Class to handle FS corrections. More...

Inheritance diagram for QMCFiniteSize:

Collaboration diagram for QMCFiniteSize:

Public Types
using	LRHandlerType = LRCoulombSingleton::LRHandlerType

using	GridType = LRCoulombSingleton::GridType

using	RadFunctorType = LRCoulombSingleton::RadFunctorType

using	mRealType = LRHandlerType::mRealType

using	Grid_t = SkParserBase::Grid_t

using	RealType = QMCTraits::RealType

using	FullPrecRealType = QMCTraits::FullPrecRealType

using	PosType = QMCTraits::PosType

Public Member Functions
	QMCFiniteSize ()

	QMCFiniteSize (SkParserBase *skparser_i)

	~QMCFiniteSize ()

void	setSkParser (SkParserBase *skparser_i)

bool	validateXML () override
	validate the input file More...

bool	execute () override
	execute the main function More...

void	build_spherical_grid (IndexType mtheta, IndexType mphi)

void	getSkInfo (UBspline_3d_d *spline, std::vector< RealType > &symmatelem)

UBspline_3d_d *	getSkSpline (std::vector< RealType > sk, RealType limit=1.0)

RealType	sphericalAvgSk (UBspline_3d_d *spline, RealType k)

RealType	integrate_spline (UBspline_1d_d *spline, RealType a, RealType b, IndexType N)

UBspline_1d_d *	spline_clamped (std::vector< RealType > &grid, std::vector< RealType > &vals, RealType lVal, RealType rVal)

void	initialize ()

void	calcPotentialCorrection ()

void	calcLeadingOrderCorrections ()

void	summary ()

RealType	calcPotentialDiscrete (std::vector< RealType > sk)

RealType	calcPotentialInt (std::vector< RealType > sk)

Public Member Functions inherited from QMCAppBase
	QMCAppBase ()
	constructor More...

virtual	~QMCAppBase ()
	destructor More...

bool	parse (const std::string &infile)
	parse an input file More...

void	saveXml ()
	save the xml document More...

const std::string &	getTitle () const

Private Member Functions
bool	processPWH (xmlNodePtr cur)

void	wfnPut (xmlNodePtr cur)

void	initBreakup ()

void	printSkRawSphAvg (const std::vector< RealType > &sk)

void	printSkSplineSphAvg (UBspline_3d_d *spline)

Private Attributes
SkParserBase *	skparser

ParticleSetPool	ptclPool

RealType	myRcut

RealType	myConst

ParticleSet *	P

RealType	h

std::vector< PosType >	sphericalgrid

std::unique_ptr< LRHandlerType >	AA

std::unique_ptr< RadFunctorType >	rVs

Grid_t	gridx

Grid_t	gridy

Grid_t	gridz

KContainer	Klist

std::vector< TinyVector< int, OHMMS_DIM > >	kpts

std::vector< RealType >	SK_raw

std::vector< RealType >	SKerr_raw

std::vector< RealType >	SK

std::vector< RealType >	SKerr

IndexType	mtheta

IndexType	mphi

IndexType	NumSamples

RealType	Ne

RealType	Vol

RealType	rs

RealType	rho

RealType	tlo

RealType	tloerr

RealType	vlo

RealType	vloerr

RealType	Vfs

RealType	Vfserr

Additional Inherited Members
Protected Member Functions inherited from QMCAppBase
bool	pushDocument (const std::string &infile)
	open a new document More...

void	popDocument ()
	close the current document More...

Protected Attributes inherited from QMCAppBase
std::stack< Libxml2Document * >	xml_doc_stack_
	stack of xml document More...

ProjectData	my_project_
	project description More...

RandomNumberControl	my_random_control_
	random number controller More...

Private Types inherited from QMCTraits
enum	{ DIM = OHMMS_DIM, DIM_VGL = OHMMS_DIM + 2 }

using	QTBase = QMCTypes< OHMMS_PRECISION, DIM >

using	QTFull = QMCTypes< OHMMS_PRECISION_FULL, DIM >

using	RealType = QTBase::RealType

using	ComplexType = QTBase::ComplexType

using	ValueType = QTBase::ValueType

using	PosType = QTBase::PosType

using	GradType = QTBase::GradType

using	TensorType = QTBase::TensorType

using	IndexType = OHMMS_INDEXTYPE
	define other types More...

using	FullPrecRealType = QTFull::RealType

using	FullPrecValueType = QTFull::ValueType

using	PropertySetType = RecordNamedProperty< FullPrecRealType >
	define PropertyList_t More...

using	PtclGrpIndexes = std::vector< std::pair< int, int > >

Detailed Description

Class to handle FS corrections.

Implements finite size corrections from Holzmann et al., PRB (2016) Currently implements Eqn. (30), using a long-rang break up of the Coulomb interaction and a spline representation of S(k). S(k) is obtained from SkParserBase

Definition at line 19 of file QMCFiniteSize.h.

Member Typedef Documentation

◆ FullPrecRealType

using FullPrecRealType = QMCTraits::FullPrecRealType

Definition at line 28 of file QMCFiniteSize.h.

◆ Grid_t

using Grid_t = SkParserBase::Grid_t

Definition at line 26 of file QMCFiniteSize.h.

◆ GridType

using GridType = LRCoulombSingleton::GridType

Definition at line 23 of file QMCFiniteSize.h.

