Class that collects momentum distribution of electrons. More...

Inheritance diagram for MomentumDistribution:

Collaboration diagram for MomentumDistribution:

Public Types
using	LatticeType = PtclOnLatticeTraits::ParticleLayout

using	RealType = QMCTraits::RealType

using	ComplexType = QMCTraits::ComplexType

using	ValueType = QMCTraits::ValueType

using	PosType = QMCTraits::PosType

Public Types inherited from OperatorEstBase
using	QMCT = QMCTraits

using	FullPrecRealType = QMCT::FullPrecRealType

using	MCPWalker = Walker< QMCTraits, PtclOnLatticeTraits >

using	Data = std::vector< QMCT::RealType >

Public Member Functions
	MomentumDistribution (MomentumDistributionInput &&mdi, size_t np, const PosType &twist, const LatticeType &lattice, DataLocality dl=DataLocality::crowd)
	Constructor for MomentumDistributionInput. More...

	MomentumDistribution (const MomentumDistribution &md, DataLocality dl)
	Constructor used when spawing crowd clones needs to be public so std::make_unique can call it. More...

void	startBlock (int steps) override
	This allows us to allocate the necessary data for the DataLocality::queue. More...

std::unique_ptr< OperatorEstBase >	spawnCrowdClone () const override
	standard interface More...

void	accumulate (const RefVector< MCPWalker > &walkers, const RefVector< ParticleSet > &psets, const RefVector< TrialWaveFunction > &wfns, const RefVector< QMCHamiltonian > &hams, RandomBase< FullPrecRealType > &rng) override
	accumulate 1 or more walkers of MomentumDistribution samples More...

void	collect (const RefVector< OperatorEstBase > &operator_estimators) override
	this allows the EstimatorManagerNew to reduce without needing to know the details of MomentumDistribution's data. More...

void	registerOperatorEstimator (hdf_archive &file) override
	this allows the EstimatorManagerNew to reduce without needing to know the details of MomentumDistribution's data. More...

Public Member Functions inherited from OperatorEstBase
	OperatorEstBase (DataLocality dl)
	constructor More...

	OperatorEstBase (const OperatorEstBase &oth)
	Shallow copy constructor! This alows us to keep the default copy constructors for derived classes which is quite useful to the spawnCrowdClone design. More...

virtual	~OperatorEstBase ()=default
	virtual destructor More...

virtual void	normalize (QMCT::RealType invToWgt)

std::vector< QMCT::RealType > &	get_data ()

void	write (hdf_archive &file)
	Write to previously registered observable_helper hdf5 wrapper. More...

void	zero ()
	zero data appropriately for the DataLocality More...

QMCT::FullPrecRealType	get_walkers_weight () const
	Return the total walker weight for this block. More...

const std::string &	get_my_name () const

virtual void	registerListeners (QMCHamiltonian &ham_leader)
	Register 0-many listeners with a leading QMCHamiltonian instance i.e. More...

bool	isListenerRequired ()

DataLocality	get_data_locality () const

Public Attributes
const MomentumDistributionInput	input_
	input values More...

const PosType	twist
	twist angle More...

const LatticeType	Lattice
	lattice vector More...

const RealType	norm_nofK
	normalization factor for n(k) More...

std::vector< PosType >	kPoints
	list of k-points in Cartesian Coordinates More...

std::vector< int >	kWeights
	weight of k-points (make use of symmetry) More...

std::vector< PosType >	vPos
	More...

std::vector< ValueType >	psi_ratios
	wavefunction ratios More...

Matrix< ValueType >	psi_ratios_all
	wavefunction ratios all samples More...

Vector< RealType >	kdotp
	nofK internal More...

VectorSoaContainer< RealType, 2 >	phases
	phases More...

std::vector< VectorSoaContainer< RealType, 2 > >	phases_vPos
	phases of vPos More...

aligned_vector< RealType >	nofK
	nofK More...

Private Member Functions
	MomentumDistribution (const MomentumDistribution &md)=default

Friends
class	testing::MomentumDistributionTests

Additional Inherited Members
Protected Attributes inherited from OperatorEstBase
DataLocality	data_locality_
	locality for accumulation of estimator data. More...

std::string	my_name_
	name of this object – only used for debugging and h5 output More...

