2_map" border="0" alt=""></center>
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<area href="classsc_1_1Wavefunction.html" alt="sc::Wavefunction" shape="rect" coords="69,336,198,360">
<area href="classsc_1_1MolecularEnergy.html" alt="sc::MolecularEnergy" shape="rect" coords="69,280,198,304">
<area href="classsc_1_1Function.html" alt="sc::Function" shape="rect" coords="69,224,198,248">
<area href="classsc_1_1SavableState.html" alt="sc::SavableState" shape="rect" coords="0,168,129,192">
<area href="classsc_1_1Compute.html" alt="sc::Compute" shape="rect" coords="139,168,268,192">
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<area href="classsc_1_1RefCount.html" alt="sc::RefCount" shape="rect" coords="0,56,129,80">
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<a href="classsc_1_1MBPT2-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 Member Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="078f3a9f124801c23648fdf3258ab88b"></a><!-- doxytag: member="sc::MBPT2::MBPT2" ref="078f3a9f124801c23648fdf3258ab88b" args="(StateIn &)" -->
</td><td class="memItemRight" valign="bottom"><b>MBPT2</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_1MBPT2.html#fba2d3a0b6904d9857390818a6e2e95f">MBPT2</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> > &)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">The <a class="el" href="classsc_1_1KeyVal.html" title="The KeyVal class is designed to simplify the process of allowing a user to specify...">KeyVal</a> constructor. <a href="#fba2d3a0b6904d9857390818a6e2e95f"></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_1MBPT2.html#a90c796fcab0f817548d7ac9dbed5433">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="#a90c796fcab0f817548d7ac9dbed5433"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="cfebfbfa07aa7def8b3a6f9c543bcc02"></a><!-- doxytag: member="sc::MBPT2::ref" ref="cfebfbfa07aa7def8b3a6f9c543bcc02" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1SCF.html">SCF</a> > </td><td class="memItemRight" valign="bottom"><b>ref</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="38725797280762c628b7a0272dc87c4e"></a><!-- doxytag: member="sc::MBPT2::ref_energy" ref="38725797280762c628b7a0272dc87c4e" args="()" -->
double </td><td class="memItemRight" valign="bottom"><b>ref_energy</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="c302173668ded54dd9221a3e256b20c1"></a><!-- doxytag: member="sc::MBPT2::corr_energy" ref="c302173668ded54dd9221a3e256b20c1" args="()" -->
double </td><td class="memItemRight" valign="bottom"><b>corr_energy</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="37273db5a98ded4aad068d84ec1acea0"></a><!-- doxytag: member="sc::MBPT2::ref_energy_gradient" ref="37273db5a98ded4aad068d84ec1acea0" args="()" -->
<a class="el" href="classsc_1_1RefSCVector.html">RefSCVector</a> </td><td class="memItemRight" valign="bottom"><b>ref_energy_gradient</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="340197ae46335233eac05d8db2534498"></a><!-- doxytag: member="sc::MBPT2::corr_energy_gradient" ref="340197ae46335233eac05d8db2534498" args="()" -->
<a class="el" href="classsc_1_1RefSCVector.html">RefSCVector</a> </td><td class="memItemRight" valign="bottom"><b>corr_energy_gradient</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="7ca41f9f86be140f9e54416005402fa2"></a><!-- doxytag: member="sc::MBPT2::nelectron" ref="7ca41f9f86be140f9e54416005402fa2" args="()" -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MBPT2.html#7ca41f9f86be140f9e54416005402fa2">nelectron</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the number of electrons. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="05719ec9fb17efd8c52d95a57d1f172a"></a><!-- doxytag: member="sc::MBPT2::nfzcore" ref="05719ec9fb17efd8c52d95a57d1f172a" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><b>nfzcore</b> () const </td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9131977d0c8783b12dade4964b856dd6"></a><!-- doxytag: member="sc::MBPT2::nfzvirt" ref="9131977d0c8783b12dade4964b856dd6" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><b>nfzvirt</b> () const </td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="90151b6dacc43ba4f3cc04ad2e806f9d"></a><!-- doxytag: member="sc::MBPT2::density" ref="90151b6dacc43ba4f3cc04ad2e806f9d" args="()" -->
