MinimalParticlePool Class Reference

This should be the minimal ParticleSetPool for integration tests. More...

Collaboration diagram for MinimalParticlePool:

Static Public Member Functions
static void	parseParticleSetXML (const char *xml_string, ParticleSetPool &pp)
static ParticleSetPool	make_diamondC_1x1x1 (Communicate *c)
static ParticleSetPool	make_O2_spinor (Communicate *c)
static ParticleSetPool	make_NiO_a4 (Communicate *c)
static ParticleSetPool	make_H2 (Communicate *c)

Static Private Attributes
static constexpr const char *const	particles_xml
static constexpr const char *const	particles_xml_spinor
static constexpr const char *const	particles_xml_NiO_a4
static constexpr const char *const	particles_xml_H2

Detailed Description

This should be the minimal ParticleSetPool for integration tests.

Definition at line 24 of file MinimalParticlePool.h.

Member Function Documentation

make_diamondC_1x1x1()

static ParticleSetPool make_diamondC_1x1x1 ( Communicate *  c )

inlinestatic

Definition at line 190 of file MinimalParticlePool.h.

References MinimalParticlePool::parseParticleSetXML(), and MinimalParticlePool::particles_xml.

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

  {
    ParticleSetPool pp(c);
    parseParticleSetXML(particles_xml, pp);
    return pp;
  }

make_H2()

static ParticleSetPool make_H2 ( Communicate *  c )

inlinestatic

Definition at line 211 of file MinimalParticlePool.h.

References qmcplusplus::doc, Libxml2Document::getRoot(), Libxml2Document::parseFromString(), MinimalParticlePool::particles_xml_H2, ParticleSetPool::put(), and ParticleSetPool::randomize().

  {
    Libxml2Document doc;

    doc.parseFromString(particles_xml_H2);

    xmlNodePtr root     = doc.getRoot();
    xmlNodePtr part_ion = xmlFirstElementChild(root);

    ParticleSetPool pp(c);
    // Don't set up simulation cell lattice before reading particle sets
    // convention is to leave out when doing open boundary cond.

    pp.put(part_ion);
    xmlNodePtr part_elec = xmlNextElementSibling(part_ion);
    pp.put(part_elec);
    pp.randomize();

    return pp;
  }

make_NiO_a4()

static ParticleSetPool make_NiO_a4 ( Communicate *  c )

inlinestatic

Definition at line 204 of file MinimalParticlePool.h.

References MinimalParticlePool::parseParticleSetXML(), and MinimalParticlePool::particles_xml_NiO_a4.

Referenced by qmcplusplus::TEST_CASE().

  {
    ParticleSetPool pp(c);
    parseParticleSetXML(particles_xml_NiO_a4, pp);
    return pp;
  }

make_O2_spinor()

static ParticleSetPool make_O2_spinor ( Communicate *  c )

inlinestatic

Definition at line 197 of file MinimalParticlePool.h.

References MinimalParticlePool::parseParticleSetXML(), and MinimalParticlePool::particles_xml_spinor.

Referenced by qmcplusplus::TEST_CASE().

  {
    ParticleSetPool pp(c);
    parseParticleSetXML(particles_xml_spinor, pp);
    return pp;
  }

parseParticleSetXML()

static void parseParticleSetXML ( const char *  xml_string, ParticleSetPool &  pp  )

inlinestatic

Definition at line 171 of file MinimalParticlePool.h.

References qmcplusplus::doc, Libxml2Document::getRoot(), Libxml2Document::parseFromString(), ParticleSetPool::put(), ParticleSetPool::randomize(), and ParticleSetPool::readSimulationCellXML().

Referenced by MinimalParticlePool::make_diamondC_1x1x1(), MinimalParticlePool::make_NiO_a4(), and MinimalParticlePool::make_O2_spinor().

  {
    Libxml2Document doc;

    doc.parseFromString(xml_string);

    xmlNodePtr root     = doc.getRoot();
    xmlNodePtr sim_cell = xmlFirstElementChild(root);

    // Need to set up simulation cell lattice before reading particle sets
    pp.readSimulationCellXML(sim_cell);

    xmlNodePtr part_ion = xmlNextElementSibling(sim_cell);
    pp.put(part_ion);
    xmlNodePtr part_elec = xmlNextElementSibling(part_ion);
    pp.put(part_elec);
    pp.randomize();
  }

Member Data Documentation

particles_xml

constexpr const char* const particles_xml

staticprivate

Definition at line 27 of file MinimalParticlePool.h.

Referenced by MinimalParticlePool::make_diamondC_1x1x1().

particles_xml_H2

constexpr const char* const particles_xml_H2

staticprivate

Definition at line 137 of file MinimalParticlePool.h.

Referenced by MinimalParticlePool::make_H2().

particles_xml_NiO_a4

constexpr const char* const particles_xml_NiO_a4

staticprivate

Definition at line 94 of file MinimalParticlePool.h.

Referenced by MinimalParticlePool::make_NiO_a4().

particles_xml_spinor

constexpr const char* const particles_xml_spinor

staticprivate

Definition at line 60 of file MinimalParticlePool.h.

Referenced by MinimalParticlePool::make_O2_spinor().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/tests/MinimalParticlePool.h