◆ LRHandlerType

using LRHandlerType = LRCoulombSingleton::LRHandlerType

Definition at line 22 of file QMCFiniteSize.h.

◆ mRealType

using mRealType = LRHandlerType::mRealType

Definition at line 25 of file QMCFiniteSize.h.

◆ PosType

using PosType = QMCTraits::PosType

Definition at line 29 of file QMCFiniteSize.h.

◆ RadFunctorType

using RadFunctorType = LRCoulombSingleton::RadFunctorType

Definition at line 24 of file QMCFiniteSize.h.

◆ RealType

using RealType = QMCTraits::RealType

Definition at line 27 of file QMCFiniteSize.h.

Constructor & Destructor Documentation

◆ QMCFiniteSize() [1/2]

QMCFiniteSize ( )

Definition at line 13 of file QMCFiniteSize.cpp.

References qmcplusplus::app_log(), QMCFiniteSize::build_spherical_grid(), QMCFiniteSize::h, QMCFiniteSize::mphi, and QMCFiniteSize::mtheta.

     : skparser(NULL), ptclPool(NULL), myRcut(0.0), myConst(0.0), P(NULL), h(0.0), sphericalgrid(0)
 {
   IndexType mtheta = 80;
   IndexType mphi   = 80;
   app_log() << "Building spherical grid. n_theta x n_phi = " << mtheta << " x " << mphi << std::endl;
   build_spherical_grid(mtheta, mphi);
   h = 0.1;
 }

◆ QMCFiniteSize() [2/2]

QMCFiniteSize ( SkParserBase * skparser_i )

Definition at line 23 of file QMCFiniteSize.cpp.

References QMCFiniteSize::build_spherical_grid(), QMCFiniteSize::h, QMCFiniteSize::mphi, QMCFiniteSize::mtheta, and QMCFiniteSize::NumSamples.

     : skparser(skparser_i), ptclPool(NULL), myRcut(0.0), myConst(0.0), P(NULL), h(0.0), sphericalgrid(0)
 {
   mtheta     = 80;
   mphi       = 80;
   h          = 0.1;
   NumSamples = 1000;
   build_spherical_grid(mtheta, mphi);
 }

◆ ~QMCFiniteSize()

~QMCFiniteSize ( )

inline

Definition at line 32 of file QMCFiniteSize.h.

32 {};

Member Function Documentation

◆ build_spherical_grid()

void build_spherical_grid	(	IndexType	mtheta,
		IndexType	mphi
	)

Definition at line 33 of file QMCFiniteSize.cpp.

References qmcplusplus::cos(), qmcplusplus::Units::distance::m, QMCFiniteSize::mphi, QMCFiniteSize::mtheta, qmcplusplus::n, qmcplusplus::sin(), QMCFiniteSize::sphericalgrid, and qmcplusplus::sqrt().

Referenced by QMCFiniteSize::QMCFiniteSize().

 {
   //Spherical grid from https://www.cmu.edu/biolphys/deserno/pdf/sphere_equi.pdf
   RealType alpha = 4.0 * M_PI / (mtheta * mphi);
   RealType d     = std::sqrt(alpha);
   RealType Mt    = int(std::round(M_PI / d));
   RealType Dt    = M_PI / Mt;
   RealType Dp    = alpha / Dt;
   int count      = 0;
   for (int m = 0; m < Mt; m++)
   {
     RealType theta = M_PI * (m + 0.5) / Mt;
     RealType Mp    = int(std::round(2 * M_PI * std::sin(theta) / Dp));
     for (int n = 0; n < Mp; n++)
     {
       IndexType gindex = m * mtheta + n;
       RealType phi     = 2 * M_PI * n / Mp;
       PosType tmp;
       tmp[0] = std::sin(theta) * std::cos(phi);
       tmp[1] = std::sin(theta) * std::sin(phi);
       tmp[2] = std::cos(theta);
       sphericalgrid.push_back(tmp);
     }
   }
 }

◆ calcLeadingOrderCorrections()

void calcLeadingOrderCorrections ( )

Definition at line 541 of file QMCFiniteSize.cpp.

References QMCFiniteSize::getSkInfo(), QMCFiniteSize::getSkSpline(), qmcplusplus::getStats(), QMCFiniteSize::Ne, QMCFiniteSize::NumSamples, QMCFiniteSize::rho, QMCFiniteSize::SK, QMCFiniteSize::SKerr, QMCFiniteSize::tlo, QMCFiniteSize::tloerr, QMCFiniteSize::vlo, and QMCFiniteSize::vloerr.

Referenced by QMCFiniteSize::execute().

 {
   RandomGenerator rng;
 
   std::vector<RealType> bs(NumSamples);
 #pragma omp parallel for
   for (int i = 0; i < NumSamples; i++)
   {
     std::vector<RealType> newSK(SK.size());
     for (int j = 0; j < SK.size(); j++)
     {
       FullPrecRealType chi;
       chi      = rng();
       newSK[j] = SK[j] + SKerr[j] * chi;
     }
     UBspline_3d_d* spline = getSkSpline(newSK);
     std::vector<RealType> Amat;
     getSkInfo(spline, Amat);
     bs[i] = (Amat[0] + Amat[1] + Amat[2]) / 3.0;
   }
 
   RealType b, berr;
   getStats(bs, b, berr);
 
   vlo    = 2 * M_PI * rho * b / RealType(Ne);
   vloerr = (2 * M_PI * rho / RealType(Ne)) * berr;
   tlo    = 1.0 / RealType(Ne * b * 8);
   tloerr = berr / (8 * RealType(Ne) * b * b);
 }

◆ calcPotentialCorrection()

void calcPotentialCorrection ( )

Definition at line 501 of file QMCFiniteSize.cpp.