<a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MBPT2.html#90151b6dacc43ba4f3cc04ad2e806f9d">density</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the SO density. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="b21c18aecbd68236fa08e3bc684f5ae5"></a><!-- doxytag: member="sc::MBPT2::spin_polarized" ref="b21c18aecbd68236fa08e3bc684f5ae5" args="()" -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MBPT2.html#b21c18aecbd68236fa08e3bc684f5ae5">spin_polarized</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return 1 if the alpha density is not equal to the beta density. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="a6ff09d068f9f03460ddd56b552063b2"></a><!-- doxytag: member="sc::MBPT2::gradient_implemented" ref="a6ff09d068f9f03460ddd56b552063b2" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><b>gradient_implemented</b> () const </td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MBPT2.html#bf4e44303ba0d135159ce7c418ebe70f">value_implemented</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Information about the availability of values, gradients, and hessians. <a href="#bf4e44303ba0d135159ce7c418ebe70f"></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_1MBPT2.html#b302fc5baea760ec78006d5e6d32e737">symmetry_changed</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Call this if you have changed the molecular symmetry of the molecule contained by this <a class="el" href="classsc_1_1MolecularEnergy.html" title="The MolecularEnergy abstract class inherits from the Function class.">MolecularEnergy</a>. <a href="#b302fc5baea760ec78006d5e6d32e737"></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_1MBPT2.html#575eabc3d87cb0561db0ab0c9f232d20">obsolete</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Marks all results as being out of date. <a href="#575eabc3d87cb0561db0ab0c9f232d20"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ab3838a70c0ff956cc324e254d42d8bf"></a><!-- doxytag: member="sc::MBPT2::print" ref="ab3838a70c0ff956cc324e254d42d8bf" args="(std::ostream &o=ExEnv::out0()) const " -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MBPT2.html#ab3838a70c0ff956cc324e254d42d8bf">print</a> (std::ostream &o=ExEnv::out0()) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Print information about the object. <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="82858f9a5c7571ca2cb21607b555e467"></a><!-- doxytag: member="sc::MBPT2::init_variables" ref="82858f9a5c7571ca2cb21607b555e467" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>init_variables</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1MBPT2.html#82901a7a04f106506ea52c1efa90b9a2">compute</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Recompute at least the results that have compute true and are not already computed. <a href="#82901a7a04f106506ea52c1efa90b9a2"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="deb84850987fa507068a5aeaa75dd48f"></a><!-- doxytag: member="sc::MBPT2::eigen" ref="deb84850987fa507068a5aeaa75dd48f" args="(RefDiagSCMatrix &vals, RefSCMatrix &vecs, RefDiagSCMatrix &occs)" -->
void </td><td class="memItemRight" valign="bottom"><b>eigen</b> (<a class="el" href="classsc_1_1RefDiagSCMatrix.html">RefDiagSCMatrix</a> &vals, <a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a> &vecs, <a class="el" href="classsc_1_1RefDiagSCMatrix.html">RefDiagSCMatrix</a> &occs)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="b946ea27d96661c77fd6781369269f7a"></a><!-- doxytag: member="sc::MBPT2::compute_hsos_v1" ref="b946ea27d96661c77fd6781369269f7a" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>compute_hsos_v1</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="df9bbeab2571135d074a91e6a48fa72c"></a><!-- doxytag: member="sc::MBPT2::compute_v2_memory" ref="df9bbeab2571135d074a91e6a48fa72c" args="(int ni, int nfuncmax, int nbfme, int nshell, int ndocc, int nsocc, int nvir, int nproc)" -->
distsize_t </td><td class="memItemRight" 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 class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="187d0d2cd6cf4507d66d918b668e4172"></a><!-- doxytag: member="sc::MBPT2::compute_hsos_v2" ref="187d0d2cd6cf4507d66d918b668e4172" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>compute_hsos_v2</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="23ec62959ef90d6381b9ecb4bf020ea2"></a><!-- doxytag: member="sc::MBPT2::compute_hsos_v2_lb" ref="23ec62959ef90d6381b9ecb4bf020ea2" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>compute_hsos_v2_lb</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="67a0bdc9fb9f18db2cee8d5833a27eb4"></a><!-- doxytag: member="sc::MBPT2::compute_cs_batchsize" ref="67a0bdc9fb9f18db2cee8d5833a27eb4" args="(size_t mem_static, int nocc_act)" -->