QMCT::FullPrecRealType	walkers_weight_

std::vector< ObservableHelper >	h5desc_

Data	data_

bool	requires_listener_ = false

Detailed Description

Class that collects momentum distribution of electrons.

Definition at line 33 of file MomentumDistribution.h.

Member Typedef Documentation

◆ ComplexType

using ComplexType = QMCTraits::ComplexType

Definition at line 38 of file MomentumDistribution.h.

◆ LatticeType

using LatticeType = PtclOnLatticeTraits::ParticleLayout

Definition at line 36 of file MomentumDistribution.h.

◆ PosType

using PosType = QMCTraits::PosType

Definition at line 40 of file MomentumDistribution.h.

◆ RealType

using RealType = QMCTraits::RealType

Definition at line 37 of file MomentumDistribution.h.

◆ ValueType

using ValueType = QMCTraits::ValueType

Definition at line 39 of file MomentumDistribution.h.

Constructor & Destructor Documentation

◆ MomentumDistribution() [1/3]

MomentumDistribution	(	MomentumDistributionInput &&	mdi,
		size_t	np,
		const PosType &	twist,
		const LatticeType &	lattice,
		DataLocality	dl = `DataLocality::crowd`
	)

Constructor for MomentumDistributionInput.

Definition at line 22 of file MomentumDistribution.cpp.

     : OperatorEstBase(dl),
       input_(std::move(mdi)),
       twist(twist_in),
       Lattice(lattice),
       norm_nofK(1.0 / RealType(mdi.get_samples()))
 {
   psi_ratios.resize(np);
 
   my_name_ = input_.get_name();
 