References QMCFiniteSize::calcPotentialDiscrete(), QMCFiniteSize::calcPotentialInt(), qmcplusplus::getStats(), QMCFiniteSize::NumSamples, QMCFiniteSize::SK, QMCFiniteSize::SK_raw, QMCFiniteSize::SKerr, QMCFiniteSize::SKerr_raw, qmcplusplus::sqrt(), QMCFiniteSize::Vfs, and QMCFiniteSize::Vfserr.

Referenced by QMCFiniteSize::execute().

 {
   //resample vsums and vints
   std::vector<RealType> vsums, vints;
   vsums.resize(NumSamples);
   vints.resize(NumSamples);
 
   RandomGenerator rng;
 #pragma omp parallel for
   for (int i = 0; i < NumSamples; i++)
   {
     std::vector<RealType> newSK_raw(SK_raw.size());
     for (int j = 0; j < SK_raw.size(); j++)
     {
       FullPrecRealType chi;
       chi          = rng();
       newSK_raw[j] = SK_raw[j] + SKerr_raw[j] * chi;
     }
     vsums[i] = calcPotentialDiscrete(newSK_raw);
 
     std::vector<RealType> newSK(SK.size());
     for (int j = 0; j < SK.size(); j++)
     {
       FullPrecRealType chi;
       chi      = rng();
       newSK[j] = SK[j] + SKerr[j] * chi;
     }
     vints[i] = calcPotentialInt(newSK);
   }
 
   RealType vint, vinterr;
   getStats(vints, vint, vinterr);
 
   RealType vsum, vsumerr;
   getStats(vsums, vsum, vsumerr);
 
   Vfs    = vint - vsum;
   Vfserr = std::sqrt(vinterr * vinterr + vsumerr * vsumerr);
 }

◆ calcPotentialDiscrete()

QMCFiniteSize::RealType calcPotentialDiscrete ( std::vector< RealType > sk )

Definition at line 460 of file QMCFiniteSize.cpp.

References QMCFiniteSize::AA, QMCFiniteSize::Klist, and KContainer::kshell.

Referenced by QMCFiniteSize::calcPotentialCorrection().

 {
   //This is the \frac{1}{Omega} \sum_{\mathbf{k}} \frac{v_k}{2} S(\mathbf{k}) term.
   return 0.5 * AA->evaluate_w_sk(Klist.kshell, sk.data());
 }

◆ calcPotentialInt()

QMCFiniteSize::RealType calcPotentialInt ( std::vector< RealType > sk )

Definition at line 466 of file QMCFiniteSize.cpp.

References QMCFiniteSize::AA, QMCFiniteSize::getSkSpline(), QMCFiniteSize::integrate_spline(), QMCFiniteSize::Klist, KContainer::kshell, QMCFiniteSize::sphericalAvgSk(), QMCFiniteSize::spline_clamped(), and QMCFiniteSize::Vol.

Referenced by QMCFiniteSize::calcPotentialCorrection().

 {
   auto spline = std::unique_ptr<UBspline_3d_d, void (*)(void*)>{getSkSpline(sk), destroy_Bspline};
 
   RealType kmax   = AA->get_kc();
   IndexType ngrid = 2 * Klist.kshell.size() - 1; //make a lager kmesh
 
   std::vector<RealType> unigrid1d, k2vksk;
   RealType dk = kmax / ngrid;
 
   unigrid1d.push_back(0.0);
   k2vksk.push_back(0.0);
   for (int i = 1; i < ngrid; i++)
   {
     RealType kval = i * dk;
     unigrid1d.push_back(kval);
     RealType skavg = sphericalAvgSk(spline.get(), kval);
     RealType k2vk  = kval * kval * AA->evaluate_vlr_k(kval); //evaluation for arbitrary kshell for any LRHandler
     k2vksk.push_back(0.5 * k2vk * skavg);
   }
 
   k2vksk.push_back(0.0);
   unigrid1d.push_back(kmax);
 
   auto integrand =
       std::unique_ptr<UBspline_1d_d, void (*)(void*)>{spline_clamped(unigrid1d, k2vksk, 0.0, 0.0), destroy_Bspline};
 
   //Integrate the spline and compute the thermodynamic limit.
   RealType integratedval = integrate_spline(integrand.get(), 0.0, kmax, 200);
   RealType intnorm       = Vol / 2.0 / M_PI / M_PI; //The volume factor here is because 1/Vol is
                                                     //included in QMCPACK's v_k.  See CoulombFunctor.
 
   return intnorm * integratedval;
 }

◆ execute()

bool execute ( )

overridevirtual

execute the main function

Implements QMCAppBase.

Definition at line 602 of file QMCFiniteSize.cpp.

References QMCFiniteSize::calcLeadingOrderCorrections(), QMCFiniteSize::calcPotentialCorrection(), SkParserBase::get_sk(), SkParserBase::get_sk_raw(), SkParserBase::get_skerr_raw(), QMCFiniteSize::getSkSpline(), QMCFiniteSize::initialize(), SkParserBase::is_normalized(), QMCFiniteSize::Ne, QMCFiniteSize::printSkRawSphAvg(), QMCFiniteSize::printSkSplineSphAvg(), QMCFiniteSize::SK, QMCFiniteSize::SK_raw, QMCFiniteSize::SKerr, QMCFiniteSize::SKerr_raw, QMCFiniteSize::skparser, and QMCFiniteSize::summary().