int </td><td class="memItemRight" valign="bottom"><b>compute_cs_batchsize</b> (size_t mem_static, int nocc_act)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="74ccb7d4182f0790cec8bafc22751474"></a><!-- doxytag: member="sc::MBPT2::compute_cs_dynamic_memory" ref="74ccb7d4182f0790cec8bafc22751474" args="(int ni, int nocc_act)" -->
distsize_t </td><td class="memItemRight" valign="bottom"><b>compute_cs_dynamic_memory</b> (int ni, int nocc_act)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e646ce0728f5d4298ddfc3cd15d18363"></a><!-- doxytag: member="sc::MBPT2::make_cs_gmat" ref="e646ce0728f5d4298ddfc3cd15d18363" args="(RefSymmSCMatrix &Gmat, double *DPmat)" -->
int </td><td class="memItemRight" valign="bottom"><b>make_cs_gmat</b> (<a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> &Gmat, double *DPmat)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="19d63df54590b59b0edaa02777c8606f"></a><!-- doxytag: member="sc::MBPT2::make_cs_gmat_new" ref="19d63df54590b59b0edaa02777c8606f" args="(RefSymmSCMatrix &Gmat, const RefSymmSCMatrix &DPmat)" -->
int </td><td class="memItemRight" valign="bottom"><b>make_cs_gmat_new</b> (<a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> &Gmat, const <a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> &DPmat)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="72febc80c19428b7726f12bf15c1fef9"></a><!-- doxytag: member="sc::MBPT2::form_max_dens" ref="72febc80c19428b7726f12bf15c1fef9" args="(double *DPmat, signed char *maxp)" -->
void </td><td class="memItemRight" valign="bottom"><b>form_max_dens</b> (double *DPmat, signed char *maxp)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="1f646231cd4a695de336b57b526e8e20"></a><!-- doxytag: member="sc::MBPT2::init_cs_gmat" ref="1f646231cd4a695de336b57b526e8e20" args="()" -->
int </td><td class="memItemRight" valign="bottom"><b>init_cs_gmat</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="745e10e3baef4cda42e80a6795045c60"></a><!-- doxytag: member="sc::MBPT2::done_cs_gmat" ref="745e10e3baef4cda42e80a6795045c60" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>done_cs_gmat</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="a2c2ff2c977214590170d9ba26ac51f6"></a><!-- doxytag: member="sc::MBPT2::make_g_d_nor" ref="a2c2ff2c977214590170d9ba26ac51f6" args="(RefSymmSCMatrix &Gmat, double *DPmat, const double *mgdbuff)" -->
int </td><td class="memItemRight" valign="bottom"><b>make_g_d_nor</b> (<a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> &Gmat, double *DPmat, const double *mgdbuff)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="8f29e193c0d249cc7fb6c23a1dc9c154"></a><!-- doxytag: member="sc::MBPT2::cs_cphf" ref="8f29e193c0d249cc7fb6c23a1dc9c154" args="(double **scf_vector, double *Laj, double *eigval, RefSCMatrix &P2aj)" -->
void </td><td class="memItemRight" valign="bottom"><b>cs_cphf</b> (double **scf_vector, double *Laj, double *eigval, <a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a> &P2aj)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="45e4954219be489ca392420a7847b51a"></a><!-- doxytag: member="sc::MBPT2::s2pdm_contrib" ref="45e4954219be489ca392420a7847b51a" args="(const double *intderbuf, double *PHF, double *P2AO, double **hf_ginter, double **ginter)" -->
void </td><td class="memItemRight" valign="bottom"><b>s2pdm_contrib</b> (const double *intderbuf, double *PHF, double *P2AO, double **hf_ginter, double **ginter)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="f7722f197c8cbe6ca9640ffb91ec7b15"></a><!-- doxytag: member="sc::MBPT2::hcore_cs_grad" ref="f7722f197c8cbe6ca9640ffb91ec7b15" args="(double *PHF, double *PMP2, double **hf_ginter, double **ginter)" -->
void </td><td class="memItemRight" valign="bottom"><b>hcore_cs_grad</b> (double *PHF, double *PMP2, double **hf_ginter, double **ginter)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="fb2463d3685d23d176ea05e4af94c4af"></a><!-- doxytag: member="sc::MBPT2::overlap_cs_grad" ref="fb2463d3685d23d176ea05e4af94c4af" args="(double *WHF, double *WMP2, double **hf_ginter, double **ginter)" -->
