MinimalWaveFunctionPool Class Reference

Collaboration diagram for MinimalWaveFunctionPool:

Static Public Member Functions
static WaveFunctionPool	make_diamondC_1x1x1 (const RuntimeOptions &runtime_options, Communicate *comm, ParticleSetPool &particle_pool)
static WaveFunctionPool	make_O2_spinor (const RuntimeOptions &runtime_options, Communicate *comm, ParticleSetPool &particle_pool)
static WaveFunctionPool	make_O2_spinor_J12 (const RuntimeOptions &runtime_options, Communicate *comm, ParticleSetPool &particle_pool)

Static Private Attributes
static constexpr const char *const	wf_input
static constexpr const char *const	wf_input_spinor
static constexpr const char *const	wf_input_spinor_J12

Detailed Description

Definition at line 22 of file MinimalWaveFunctionPool.h.

Member Function Documentation

make_diamondC_1x1x1()

static WaveFunctionPool make_diamondC_1x1x1 ( const RuntimeOptions &  runtime_options, Communicate *  comm, ParticleSetPool &  particle_pool  )

inlinestatic

Definition at line 87 of file MinimalWaveFunctionPool.h.

References qmcplusplus::comm, qmcplusplus::doc, Libxml2Document::getRoot(), qmcplusplus::okay, Libxml2Document::parseFromString(), qmcplusplus::particle_pool, WaveFunctionPool::put(), qmcplusplus::REQUIRE(), and MinimalWaveFunctionPool::wf_input.

Referenced by SetupPools::SetupPools(), qmcplusplus::TEST_CASE(), and VMCBatchedTest::testCalcDefaultLocalWalkers().

  {
    WaveFunctionPool wp(runtime_options, particle_pool, comm);

    Libxml2Document doc;
    bool okay = doc.parseFromString(wf_input);
    REQUIRE(okay);

    xmlNodePtr root = doc.getRoot();

    wp.put(root);

    return wp;
  }

make_O2_spinor()

static WaveFunctionPool make_O2_spinor ( const RuntimeOptions &  runtime_options, Communicate *  comm, ParticleSetPool &  particle_pool  )

inlinestatic

Definition at line 104 of file MinimalWaveFunctionPool.h.

References qmcplusplus::comm, qmcplusplus::doc, Libxml2Document::getRoot(), qmcplusplus::okay, Libxml2Document::parseFromString(), qmcplusplus::particle_pool, WaveFunctionPool::put(), qmcplusplus::REQUIRE(), and MinimalWaveFunctionPool::wf_input_spinor.

  {
    WaveFunctionPool wp(runtime_options, particle_pool, comm);

    Libxml2Document doc;
    bool okay = doc.parseFromString(wf_input_spinor);
    REQUIRE(okay);

    xmlNodePtr root = doc.getRoot();

    wp.put(root);

    return wp;
  }

make_O2_spinor_J12()

static WaveFunctionPool make_O2_spinor_J12 ( const RuntimeOptions &  runtime_options, Communicate *  comm, ParticleSetPool &  particle_pool  )

inlinestatic

Definition at line 121 of file MinimalWaveFunctionPool.h.

References qmcplusplus::comm, qmcplusplus::doc, Libxml2Document::getRoot(), qmcplusplus::okay, Libxml2Document::parseFromString(), qmcplusplus::particle_pool, WaveFunctionPool::put(), qmcplusplus::REQUIRE(), and MinimalWaveFunctionPool::wf_input_spinor_J12.

  {
    WaveFunctionPool wp(runtime_options, particle_pool, comm);

    Libxml2Document doc;
    bool okay = doc.parseFromString(wf_input_spinor_J12);
    REQUIRE(okay);

    xmlNodePtr root = doc.getRoot();

    wp.put(root);

    return wp;
  }

Member Data Documentation

wf_input

constexpr const char* const wf_input

staticprivate

Initial value:

= R"(
<wavefunction target='e'>
  <sposet_collection type="bspline" source="ion" href="diamondC_1x1x1.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" meshfactor="0.8" twist="0 0 0" precision="double">
    <sposet name="spo_for_dets" size="4" spindataset="0"/>
  </sposet_collection>
  <sposet_collection type="bspline" source="ion" href="diamondC_1x1x1.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" gpu="no" meshfactor="0.8" twist="0 0 0" precision="double">
    <sposet name="spo_ud" size="4" spindataset="0"/>
    <sposet name="spo_dm" index_min="4" index_max="8" spindataset="0"/>
  </sposet_collection>
  <determinantset>
    <slaterdeterminant>
      <determinant sposet='spo_for_dets'/>
      <determinant sposet='spo_for_dets'/>
    </slaterdeterminant>
  </determinantset>
</wavefunction>
  )"

Definition at line 24 of file MinimalWaveFunctionPool.h.

Referenced by MinimalWaveFunctionPool::make_diamondC_1x1x1().

wf_input_spinor

constexpr const char* const wf_input_spinor

staticprivate

Initial value:

= R"(
<wavefunction name="psi0" target="e">
   <sposet_collection name="A" type="einspline" href="o2_45deg_spins.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" size="12"> 
      <sposet name="spo_ud" size="12"/> 
      <sposet name="spo_dm" size="8" index_min="12" index_max="20"/> 
   </sposet_collection> 
   <determinantset>
      <slaterdeterminant>
         <determinant sposet="spo_ud"/>
      </slaterdeterminant>
   </determinantset>
</wavefunction>
  )"

Definition at line 42 of file MinimalWaveFunctionPool.h.

Referenced by MinimalWaveFunctionPool::make_O2_spinor().

wf_input_spinor_J12

constexpr const char* const wf_input_spinor_J12

staticprivate

Initial value:

= R"(
<wavefunction name="psi0" target="e">
   <sposet_collection name="A" type="einspline" href="o2_45deg_spins.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" size="12"> 
      <sposet name="spo_ud" size="12"/> 
      <sposet name="spo_dm" size="8" index_min="12" index_max="20"/> 
   </sposet_collection> 
   <determinantset>
      <slaterdeterminant>
         <determinant sposet="spo_ud"/>
      </slaterdeterminant>
   </determinantset>
   <jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
      <correlation elementType="O" size="9" rcut="2.336894584512495" cusp="0.0">
         <coefficients id="eO" type="Array">                  
-0.51632 -0.1591167977 -0.172367432 -0.1238310413 -0.09792672786 
-0.91785 -0.05476753103 -0.03482448615 -0.01864350288
         </coefficients>
      </correlation>
   </jastrow>
   <jastrow type="Two-Body" name="J2" function="bspline" print="yes">
      <correlation speciesA="u" speciesB="u" size="9" rcut="2.336894584512495" cusp="-0.5">
         <coefficients id="uu" type="Array">                  
0.7554 0.5342428628 0.3861610501 0.2724177345 0.186010153 0.1213795099 
0.04796 0.04068638111 0.01968948012
         </coefficients>
      </correlation>
   </jastrow>
</wavefunction>
  )"

Definition at line 56 of file MinimalWaveFunctionPool.h.

Referenced by MinimalWaveFunctionPool::make_O2_spinor_J12().

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The documentation for this class was generated from the following file:

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/tests/MinimalWaveFunctionPool.h