 {
   initialize();
   //Print Spherical Avg from data
   SK_raw    = skparser->get_sk_raw();
   SKerr_raw = skparser->get_skerr_raw();
   if (skparser->is_normalized() == false)
   {
     for (int i = 0; i < SK_raw.size(); i++)
     {
       SK_raw[i] /= RealType(Ne);
       SKerr_raw[i] /= RealType(Ne);
     }
   }
   printSkRawSphAvg(SK_raw);
 
   //Print Spherical Avg from spline
   skparser->get_sk(SK, SKerr); //now have SK on full grid
   if (skparser->is_normalized() == false)
   {
     for (IndexType i = 0; i < SK.size(); i++)
     {
       SK[i] /= RealType(Ne);
       SKerr[i] /= RealType(Ne);
     }
   }
   UBspline_3d_d* sk3d_spline = getSkSpline(SK);
   printSkSplineSphAvg(sk3d_spline);
 
   calcLeadingOrderCorrections();
   calcPotentialCorrection();
 
   summary();
 
   return true;
 }

◆ getSkInfo()

void getSkInfo	(	UBspline_3d_d *	spline,
		std::vector< RealType > &	symmatelem
	)

Definition at line 216 of file QMCFiniteSize.cpp.

References ParticleSet::getLattice(), QMCFiniteSize::h, and QMCFiniteSize::P.

Referenced by QMCFiniteSize::calcLeadingOrderCorrections(), and QMCFiniteSize::printSkSplineSphAvg().

 {
   symmatelem.resize(6);
   FullPrecRealType sx(0), sy(0), sz(0), sxy(0), sxz(0), syz(0);
   RealType h2 = h * h;
 
   PosType disp;
   PosType disp_lat;
 
   disp[0]  = h;
   disp[1]  = 0;
   disp[2]  = 0;
   disp_lat = P->getLattice().k_unit(disp);
   eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sx);
 
   disp[0]  = 0;
   disp[1]  = h;
   disp[2]  = 0;
   disp_lat = P->getLattice().k_unit(disp);
   eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sy);
 
   disp[0]  = 0;
   disp[1]  = 0;
   disp[2]  = h;
   disp_lat = P->getLattice().k_unit(disp);
   eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sz);
 
   disp[0]  = h;
   disp[1]  = h;
   disp[2]  = 0;
   disp_lat = P->getLattice().k_unit(disp);
   eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sxy);
 
   disp[0]  = h;
   disp[1]  = 0;
   disp[2]  = h;
   disp_lat = P->getLattice().k_unit(disp);
   eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sxz);
 
   disp[0]  = 0;
   disp[1]  = h;
   disp[2]  = h;
   disp_lat = P->getLattice().k_unit(disp);
   eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &syz);
 
   symmatelem[0] = RealType(sx) / h2;
   symmatelem[1] = RealType(sy) / h2;
   symmatelem[2] = RealType(sz) / h2;
   symmatelem[3] = 0.5 * RealType(sxy - sx - sy) / h2;
   symmatelem[4] = 0.5 * RealType(sxz - sx - sz) / h2;
   symmatelem[5] = 0.5 * RealType(syz - sy - sz) / h2;
 }

◆ getSkSpline()

UBspline_3d_d * getSkSpline	(	std::vector< RealType >	sk,
		RealType	limit = `1.0`
	)

Definition at line 159 of file QMCFiniteSize.cpp.

References QMCFiniteSize::AA, LinearGrid< T, CT >::einspline_grid(), ParticleSet::getLattice(), QMCFiniteSize::gridx, QMCFiniteSize::gridy, QMCFiniteSize::gridz, OneDimGridBase< T, CT >::lower_bound, QMCFiniteSize::P, and OneDimGridBase< T, CT >::upper_bound.

Referenced by QMCFiniteSize::calcLeadingOrderCorrections(), QMCFiniteSize::calcPotentialInt(), and QMCFiniteSize::execute().

 {
   //get the einspline grids.
   Ugrid esgridx = gridx.einspline_grid();
   Ugrid esgridy = gridy.einspline_grid();
   Ugrid esgridz = gridz.einspline_grid();
 
   //setup the einspline boundary conditions.
   BCtype_d bcx;
   BCtype_d bcy;
   BCtype_d bcz;
 
   //This piece iterates through S(k) and sets
   //pieces beyond the k-cutoff equal to 1.
   //A violent approximation if S(k) is not converged, but
   //better than S(k)=0.
   double kc     = AA->get_kc();
   double kcutsq = kc * kc;
 
   for (int i = int(gridx.lower_bound), skindex = 0; i <= int(gridx.upper_bound); i++)
     for (int j = int(gridy.lower_bound); j <= int(gridy.upper_bound); j++)
       for (int k = int(gridz.lower_bound); k <= int(gridz.upper_bound); k++)
       {
         PosType v;
         v[0]         = i;
         v[1]         = j;
         v[2]         = k;
         RealType ksq = P->getLattice().ksq(v);
 
         if (ksq > kcutsq)
           sk[skindex] = limit;
         skindex++;
       }
   //No particular BC's on the edge of S(k).
 