void </td><td class="memItemRight" valign="bottom"><b>overlap_cs_grad</b> (double *WHF, double *WMP2, double **hf_ginter, double **ginter)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="6a3d4394a4766599394e7139001a92e0"></a><!-- doxytag: member="sc::MBPT2::compute_cs_grad" ref="6a3d4394a4766599394e7139001a92e0" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>compute_cs_grad</b> ()</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="2ad9dc5dacc301c75342c45b0fea8551"></a><!-- doxytag: member="sc::MBPT2::reference_" ref="2ad9dc5dacc301c75342c45b0fea8551" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1SCF.html">SCF</a> > </td><td class="memItemRight" valign="bottom"><b>reference_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="43bbfcd9983879c5a0c0e323cb78910b"></a><!-- doxytag: member="sc::MBPT2::mem" ref="43bbfcd9983879c5a0c0e323cb78910b" 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="35a99bbb498e56b1f00235d56374c15e"></a><!-- doxytag: member="sc::MBPT2::nfzc" ref="35a99bbb498e56b1f00235d56374c15e" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>nfzc</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="19b8d871da245ad05461c2bbd50d28e1"></a><!-- doxytag: member="sc::MBPT2::nfzv" ref="19b8d871da245ad05461c2bbd50d28e1" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>nfzv</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9bd74def3ae783815bb8c92f21af6b81"></a><!-- doxytag: member="sc::MBPT2::mem_alloc" ref="9bd74def3ae783815bb8c92f21af6b81" args="" -->
size_t </td><td class="memItemRight" valign="bottom"><b>mem_alloc</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9d10ba26d99e9602a323f615e936403f"></a><!-- doxytag: member="sc::MBPT2::cphf_epsilon_" ref="9d10ba26d99e9602a323f615e936403f" args="" -->
double </td><td class="memItemRight" valign="bottom"><b>cphf_epsilon_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="b30913d1a61821ff0b9306ff20101eff"></a><!-- doxytag: member="sc::MBPT2::eliminate_in_gmat_" ref="b30913d1a61821ff0b9306ff20101eff" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>eliminate_in_gmat_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="682ba65c1b32f21b8abf6ca60d179d45"></a><!-- doxytag: member="sc::MBPT2::intbuf_" ref="682ba65c1b32f21b8abf6ca60d179d45" args="" -->
const double * </td><td class="memItemRight" valign="bottom"><b>intbuf_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="6c582fbfb64f8192fbfce365fc1d95bc"></a><!-- doxytag: member="sc::MBPT2::tbint_" ref="6c582fbfb64f8192fbfce365fc1d95bc" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1TwoBodyInt.html">TwoBodyInt</a> > </td><td class="memItemRight" valign="bottom"><b>tbint_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="aa09e3d837cd0e8c3f8ab4b5b3b6b270"></a><!-- doxytag: member="sc::MBPT2::tbints_" ref="aa09e3d837cd0e8c3f8ab4b5b3b6b270" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1TwoBodyInt.html">TwoBodyInt</a> > * </td><td class="memItemRight" valign="bottom"><b>tbints_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="8b40939351546e20eb9e2c49c9f2c1b3"></a><!-- doxytag: member="sc::MBPT2::tbintder_" ref="8b40939351546e20eb9e2c49c9f2c1b3" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1TwoBodyDerivInt.html">TwoBodyDerivInt</a> > * </td><td class="memItemRight" valign="bottom"><b>tbintder_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="fd0d2acd1c23c4512dd7e8a145eaf27c"></a><!-- doxytag: member="sc::MBPT2::nbasis" ref="fd0d2acd1c23c4512dd7e8a145eaf27c" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>nbasis</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="541df78bd685692bbc71802bed0b9b2d"></a><!-- doxytag: member="sc::MBPT2::noso" ref="541df78bd685692bbc71802bed0b9b2d" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>noso</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="cddff6ee16d972b1131fcd990d813d74"></a><!-- doxytag: member="sc::MBPT2::msg_" ref="cddff6ee16d972b1131fcd990d813d74" 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="dcd1552628b800a8c87a42bbf831e483"></a><!-- doxytag: member="sc::MBPT2::nvir" ref="dcd1552628b800a8c87a42bbf831e483" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>nvir</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="33a69ec50f6c6c16091a65f506b7e06e"></a><!-- doxytag: member="sc::MBPT2::nocc" ref="33a69ec50f6c6c16091a65f506b7e06e" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>nocc</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="25a8f8bf40a1ca84add55314bcfa3432"></a><!