   //dims of a grid for generating k points (obtained below)
   int kgrid = 0;
   // minimal length as 2 x WS radius.
   RealType min_Length = Lattice.WignerSeitzRadius_G * 4.0 * M_PI;
   PosType vec_length;
   //length of reciprocal lattice vector
   for (int i = 0; i < OHMMS_DIM; i++)
     vec_length[i] = 2.0 * M_PI * std::sqrt(dot(Lattice.Gv[i], Lattice.Gv[i]));
   RealType kmax      = input_.get_kmax();
   auto realCast      = [](auto& real) { return static_cast<RealType>(real); };
   PosType kmaxs      = {realCast(input_.get_kmax0()), realCast(input_.get_kmax1()), realCast(input_.get_kmax2())};
   RealType sum_kmaxs = kmaxs[0] + kmaxs[1] + kmaxs[2];
   RealType sphere_kmax;
   bool sphere      = input_.get_kmax() > 0.0 ? true : false;
   bool directional = sum_kmaxs > 0.0 ? true : false;
   if (!sphere && !directional)
   {
     // default: kmax = 2 x k_F of polarized non-interacting electron system
     kmax   = 2.0 * std::pow(6.0 * M_PI * M_PI * np / Lattice.Volume, 1.0 / 3);
     sphere = true;
   }
   sphere_kmax = kmax;
   for (int i = 0; i < OHMMS_DIM; i++)
   {
     if (kmaxs[i] > kmax)
       kmax = kmaxs[i];
   }
   kgrid = int(kmax / min_Length) + 1;
   RealType kgrid_squared[OHMMS_DIM];
   for (int i = 0; i < OHMMS_DIM; i++)
     kgrid_squared[i] = kmaxs[i] * kmaxs[i] / vec_length[i] / vec_length[i];
   RealType kmax_squared = sphere_kmax * sphere_kmax;
   std::vector<int> kcount0;
   std::vector<int> kcount1;
   std::vector<int> kcount2;
   kcount0.resize(2 * kgrid + 1, 0);
   kcount1.resize(2 * kgrid + 1, 0);
   kcount2.resize(2 * kgrid + 1, 0);
   for (int i = -kgrid; i < (kgrid + 1); i++)
   {
     for (int j = -kgrid; j < (kgrid + 1); j++)
     {
       for (int k = -kgrid; k < (kgrid + 1); k++)
       {
         PosType ikpt, kpt;
         ikpt[0] = i + twist[0];
         ikpt[1] = j + twist[1];
         ikpt[2] = k + twist[2];
         //convert to Cartesian: note that 2Pi is multiplied
         kpt               = Lattice.k_cart(ikpt);
         bool not_recorded = true;
         // This collects the k-points within the parallelepiped (if enabled)
         if (directional && ikpt[0] * ikpt[0] <= kgrid_squared[0] && ikpt[1] * ikpt[1] <= kgrid_squared[1] &&
             ikpt[2] * ikpt[2] <= kgrid_squared[2])
         {
           kPoints.push_back(kpt);
           kcount0[kgrid + i] = 1;
           kcount1[kgrid + j] = 1;
           kcount2[kgrid + k] = 1;
           not_recorded       = false;
         }
         // This collects the k-points within a sphere (if enabled and the k-point has not been recorded yet)
         if (sphere && not_recorded &&
             kpt[0] * kpt[0] + kpt[1] * kpt[1] + kpt[2] * kpt[2] <=
                 kmax_squared) //if (std::sqrt(kx*kx+ky*ky+kz*kz)<=sphere_kmax)
         {
           kPoints.push_back(kpt);
         }
       }
     }
   }
   app_log() << "\n  MomentumDistribution named " << my_name_ << "\n";
   if (sphere && !directional)
   {
     app_log() << "    Using all k-space points with (kx^2+ky^2+kz^2)^0.5 < " << sphere_kmax
               << " for Momentum Distribution." << std::endl;
     app_log() << "    Total number of k-points for Momentum Distribution is " << kPoints.size() << std::endl;
   }
   else if (directional && !sphere)
   {
     int sums[3];
     sums[0] = 0;
     sums[1] = 0;
     sums[2] = 0;
     for (int i = 0; i < 2 * kgrid + 1; i++)
     {
       sums[0] += kcount0[i];
       sums[1] += kcount1[i];
       sums[2] += kcount2[i];
     }
     app_log() << "    Using all k-space points within cut-offs " << input_.get_kmax0() << ", " << input_.get_kmax1()
               << ", " << input_.get_kmax2() << " for Momentum Distribution." << std::endl;
     app_log() << "    Total number of k-points for Momentum Distribution: " << kPoints.size() << std::endl;
     app_log() << "      Number of grid points in kmax0 direction: " << sums[0] << std::endl;
     app_log() << "      Number of grid points in kmax1 direction: " << sums[1] << std::endl;
     app_log() << "      Number of grid points in kmax2 direction: " << sums[2] << std::endl;
   }
   else
   {
     int sums[3];
     sums[0] = 0;
     sums[1] = 0;
     sums[2] = 0;
     for (int i = 0; i < 2 * kgrid + 1; i++)
     {
       sums[0] += kcount0[i];
       sums[1] += kcount1[i];
       sums[2] += kcount2[i];
     }
     app_log() << "    Using all k-space points with (kx^2+ky^2+kz^2)^0.5 < " << sphere_kmax << ", and" << std::endl;
     app_log() << "    within the cut-offs " << input_.get_kmax0() << ", " << input_.get_kmax1() << ", "
               << input_.get_kmax2() << " for Momentum Distribution." << std::endl;
     app_log() << "    Total number of k-points for Momentum Distribution is " << kPoints.size() << std::endl;
     app_log() << "    The number of k-points within the cut-off region: " << sums[0] * sums[1] * sums[2] << std::endl;
     app_log() << "      Number of grid points in kmax0 direction: " << sums[0] << std::endl;
     app_log() << "      Number of grid points in kmax1 direction: " << sums[1] << std::endl;
     app_log() << "      Number of grid points in kmax2 direction: " << sums[2] << std::endl;
   }
   app_log() << "    Number of samples: " << input_.get_samples() << std::endl;
   app_log() << "    My twist is: " << twist[0] << "  " << twist[1] << "  " << twist[2] << "\n\n";
 
