Collaboration diagram for SpaceGridEnv< VALID >:

Public Types
using	Input = ValidSpaceGridInput

Public Member Functions
	SpaceGridEnv (Communicate *comm)

Public Attributes
UPtr< ReferencePointsInput >	rpi_

UPtr< SpaceGridInput >	sgi_

UPtr< NEReferencePoints >	ref_points_

RefVector< ParticleSet >	ref_psets_

ParticleSetPool	particle_pool_

ParticleSet	pset_elec_

ParticleSet	pset_ions_

Detailed Description

template<ValidSpaceGridInput::valid VALID>
class qmcplusplus::testing::SpaceGridEnv< VALID >

Definition at line 43 of file test_NESpaceGrid.cpp.

Member Typedef Documentation

◆ Input

using Input = ValidSpaceGridInput

Definition at line 46 of file test_NESpaceGrid.cpp.

Constructor & Destructor Documentation

◆ SpaceGridEnv()

SpaceGridEnv ( Communicate * comm )

inline

Definition at line 47 of file test_NESpaceGrid.cpp.

References qmcplusplus::doc, Libxml2Document::getRoot(), qmcplusplus::node, qmcplusplus::okay, Libxml2Document::parseFromString(), SpaceGridEnv< VALID >::pset_elec_, SpaceGridEnv< VALID >::pset_ions_, ParticleSet::R, SpaceGridEnv< VALID >::ref_points_, SpaceGridEnv< VALID >::ref_psets_, SpaceGridEnv< VALID >::rpi_, SpaceGridEnv< VALID >::sgi_, and ValidSpaceGridInput::xml.

       : particle_pool_(MinimalParticlePool::make_diamondC_1x1x1(comm)),
         pset_elec_(*(particle_pool_.getParticleSet("e"))),
         pset_ions_(*(particle_pool_.getParticleSet("ion")))
   {
     // Setup particleset
     // particle positions must be inside the unit cell
     pset_elec_.R =
         ParticleSet::ParticlePos{{1.451870349, 1.381521229, 1.165202269}, {1.244515371, 1.382273176, 1.21105285},
                                  {0.000459944, 1.329603408, 1.265030556}, {0.748660329, 1.63420622, 1.393637791},
                                  {0.033228526, 1.391869137, 0.654413566}, {1.114198787, 1.654334594, 0.231075822},
                                  {1.657151589, 0.883870516, 1.201243939}, {0.97317591, 1.245644974, 0.284564732}};
 
     Libxml2Document doc;
     bool okay       = doc.parseFromString(Input::xml[VALID]);
     xmlNodePtr node = doc.getRoot();
     sgi_            = std::make_unique<SpaceGridInput>(node);
 
     using RPInput = ValidReferencePointsInputs;
     Libxml2Document doc2;
     bool okay2       = doc.parseFromString(RPInput::xml[RPInput::CELL]);
     xmlNodePtr node2 = doc.getRoot();
     rpi_             = std::make_unique<ReferencePointsInput>(node2);
     ref_psets_.push_back(pset_ions_);
     ref_points_ = std::make_unique<NEReferencePoints>(*rpi_, pset_elec_, ref_psets_);
   }