SimulationCell Class Reference

Collaboration diagram for SimulationCell:

Public Types
using	Lattice = PtclOnLatticeTraits::ParticleLayout

Public Member Functions
	SimulationCell ()
	SimulationCell (const Lattice &lattice)
const Lattice &	getLattice () const
const Lattice &	getPrimLattice () const
const Lattice &	getLRBox () const
void	resetLRBox ()
const KContainer &	getKLists () const
	access k_lists_ read only More...

Private Attributes
Lattice	lattice_
	simulation cell lattice More...
Lattice	primative_lattice_
	Primative cell lattice. More...
Lattice	LRBox_
	long-range box More...
KContainer	k_lists_
	K-Vector List. More...

Friends
class	ParticleSetPool

Detailed Description

Definition at line 23 of file SimulationCell.h.

Member Typedef Documentation

Lattice

using Lattice = PtclOnLatticeTraits::ParticleLayout

Definition at line 26 of file SimulationCell.h.

Constructor & Destructor Documentation

SimulationCell() [1/2]

SimulationCell ( )

default

SimulationCell() [2/2]

SimulationCell

(

const Lattice &

lattice

)

Definition at line 20 of file SimulationCell.cpp.

References SimulationCell::resetLRBox().

    : lattice_(lattice)
{
  resetLRBox();
}

Member Function Documentation

getKLists()

const KContainer& getKLists ( ) const

inline

access k_lists_ read only

Definition at line 38 of file SimulationCell.h.

References SimulationCell::k_lists_.

Referenced by ParticleSet::createSK(), and qmcplusplus::TEST_CASE().

{ return k_lists_; }

getLattice()

const Lattice& getLattice ( ) const

inline

Definition at line 31 of file SimulationCell.h.

References SimulationCell::lattice_.

Referenced by ParticleSet::getLattice(), ParticleSet::makeMoveAllParticles(), ParticleSet::makeMoveAllParticlesWithDrift(), and ParticleSet::makeMoveAndCheck().

{ return lattice_; }

getLRBox()

const Lattice& getLRBox ( ) const

inline

Definition at line 33 of file SimulationCell.h.

References SimulationCell::LRBox_.

Referenced by ParticleSet::getLRBox().

{ return LRBox_; }

getPrimLattice()

const Lattice& getPrimLattice ( ) const

inline

Definition at line 32 of file SimulationCell.h.

References SimulationCell::primative_lattice_.

Referenced by ParticleSet::getPrimitiveLattice().

{ return primative_lattice_; }

resetLRBox()

void resetLRBox

(

)

Definition at line 26 of file SimulationCell.cpp.

References qmcplusplus::app_log(), qmcplusplus::app_summary(), SimulationCell::k_lists_, SimulationCell::lattice_, SimulationCell::LRBox_, CrystalLattice< T, D >::print(), CrystalLattice< T, D >::R, CrystalLattice< T, D >::reset(), CrystalLattice< T, D >::Rv, qmcplusplus::SUPERCELL_OPEN, qmcplusplus::SUPERCELL_SLAB, qmcplusplus::SUPERCELL_WIRE, CrystalLattice< T, D >::SuperCellEnum, KContainer::updateKLists(), and CrystalLattice< T, D >::VacuumScale.

Referenced by SimulationCell::SimulationCell().

{
  if (lattice_.SuperCellEnum != SUPERCELL_OPEN)
  {
    lattice_.SetLRCutoffs(lattice_.Rv);
    LRBox_        = lattice_;
    bool changed = false;
    if (lattice_.SuperCellEnum == SUPERCELL_SLAB && lattice_.VacuumScale != 1.0)
    {
      LRBox_.R(2, 0) *= lattice_.VacuumScale;
      LRBox_.R(2, 1) *= lattice_.VacuumScale;
      LRBox_.R(2, 2) *= lattice_.VacuumScale;
      changed = true;
    }
    else if (lattice_.SuperCellEnum == SUPERCELL_WIRE && lattice_.VacuumScale != 1.0)
    {
      LRBox_.R(1, 0) *= lattice_.VacuumScale;
      LRBox_.R(1, 1) *= lattice_.VacuumScale;
      LRBox_.R(1, 2) *= lattice_.VacuumScale;
      LRBox_.R(2, 0) *= lattice_.VacuumScale;
      LRBox_.R(2, 1) *= lattice_.VacuumScale;
      LRBox_.R(2, 2) *= lattice_.VacuumScale;
      changed = true;
    }
    LRBox_.reset();
    LRBox_.SetLRCutoffs(LRBox_.Rv);
    LRBox_.printCutoffs(app_log());

    if (changed)
    {
      app_summary() << "  Simulation box changed by vacuum supercell conditions" << std::endl;
      app_log() << "--------------------------------------- " << std::endl;
      LRBox_.print(app_log());
      app_log() << "--------------------------------------- " << std::endl;
    }

    k_lists_.updateKLists(LRBox_, LRBox_.LR_kc, LRBox_.ndim);
  }
}

Friends And Related Function Documentation

ParticleSetPool

friend class ParticleSetPool

friend

Definition at line 51 of file SimulationCell.h.

Member Data Documentation

k_lists_

KContainer k_lists_

private

K-Vector List.

Definition at line 49 of file SimulationCell.h.

Referenced by SimulationCell::getKLists(), and SimulationCell::resetLRBox().

lattice_

Lattice lattice_

private

simulation cell lattice

Definition at line 42 of file SimulationCell.h.

Referenced by SimulationCell::getLattice(), and SimulationCell::resetLRBox().

LRBox_

Lattice LRBox_

private

long-range box

Definition at line 46 of file SimulationCell.h.

Referenced by SimulationCell::getLRBox(), and SimulationCell::resetLRBox().

primative_lattice_

Lattice primative_lattice_

private

Primative cell lattice.

Definition at line 44 of file SimulationCell.h.

Referenced by SimulationCell::getPrimLattice().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/SimulationCell.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/SimulationCell.cpp