   bcx.lCode = NATURAL;
   bcx.rCode = NATURAL;
   bcx.lVal  = 1.0;
   bcx.rVal  = 1.0;
 
   bcy.lCode = NATURAL;
   bcy.rCode = NATURAL;
   bcy.lVal  = 1.0;
   bcy.rVal  = 1.0;
 
   bcz.lCode = NATURAL;
   bcz.rCode = NATURAL;
   bcz.lVal  = 1.0;
   bcz.rVal  = 1.0;
 
   //hack for QMC_MIXED_PRECISION to interface to UBspline_3d_d
   std::vector<FullPrecRealType> sk_fp(sk.begin(), sk.end());
   UBspline_3d_d* spline = create_UBspline_3d_d(esgridx, esgridy, esgridz, bcx, bcy, bcz, sk_fp.data());
 
   return spline;
 }

◆ initBreakup()

void initBreakup ( )

private

Definition at line 142 of file QMCFiniteSize.cpp.

References QMCFiniteSize::AA, qmcplusplus::app_log(), LRCoulombSingleton::createSpline4RbyVs(), LRCoulombSingleton::getHandler(), ParticleSet::getLattice(), ParticleSetPool::getParticleSet(), QMCFiniteSize::myRcut, QMCFiniteSize::P, QMCFiniteSize::ptclPool, and QMCFiniteSize::rVs.

Referenced by QMCFiniteSize::initialize().

 {
   app_log() << "=========================================================\n";
   app_log() << " Initializing Long Range Breakup (Esler) \n";
   app_log() << "=========================================================\n";
   P      = ptclPool.getParticleSet("e");
   AA     = LRCoulombSingleton::getHandler(*P);
   myRcut = AA->get_rc();
   auto myGrid = LinearGrid<RealType>();
   int ng = P->getLattice().num_ewald_grid_points;
   myGrid.set(0, myRcut, ng);
   if (rVs == nullptr)
   {
     rVs = LRCoulombSingleton::createSpline4RbyVs(AA.get(), myRcut, myGrid);
   }
 }

◆ initialize()

void initialize ( )

Definition at line 356 of file QMCFiniteSize.cpp.

References SkParserBase::get_grid(), ParticleSet::getLattice(), ParticleSet::getSimulationCell(), ParticleSet::getTotalNum(), QMCFiniteSize::gridx, QMCFiniteSize::gridy, QMCFiniteSize::gridz, SkParserBase::has_grid(), QMCFiniteSize::initBreakup(), QMCFiniteSize::Klist, KContainer::kpts, QMCFiniteSize::kpts, QMCFiniteSize::Ne, QMCFiniteSize::P, qmcplusplus::pow(), QMCFiniteSize::rho, QMCFiniteSize::rs, SkParserBase::set_grid(), QMCFiniteSize::skparser, and QMCFiniteSize::Vol.

Referenced by QMCFiniteSize::execute().

 {
   //Initialize the long range breakup. Chosen in input xml
   initBreakup();
   Ne    = P->getTotalNum();
   Vol   = P->getLattice().Volume;
   rs    = std::pow(3.0 / (4 * M_PI) * Vol / RealType(Ne), 1.0 / 3.0);
   rho   = RealType(Ne) / Vol;
   Klist = P->getSimulationCell().getKLists();
   kpts  = Klist.kpts; //These are in reduced coordinates.
                       //Easier to spline, but will have to convert
                       //for real space integration.
 
   if (!skparser->has_grid())
     skparser->set_grid(kpts);
   std::cout << "Grid computed.\n";
 
   skparser->get_grid(gridx, gridy, gridz);
 }

◆ integrate_spline()

QMCFiniteSize::RealType integrate_spline	(	UBspline_1d_d *	spline,
		RealType	a,
		RealType	b,
		IndexType	N
	)

Definition at line 326 of file QMCFiniteSize.cpp.

References qmcplusplus::Units::force::N.

Referenced by QMCFiniteSize::calcPotentialInt().

 {
   if (N % 2 != 0) // if N odd, warn that destruction is imminent
   {
     std::cerr << "Warning in integrate_spline: N must be even!\n";
     N = N - 1; // No risk of overflow
   }
 
   RealType eps         = (b - a) / RealType(N);
   RealType sum         = 0.0;
   FullPrecRealType tmp = 0.0; //hack to interface to UBspline_1d_d
   RealType xi          = 0.0;
   for (int i = 1; i < N / 2; i++)
   {
     xi = a + (2 * i - 2) * eps;
     eval_UBspline_1d_d(spline, xi, &tmp);
     sum += RealType(tmp);
 
     xi = a + (2 * i - 1) * eps;
     eval_UBspline_1d_d(spline, xi, &tmp);
     sum += 4 * tmp;
 
     xi = a + (2 * i) * eps;
     eval_UBspline_1d_d(spline, xi, &tmp);
     sum += tmp;
   }
 
   return (eps / 3.0) * sum;
 }

◆ printSkRawSphAvg()

void printSkRawSphAvg ( const std::vector< RealType > & sk )

private

Definition at line 376 of file QMCFiniteSize.cpp.

References QMCFiniteSize::AA, qmcplusplus::app_log(), QMCFiniteSize::Klist, KContainer::kshell, KContainer::ksq, qmcplusplus::n, and qmcplusplus::sqrt().