-- doxytag: member="sc::MBPT2::nsocc" ref="25a8f8bf40a1ca84add55314bcfa3432" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>nsocc</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="607443b522f893e9a88a9f667f687e4f"></a><!-- doxytag: member="sc::MBPT2::thr_" ref="607443b522f893e9a88a9f667f687e4f" 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="80677208c0233bc627ca8eeca4732f95"></a><!-- doxytag: member="sc::MBPT2::dynamic_" ref="80677208c0233bc627ca8eeca4732f95" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>dynamic_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="b7b7c349d844f35bbf664fae7058a2b4"></a><!-- doxytag: member="sc::MBPT2::print_percent_" ref="b7b7c349d844f35bbf664fae7058a2b4" 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="1739460c10f7f25728e94b33c9b9fd33"></a><!-- doxytag: member="sc::MBPT2::max_norb_" ref="1739460c10f7f25728e94b33c9b9fd33" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>max_norb_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="df716c4d28c308782d435975c0c8ae77"></a><!-- doxytag: member="sc::MBPT2::symorb_irrep_" ref="df716c4d28c308782d435975c0c8ae77" args="" -->
int * </td><td class="memItemRight" valign="bottom"><b>symorb_irrep_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="87c60b5e8e5368d9dbb4b83bc874158f"></a><!-- doxytag: member="sc::MBPT2::symorb_num_" ref="87c60b5e8e5368d9dbb4b83bc874158f" args="" -->
int * </td><td class="memItemRight" valign="bottom"><b>symorb_num_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="d56074801770bcd57034d5677b8e65f6"></a><!-- doxytag: member="sc::MBPT2::method_" ref="d56074801770bcd57034d5677b8e65f6" args="" -->
char * </td><td class="memItemRight" valign="bottom"><b>method_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e2bd64ffcee1548d3ae9f357e8b397fa"></a><!-- doxytag: member="sc::MBPT2::algorithm_" ref="e2bd64ffcee1548d3ae9f357e8b397fa" args="" -->
char * </td><td class="memItemRight" valign="bottom"><b>algorithm_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9c0498b1f376862fd3475b732830dedc"></a><!-- doxytag: member="sc::MBPT2::do_d1_" ref="9c0498b1f376862fd3475b732830dedc" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>do_d1_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="4005181e390b731270edff04b1f0b7d5"></a><!-- doxytag: member="sc::MBPT2::do_d2_" ref="4005181e390b731270edff04b1f0b7d5" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>do_d2_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="49b20e650fefb7a6cd750fef75b87b05"></a><!-- doxytag: member="sc::MBPT2::nfuncmax" ref="49b20e650fefb7a6cd750fef75b87b05" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>nfuncmax</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="3dfbd078c4517eef225d04b953edd2e5"></a><!-- doxytag: member="sc::MBPT2::hf_energy_" ref="3dfbd078c4517eef225d04b953edd2e5" args="" -->
double </td><td class="memItemRight" valign="bottom"><b>hf_energy_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="8833519d22e14d95a9204b59386de1a8"></a><!-- doxytag: member="sc::MBPT2::hf_gradient_" ref="8833519d22e14d95a9204b59386de1a8" args="" -->
<a class="el" href="classsc_1_1RefSCVector.html">RefSCVector</a> </td><td class="memItemRight" valign="bottom"><b>hf_gradient_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="5da96f21ead04a05f71dfa59bc4caa8d"></a><!-- doxytag: member="sc::MBPT2::restart_ecorr_" ref="5da96f21ead04a05f71dfa59bc4caa8d" args="" -->
double </td><td class="memItemRight" valign="bottom"><b>restart_ecorr_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="3b9c8e33433521439d17c5480fcc5a3e"></a><!-- doxytag: member="sc::MBPT2::restart_orbital_v1_" ref="3b9c8e33433521439d17c5480fcc5a3e" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>restart_orbital_v1_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="df5303cb74e3d22faf45aa97e2996a1c"></a><!-- doxytag: member="sc::MBPT2::restart_orbital_memgrp_" ref="df5303cb74e3d22faf45aa97e2996a1c" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>restart_orbital_memgrp_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
The <a class="el" href="classsc_1_1MBPT2.html" title="The MBPT2 class implements several second-order perturbation theory methods.">MBPT2</a> class implements several second-order perturbation theory methods.