   // resize arrays
   nofK.resize(kPoints.size());
   kdotp.resize(kPoints.size());
   auto samples = input_.get_samples();
   vPos.resize(samples);
   phases.resize(kPoints.size());
   phases_vPos.resize(samples);
   for (int im = 0; im < samples; im++)
     phases_vPos[im].resize(kPoints.size());
   psi_ratios_all.resize(samples, psi_ratios.size());
 
   // allocate data storage
   size_t data_size = nofK.size();
   data_.resize(data_size, 0.0);
 }

◆ MomentumDistribution() [2/3]

MomentumDistribution	(	const MomentumDistribution &	md,
		DataLocality	dl
	)

Constructor used when spawing crowd clones needs to be public so std::make_unique can call it.

Do not use directly unless you've really thought it through.

Definition at line 174 of file MomentumDistribution.cpp.

References OperatorEstBase::data_locality_.

                                                                                           : MomentumDistribution(md)
 {
   data_locality_ = dl;
 }

◆ MomentumDistribution() [3/3]

MomentumDistribution ( const MomentumDistribution & md )

privatedefault

Member Function Documentation

◆ accumulate()

void accumulate	(	const RefVector< MCPWalker > &	walkers,
		const RefVector< ParticleSet > &	psets,
		const RefVector< TrialWaveFunction > &	wfns,
		const RefVector< QMCHamiltonian > &	hams,
		RandomBase< FullPrecRealType > &	rng
	)

overridevirtual

accumulate 1 or more walkers of MomentumDistribution samples

Gets called every step and writes to thread local data.

Implements OperatorEstBase.

Definition at line 235 of file MomentumDistribution.cpp.

 {
   for (int iw = 0; iw < walkers.size(); ++iw)
   {
     MCPWalker& walker      = walkers[iw];
     ParticleSet& pset      = psets[iw];
     TrialWaveFunction& psi = wfns[iw];
     RealType weight        = walker.Weight;
 
     const int np = pset.getTotalNum();
     const int nk = kPoints.size();
 
     // accumulate weight
     //  (required by all estimators, otherwise inf results)
     walkers_weight_ += weight;
 
     auto samples = input_.get_samples();
     // compute phase factors
     for (int s = 0; s < samples; ++s)
     {
       PosType newpos;
       for (int i = 0; i < OHMMS_DIM; ++i)
         newpos[i] = rng();
       //make it cartesian
       vPos[s] = Lattice.toCart(newpos);
       pset.makeVirtualMoves(vPos[s]);
       psi.evaluateRatiosAlltoOne(pset, psi_ratios);
       for (int i = 0; i < np; ++i)
         psi_ratios_all[s][i] = psi_ratios[i];
 
       for (int ik = 0; ik < nk; ++ik)
         kdotp[ik] = -dot(kPoints[ik], vPos[s]);
       eval_e2iphi(nk, kdotp.data(), phases_vPos[s].data(0), phases_vPos[s].data(1));
     }
 
     // update n(k)
     std::fill_n(nofK.begin(), nk, RealType(0));
     for (int i = 0; i < np; ++i)
     {
       for (int ik = 0; ik < nk; ++ik)
         kdotp[ik] = dot(kPoints[ik], pset.R[i]);
       eval_e2iphi(nk, kdotp.data(), phases.data(0), phases.data(1));
       for (int s = 0; s < samples; ++s)
       {
         const ComplexType one_ratio(psi_ratios_all[s][i]);
         const RealType ratio_c                 = one_ratio.real();
         const RealType ratio_s                 = one_ratio.imag();
         const RealType* restrict phases_c      = phases.data(0);
         const RealType* restrict phases_s      = phases.data(1);
         const RealType* restrict phases_vPos_c = phases_vPos[s].data(0);
         const RealType* restrict phases_vPos_s = phases_vPos[s].data(1);
         RealType* restrict nofK_here           = nofK.data();
 #pragma omp simd aligned(nofK_here, phases_c, phases_s, phases_vPos_c, phases_vPos_s : QMC_SIMD_ALIGNMENT)
         for (int ik = 0; ik < nk; ++ik)
           nofK_here[ik] += (phases_c[ik] * phases_vPos_c[ik] - phases_s[ik] * phases_vPos_s[ik]) * ratio_c -
               (phases_s[ik] * phases_vPos_c[ik] + phases_c[ik] * phases_vPos_s[ik]) * ratio_s;
       }
     }
 