Referenced by QMCFiniteSize::execute().

 {
   std::vector<RealType> vsk_1d(Klist.kshell.size());
 
   // Average within each shell
   for (int ks = 0; ks < Klist.kshell.size() - 1; ks++)
   {
     RealType u = 0;
     RealType n = 0;
     for (int ki = Klist.kshell[ks]; ki < Klist.kshell[ks + 1]; ki++)
     {
       u += sk[ki];
       n++;
     }
     if (n != 0)
     {
       vsk_1d[ks] = u / n;
     }
     else
     {
       vsk_1d[ks] = 0;
     }
   }
 
   app_log() << std::fixed;
   app_log() << "\nSpherically averaged raw S(k):\n";
   app_log() << std::setw(12) << "k" << std::setw(12) << "S(k)" << std::setw(12) << "vk"
             << "\n";
   for (int ks = 0; ks < Klist.kshell.size() - 1; ks++)
   {
     app_log() << std::setw(12) << std::setprecision(8) << std::sqrt(Klist.ksq[Klist.kshell[ks]]) << std::setw(12)
               << std::setprecision(8) << vsk_1d[ks] << std::setw(12) << std::setprecision(8) << AA->Fk_symm[ks] << '\n';
   }
 
   if (vsk_1d[Klist.kshell.size() - 2] < 0.99)
   {
     app_log() << "####################################################################\n";
     app_log() << "WARNING: The S(k) in the largest kshell is less than 0.99\n";
     app_log() << "         This code assumes the S(k) is converged to 1.0 at large k\n";
     app_log() << "         You may need to rerun with a larger LR_dim_cutoff\n";
     app_log() << "####################################################################\n";
   }
 }

◆ printSkSplineSphAvg()

void printSkSplineSphAvg ( UBspline_3d_d * spline )

private

Definition at line 420 of file QMCFiniteSize.cpp.

References QMCFiniteSize::AA, qmcplusplus::app_log(), QMCFiniteSize::getSkInfo(), and QMCFiniteSize::sphericalAvgSk().

Referenced by QMCFiniteSize::execute().

 {
   std::vector<RealType> Amat;
   getSkInfo(spline, Amat);
 
   app_log() << "\n=========================================================\n";
   app_log() << " S(k) Info \n";
   app_log() << "=========================================================\n";
   app_log() << "S(k) anisotropy near k=0\n";
   app_log() << "------------------------\n";
   app_log() << "  a_xx = " << Amat[0] << std::endl;
   app_log() << "  a_yy = " << Amat[1] << std::endl;
   app_log() << "  a_zz = " << Amat[2] << std::endl;
   app_log() << "  a_xy = " << Amat[3] << std::endl;
   app_log() << "  a_xz = " << Amat[4] << std::endl;
   app_log() << "  a_yz = " << Amat[5] << std::endl;
   app_log() << "------------------------\n";
 
   RealType b = (Amat[0] + Amat[1] + Amat[2]) / 3.0;
 
   app_log() << "Spherically averaged S(k) near k=0\n";
   app_log() << "S(k)=b*k^2   b = " << b << std::endl;
   app_log() << "------------------------\n";
   app_log() << std::endl;
 
   RealType kmax = AA->get_kc();
   RealType nk   = 100;
   RealType kdel = kmax / (nk - 1.0);
 
   app_log() << "\nSpherically averaged splined S(k):\n";
   app_log() << std::setw(12) << "k" << std::setw(12) << "S(k)"
             << "\n";
   for (int k = 0; k < nk; k++)
   {
     RealType kval = kdel * k;
     app_log() << std::setw(12) << std::setprecision(8) << kval << std::setw(12) << std::setprecision(8)
               << sphericalAvgSk(spline, kval) << "\n";
   }
 }

◆ processPWH()

bool processPWH ( xmlNodePtr cur )

private

Definition at line 118 of file QMCFiniteSize.cpp.

References QMCFiniteSize::ptclPool, ParticleSetPool::put(), ParticleSetPool::readSimulationCellXML(), and QMCFiniteSize::wfnPut().

Referenced by QMCFiniteSize::validateXML().

 {
   //return true and will be ignored
   if (cur == NULL)
     return true;
   bool inputnode = true;
   //save the root to grep @tilematrix
   xmlNodePtr cur_root = cur;
   cur                 = cur->children;
   while (cur != NULL)
   {
     std::string cname((const char*)cur->name);
     if (cname == "simulationcell")
       ptclPool.readSimulationCellXML(cur);
     else if (cname == "particleset")
       ptclPool.put(cur);
     else if (cname == "wavefunction")
       wfnPut(cur);
 
     cur = cur->next;
   }
   return inputnode;
 }

◆ setSkParser()

void setSkParser ( SkParserBase * skparser_i )

inline

Definition at line 35 of file QMCFiniteSize.h.

References QMCFiniteSize::skparser.

35 { skparser = skparser_i; };

qmcplusplus::QMCFiniteSize::skparser

SkParserBase * skparser

Definition: QMCFiniteSize.h:55

◆ sphericalAvgSk()

QMCFiniteSize::RealType sphericalAvgSk	(	UBspline_3d_d *	spline,
		RealType	k
	)

Definition at line 269 of file QMCFiniteSize.cpp.