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" name="fba2d3a0b6904d9857390818a6e2e95f"></a><!-- doxytag: member="sc::MBPT2::MBPT2" ref="fba2d3a0b6904d9857390818a6e2e95f" args="(const Ref< KeyVal > &)" -->
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<td class="memname">sc::MBPT2::MBPT2 </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> > & </td>
<td class="paramname"> </td>
<td> ) </td>
<td></td>
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<div class="memdoc">
<p>
The <a class="el" href="classsc_1_1KeyVal.html" title="The KeyVal class is designed to simplify the process of allowing a user to specify...">KeyVal</a> constructor.
<p>
<dl>
<dt><code>reference</code></dt>
<dd>This gives the reference wavefunction. It must be an object of type <a class="el" href="classsc_1_1CLSCF.html" title="The CLSCF class is a base for classes implementing a self-consistent procedure for...">CLSCF</a> for closed-shell molecules and <a class="el" href="classsc_1_1HSOSSCF.html" title="The HSOSSCF class is a base for classes implementing a self-consistent procedure...">HSOSSCF</a> for open-shell molecules. The is no default.<p>
</dd>
<dt><code>nfzc</code></dt>
<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>
</dd>
<dt><code>nfzv</code></dt>
<dd>The number of frozen virtual orbitals. The default is 0.<p>
</dd>
<dt><code>memory</code></dt>
<dd>The amount of memory, in bytes, that each processor may use.<p>
</dd>
<dt><code>method</code></dt>
<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>
<dt><code>mp</code></dt>
<dd>Use Møller-Plesset perturbation theory. This is only valid for closed-shell systems. Energies and gradients can be computed with this method.<p>
</dd>
<dt><code>opt1</code></dt>
<dd>Use the OPT1 variant of open-shell perturbation theory. Only energies can be computed for open-shell systems.<p>
</dd>
<dt><code>opt2</code></dt>
<dd>Use the OPT2 variant of open-shell perturbation theory. Only energies can be computed for open-shell systems.<p>
</dd>
<dt><code>zapt</code></dt>
<dd>Use the ZAPT variant of open-shell perturbation theory. Only energies can be computed for open-shell systems.<p>
</dd>
</dl>
<p>
</dd>
<dt><code>algorithm</code></dt>
<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>
<dt><code>memgrp</code></dt>
<dd>Use the distributed shared memory algorithm (which uses a <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). This is only valid for MP2 energies and gradients.<p>
</dd>
<dt><code>v1</code></dt>
<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>
</dd>
<dt><code>v2</code></dt>
<dd>Use algorithm V2. Only energies can be computed. The maximum number of processors that can be utilized is the number of shells.<p>
</dd>
<dt><code>v2lb</code></dt>
<dd>Use a modified V2 algorithm that may compute more two electron integrals, but may get better load balance on the <img class="formulaInl" alt="$O(n_\mathrm{basis}^5)$" src="form_53.png"> 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>
</dd>
</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>
</dd>
<dt><code>memorygrp</code></dt>
<dd>A <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 is used by the memgrp algorithm. If this is not given the program will try to find an appropriate default.<p>
</dd>
</dl>
</div>
</div><p>
<hr><h2>Member Function Documentation</h2>
<a class="anchor" name="82901a7a04f106506ea52c1efa90b9a2"></a><!-- doxytag: member="sc::MBPT2::compute" ref="82901a7a04f106506ea52c1efa90b9a2" args="()" -->
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<td class="memname">void sc::MBPT2::compute </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td><code> [protected, virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Recompute at least the results that have compute true and are not already computed.