     // accumulate data
     for (int ik = 0; ik < nofK.size(); ++ik)
       data_[ik] += weight * nofK[ik] * norm_nofK;
   }
 }

◆ collect()

void collect ( const RefVector< OperatorEstBase > & operator_estimators )

overridevirtual

this allows the EstimatorManagerNew to reduce without needing to know the details of MomentumDistribution's data.

can use base class default until crowd level MomentumDistribution estimators don't have a copy of the density grid.

Reimplemented from OperatorEstBase.

Definition at line 305 of file MomentumDistribution.cpp.

References OperatorEstBase::collect(), qmcplusplus::crowd, and OperatorEstBase::data_locality_.

 {
   if (data_locality_ == DataLocality::crowd)
   {
     OperatorEstBase::collect(type_erased_operator_estimators);
   }
   else
   {
     throw std::runtime_error("You cannot call collect on a MomentumDistribution with this DataLocality");
   }
 }

◆ registerOperatorEstimator()

void registerOperatorEstimator ( hdf_archive & file )

overridevirtual

this allows the EstimatorManagerNew to reduce without needing to know the details of MomentumDistribution's data.

can use base class default until crowd level MomentumDistribution estimators don't have a copy of the density grid. this gets us into the hdf5 file

Just parroting for now don't fully understand. , needs to be unraveled and simplified the hdf5 output is another big state big coupling design.

Reimplemented from OperatorEstBase.

Definition at line 318 of file MomentumDistribution.cpp.

References OperatorEstBase::h5desc_, MomentumDistribution::kPoints, MomentumDistribution::kWeights, MomentumDistribution::nofK, and qmcplusplus::Units::time::s.

 {
   using namespace std::string_literals;
   //descriptor for the data, 1-D data
   std::vector<int> ng(1);
   //add nofk
   ng[0] = nofK.size();
   h5desc_.push_back({{"nofk"s}});
   auto& h5o = h5desc_.back();
   //h5o.set_dimensions(ng, my_index_);
   h5o.set_dimensions(ng, 0); // JTK: doesn't seem right
   h5o.addProperty(const_cast<std::vector<PosType>&>(kPoints), "kpoints", file);
   h5o.addProperty(const_cast<std::vector<int>&>(kWeights), "kweights", file);
 }

◆ spawnCrowdClone()

std::unique_ptr< OperatorEstBase > spawnCrowdClone ( ) const

overridevirtual

standard interface

Implements OperatorEstBase.

Definition at line 179 of file MomentumDistribution.cpp.

References OperatorEstBase::data_, OperatorEstBase::data_locality_, qmcplusplus::queue, and qmcplusplus::rank.

 {
   std::size_t data_size    = data_.size();
   auto spawn_data_locality = data_locality_;
 
   if (data_locality_ == DataLocality::rank)
   {
     // This is just a stub until a memory saving optimization is deemed necessary
     spawn_data_locality = DataLocality::queue;
     data_size           = 0;
     throw std::runtime_error("There is no memory savings implementation for MomentumDistribution");
   }
 
   auto spawn = std::make_unique<MomentumDistribution>(*this, spawn_data_locality);
   spawn->get_data().resize(data_size);
   return spawn;
 }

◆ startBlock()

void startBlock ( int steps )

overridevirtual

This allows us to allocate the necessary data for the DataLocality::queue.

Implements OperatorEstBase.

Definition at line 219 of file MomentumDistribution.cpp.

 {
   //if (data_locality_ == DataLocality::rank)
   //{
   //  app_log()<<"MD::startBlock dl rank\n";
   //  size_t data_size  = 10; // jtk fix
   //  data_->reserve(data_size);
   //  data_->resize(0);
   //}
   //else
   //  app_log()<<"MD::startBlock dl other\n";
 }

Friends And Related Function Documentation

◆ testing::MomentumDistributionTests

friend class testing::MomentumDistributionTests

friend

Definition at line 130 of file MomentumDistribution.h.