References ParticleSet::getLattice(), QMCFiniteSize::gridx, QMCFiniteSize::gridy, QMCFiniteSize::gridz, OneDimGridBase< T, CT >::lower_bound, QMCFiniteSize::P, QMCFiniteSize::sphericalgrid, and OneDimGridBase< T, CT >::upper_bound.

Referenced by QMCFiniteSize::calcPotentialInt(), and QMCFiniteSize::printSkSplineSphAvg().

 {
   RealType sum         = 0.0;
   FullPrecRealType val = 0.0;
   PosType kvec(0);
   IndexType ngrid = sphericalgrid.size();
   for (IndexType i = 0; i < ngrid; i++)
   {
     kvec     = P->getLattice().k_unit(k * sphericalgrid[i]); // to reduced coordinates
     bool inx = true;
     bool iny = true;
     bool inz = true;
     if (kvec[0] <= gridx.lower_bound || kvec[0] >= gridx.upper_bound)
       inx = false;
     if (kvec[1] <= gridy.lower_bound || kvec[1] >= gridy.upper_bound)
       iny = false;
     if (kvec[2] <= gridz.lower_bound || kvec[2] >= gridz.upper_bound)
       inz = false;
     if (!(inx & iny & inz))
       sum += 1;
     else
     {
       eval_UBspline_3d_d(spline, kvec[0], kvec[1], kvec[2], &val);
       sum += RealType(val);
     }
   }
 
   return sum / RealType(ngrid);
 }

◆ spline_clamped()

UBspline_1d_d * spline_clamped	(	std::vector< RealType > &	grid,
		std::vector< RealType > &	vals,
		RealType	lVal,
		RealType	rVal
	)

Definition at line 299 of file QMCFiniteSize.cpp.

References LinearGrid< T, CT >::set().

Referenced by QMCFiniteSize::calcPotentialInt().

 {
   //hack to interface to NUgrid stuff in double prec for MIXED build
   std::vector<FullPrecRealType> grid_fp(grid.begin(), grid.end());
 
   Grid_t lingrid;
   lingrid.set(grid_fp[0], grid_fp.back(), grid_fp.size());
   Ugrid esgrid = lingrid.einspline_grid();
 
   BCtype_d xBC;
   xBC.lVal  = lVal;
   xBC.rVal  = rVal;
   xBC.lCode = DERIV1;
   xBC.rCode = DERIV1;
   //hack to interface to NUgrid stuff in double prec for MIXED build
   std::vector<FullPrecRealType> vals_fp(vals.begin(), vals.end());
   return create_UBspline_1d_d(esgrid, xBC, vals_fp.data());
 }

◆ summary()

void summary ( )

Definition at line 571 of file QMCFiniteSize.cpp.

References qmcplusplus::app_log(), QMCFiniteSize::Ne, QMCFiniteSize::rho, QMCFiniteSize::rs, QMCFiniteSize::tlo, QMCFiniteSize::tloerr, QMCFiniteSize::Vfs, QMCFiniteSize::Vfserr, QMCFiniteSize::vlo, QMCFiniteSize::vloerr, and QMCFiniteSize::Vol.

Referenced by QMCFiniteSize::execute().

 {
   // Here are the fsc corrections to potential
   app_log() << "\n=========================================================\n";
   app_log() << " Finite Size Corrections:\n";
   app_log() << "=========================================================\n";
   app_log() << " System summary:\n";
   app_log() << std::fixed;
   app_log() << "  Nelec = " << std::setw(12) << Ne << "\n";
   app_log() << "  Vol   = " << std::setw(12) << std::setprecision(8) << Vol << " [a0^3]\n";
   app_log() << "  Ne/V  = " << std::setw(12) << std::setprecision(8) << rho << " [1/a0^3]\n";
   app_log() << "  rs/a0 = " << std::setw(12) << std::setprecision(8) << rs << "\n";
   app_log() << "\n";
   app_log() << " Leading Order Corrections:\n";
   app_log() << "  V_LO / electron = " << std::setw(12) << std::setprecision(8) << vlo << " +/- " << vloerr
             << " [Ha/electron]\n";
   app_log() << "  V_LO            = " << std::setw(12) << std::setprecision(8) << vlo * Ne << " +/- " << vloerr * Ne
             << " [Ha]\n";
   app_log() << "  T_LO / electron = " << std::setw(12) << std::setprecision(8) << tlo << " +/- " << tloerr
             << " [Ha/electron]\n";
   app_log() << "  T_LO            = " << std::setw(12) << std::setprecision(8) << tlo * Ne << " +/- " << tloerr * Ne
             << " [Ha]\n";
   app_log() << "  NB: This is a crude estimate of the kinetic energy correction!\n";
   app_log() << "\n";
   app_log() << " Beyond Leading Order (Integrated corrections):\n";
   app_log() << "  V_Int / electron = " << std::setw(12) << std::setprecision(8) << Vfs << " +/- " << Vfserr
             << " [Ha/electron]\n";
   app_log() << "  V_Int            = " << std::setw(12) << std::setprecision(8) << Vfs * Ne << " +/- " << Vfserr * Ne
             << " [Ha]\n";
 }

◆ validateXML()

bool validateXML ( )

overridevirtual

validate the input file

Implements QMCAppBase.

Definition at line 59 of file QMCFiniteSize.cpp.