<p>
This should only be called by Result's members.
<p>Implements <a class="el" href="classsc_1_1Compute.html#33f07c9eb2bfeba367f24d537c28c462">sc::Compute</a>.</p>
<p>Reimplemented in <a class="el" href="classsc_1_1MBPT2__R12.html#2c4b52bf94aea400495783e94bc672ab">sc::MBPT2_R12</a>.</p>
</div>
</div><p>
<a class="anchor" name="575eabc3d87cb0561db0ab0c9f232d20"></a><!-- doxytag: member="sc::MBPT2::obsolete" ref="575eabc3d87cb0561db0ab0c9f232d20" args="()" -->
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<td class="memname">void sc::MBPT2::obsolete </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td><code> [virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Marks all results as being out of date.
<p>
Any subsequent access to results will cause <a class="el" href="classsc_1_1Compute.html#33f07c9eb2bfeba367f24d537c28c462" title="Recompute at least the results that have compute true and are not already computed...">Compute::compute()</a> to be called.
<p>Reimplemented from <a class="el" href="classsc_1_1Wavefunction.html#595e2b893f887458c49b8872e4dde606">sc::Wavefunction</a>.</p>
<p>Reimplemented in <a class="el" href="classsc_1_1MBPT2__R12.html#57ae00cc2faf12bb911799ace42adea3">sc::MBPT2_R12</a>.</p>
</div>
</div><p>
<a class="anchor" name="a90c796fcab0f817548d7ac9dbed5433"></a><!-- doxytag: member="sc::MBPT2::save_data_state" ref="a90c796fcab0f817548d7ac9dbed5433" args="(StateOut &)" -->
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<td class="memname">void sc::MBPT2::save_data_state </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classsc_1_1StateOut.html">StateOut</a> & </td>
<td class="paramname"> </td>
<td> ) </td>
<td><code> [virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a> CTOR initializes them.
<p>
This must be implemented by the derived class if the class has data.
<p>Reimplemented from <a class="el" href="classsc_1_1Wavefunction.html#7acd34ddf2ab8eec66dfdbd6b190d5c2">sc::Wavefunction</a>.</p>
<p>Reimplemented in <a class="el" href="classsc_1_1MBPT2__R12.html#b350b5b7de7d76a366e6e67f02700786">sc::MBPT2_R12</a>.</p>
</div>
</div><p>
<a class="anchor" name="b302fc5baea760ec78006d5e6d32e737"></a><!-- doxytag: member="sc::MBPT2::symmetry_changed" ref="b302fc5baea760ec78006d5e6d32e737" args="()" -->
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<td class="memname">void sc::MBPT2::symmetry_changed </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td><code> [virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Call this if you have changed the molecular symmetry of the molecule contained by this <a class="el" href="classsc_1_1MolecularEnergy.html" title="The MolecularEnergy abstract class inherits from the Function class.">MolecularEnergy</a>.
<p>
<p>Reimplemented from <a class="el" href="classsc_1_1Wavefunction.html#430436194aba4f7b0842de283aecd37e">sc::Wavefunction</a>.</p>
</div>
</div><p>
<a class="anchor" name="bf4e44303ba0d135159ce7c418ebe70f"></a><!-- doxytag: member="sc::MBPT2::value_implemented" ref="bf4e44303ba0d135159ce7c418ebe70f" args="() const " -->
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<td class="memname">int sc::MBPT2::value_implemented </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> const<code> [virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Information about the availability of values, gradients, and hessians.
<p>
<p>Reimplemented from <a class="el" href="classsc_1_1Function.html#54f1ed14490ca8bc4658989d6a78c1dc">sc::Function</a>.</p>
<p>Reimplemented in <a class="el" href="classsc_1_1MBPT2__R12.html#b303841e3468eb10fa875494173e6908">sc::MBPT2_R12</a>.</p>
</div>
</div><p>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="mbpt_8h_source.html">mbpt.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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