Member Data Documentation

◆ input_

const MomentumDistributionInput input_

input values

Definition at line 44 of file MomentumDistribution.h.

Referenced by MomentumDistribution::accumulate(), and MomentumDistribution::MomentumDistribution().

◆ kdotp

Vector<RealType> kdotp

nofK internal

Definition at line 65 of file MomentumDistribution.h.

Referenced by MomentumDistribution::accumulate(), and MomentumDistribution::MomentumDistribution().

◆ kPoints

std::vector<PosType> kPoints

list of k-points in Cartesian Coordinates

Definition at line 52 of file MomentumDistribution.h.

Referenced by MomentumDistribution::accumulate(), MomentumDistribution::MomentumDistribution(), MomentumDistribution::registerOperatorEstimator(), and MomentumDistributionTests::testCopyConstructor().

◆ kWeights

std::vector<int> kWeights

weight of k-points (make use of symmetry)

Definition at line 54 of file MomentumDistribution.h.

Referenced by MomentumDistribution::registerOperatorEstimator().

◆ Lattice

const LatticeType Lattice

lattice vector

Definition at line 48 of file MomentumDistribution.h.

◆ nofK

aligned_vector<RealType> nofK

nofK

Definition at line 71 of file MomentumDistribution.h.

Referenced by MomentumDistribution::accumulate(), MomentumDistribution::MomentumDistribution(), and MomentumDistribution::registerOperatorEstimator().

◆ norm_nofK

const RealType norm_nofK

normalization factor for n(k)

Definition at line 50 of file MomentumDistribution.h.

Referenced by MomentumDistribution::accumulate().

◆ phases

VectorSoaContainer<RealType, 2> phases

phases

Definition at line 67 of file MomentumDistribution.h.

Referenced by MomentumDistribution::accumulate(), and MomentumDistribution::MomentumDistribution().

◆ phases_vPos

std::vector<VectorSoaContainer<RealType, 2> > phases_vPos

phases of vPos

Definition at line 69 of file MomentumDistribution.h.

Referenced by MomentumDistribution::accumulate(), and MomentumDistribution::MomentumDistribution().

◆ psi_ratios

std::vector<ValueType> psi_ratios

wavefunction ratios

Definition at line 61 of file MomentumDistribution.h.

Referenced by MomentumDistribution::accumulate(), and MomentumDistribution::MomentumDistribution().

◆ psi_ratios_all

Matrix<ValueType> psi_ratios_all

wavefunction ratios all samples

Definition at line 63 of file MomentumDistribution.h.

Referenced by MomentumDistribution::accumulate(), and MomentumDistribution::MomentumDistribution().

◆ twist

const PosType twist

twist angle

Definition at line 46 of file MomentumDistribution.h.

Referenced by MomentumDistribution::MomentumDistribution(), and MomentumDistributionTests::testCopyConstructor().

◆ vPos

std::vector<PosType> vPos

sample positions

Definition at line 59 of file MomentumDistribution.h.

Referenced by MomentumDistribution::accumulate(), and MomentumDistribution::MomentumDistribution().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Estimators/MomentumDistribution.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Estimators/MomentumDistribution.cpp

Public Types

Public Member Functions

Public Attributes

Private Member Functions

Friends

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ ComplexType

◆ LatticeType

◆ PosType

◆ RealType

◆ ValueType

Constructor & Destructor Documentation

◆ MomentumDistribution() [1/3]

◆ MomentumDistribution() [2/3]

◆ MomentumDistribution() [3/3]

Member Function Documentation

◆ accumulate()

◆ collect()

◆ registerOperatorEstimator()

◆ spawnCrowdClone()

◆ startBlock()

Friends And Related Function Documentation

◆ testing::MomentumDistributionTests

Member Data Documentation

◆ input_

◆ kdotp

◆ kPoints

◆ kWeights

◆ Lattice

◆ nofK

◆ norm_nofK

◆ phases

◆ phases_vPos

◆ psi_ratios

◆ psi_ratios_all

◆ twist

◆ vPos