References qmcplusplus::app_log(), ParticleSetPool::get(), QMCAppBase::popDocument(), QMCFiniteSize::processPWH(), QMCFiniteSize::ptclPool, QMCAppBase::pushDocument(), ParticleSetPool::put(), QMCFiniteSize::wfnPut(), and QMCAppBase::xml_doc_stack_.

 {
   xmlXPathContextPtr m_context = xml_doc_stack_.top()->getXPathContext();
   xmlNodePtr cur               = xml_doc_stack_.top()->getRoot()->children;
 
   while (cur != NULL)
   {
     std::string cname((const char*)cur->name);
     if (cname == "particleset")
     {
       ptclPool.put(cur);
     }
     else if (cname == "wavefunction")
     {
       wfnPut(cur);
     }
     else if (cname == "include")
     {
       //file is provided
       const xmlChar* a = xmlGetProp(cur, (const xmlChar*)"href");
       if (a)
       {
         pushDocument((const char*)a);
         processPWH(xml_doc_stack_.top()->getRoot());
         popDocument();
       }
     }
     else if (cname == "qmcsystem")
     {
       processPWH(cur);
     }
     else {}
     cur = cur->next;
   }
 
   app_log() << "=========================================================\n";
   app_log() << " Summary of QMC systems \n";
   app_log() << "=========================================================\n";
   ptclPool.get(app_log());
   return true;
 }

◆ wfnPut()

void wfnPut ( xmlNodePtr cur )

private

Definition at line 102 of file QMCFiniteSize.cpp.

References OhmmsAttributeSet::add(), ParticleSetPool::getParticleSet(), QMCFiniteSize::ptclPool, and OhmmsAttributeSet::put().

Referenced by QMCFiniteSize::processPWH(), and QMCFiniteSize::validateXML().

 {
   std::string id("psi0"), target("e"), role("extra");
   OhmmsAttributeSet pAttrib;
   pAttrib.add(id, "id");
   pAttrib.add(id, "name");
   pAttrib.add(target, "target");
   pAttrib.add(target, "ref");
   pAttrib.add(role, "role");
   pAttrib.put(cur);
   ParticleSet* qp = ptclPool.getParticleSet(target);
 
   if (qp == nullptr)
     throw std::runtime_error("target particle set named '" + target + "' not found");
 }

Member Data Documentation

◆ AA

std::unique_ptr<LRHandlerType> AA

private

Definition at line 62 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::calcPotentialDiscrete(), QMCFiniteSize::calcPotentialInt(), QMCFiniteSize::getSkSpline(), QMCFiniteSize::initBreakup(), QMCFiniteSize::printSkRawSphAvg(), and QMCFiniteSize::printSkSplineSphAvg().

◆ gridx

Grid_t gridx

private

Definition at line 67 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::getSkSpline(), QMCFiniteSize::initialize(), and QMCFiniteSize::sphericalAvgSk().

◆ gridy

Grid_t gridy

private

Definition at line 68 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::getSkSpline(), QMCFiniteSize::initialize(), and QMCFiniteSize::sphericalAvgSk().

◆ gridz

Grid_t gridz

private

Definition at line 69 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::getSkSpline(), QMCFiniteSize::initialize(), and QMCFiniteSize::sphericalAvgSk().

◆ h

RealType h

private

Definition at line 60 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::getSkInfo(), and QMCFiniteSize::QMCFiniteSize().

◆ Klist

KContainer Klist

private

Definition at line 72 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::calcPotentialDiscrete(), QMCFiniteSize::calcPotentialInt(), QMCFiniteSize::initialize(), and QMCFiniteSize::printSkRawSphAvg().

◆ kpts

std::vector<TinyVector<int, OHMMS_DIM> > kpts

private

Definition at line 73 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::initialize().

◆ mphi

IndexType mphi

private

Definition at line 79 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::build_spherical_grid(), and QMCFiniteSize::QMCFiniteSize().

◆ mtheta

IndexType mtheta

private

Definition at line 78 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::build_spherical_grid(), and QMCFiniteSize::QMCFiniteSize().

◆ myConst

RealType myConst

private

Definition at line 58 of file QMCFiniteSize.h.

◆ myRcut

RealType myRcut

private

Definition at line 57 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::initBreakup().

◆ Ne

RealType Ne

private

Definition at line 81 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::calcLeadingOrderCorrections(), QMCFiniteSize::execute(), QMCFiniteSize::initialize(), and QMCFiniteSize::summary().

◆ NumSamples

IndexType NumSamples

private

Definition at line 80 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::calcLeadingOrderCorrections(), QMCFiniteSize::calcPotentialCorrection(), and QMCFiniteSize::QMCFiniteSize().

◆ P

ParticleSet* P

private

Definition at line 59 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::getSkInfo(), QMCFiniteSize::getSkSpline(), QMCFiniteSize::initBreakup(), QMCFiniteSize::initialize(), and QMCFiniteSize::sphericalAvgSk().

◆ ptclPool

ParticleSetPool ptclPool

private

Definition at line 56 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::initBreakup(), QMCFiniteSize::processPWH(), QMCFiniteSize::validateXML(), and QMCFiniteSize::wfnPut().

◆ rho

RealType rho

private

Definition at line 81 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::calcLeadingOrderCorrections(), QMCFiniteSize::initialize(), and QMCFiniteSize::summary().

◆ rs

RealType rs

private

Definition at line 81 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::initialize(), and QMCFiniteSize::summary().

◆ rVs

std::unique_ptr<RadFunctorType> rVs

private

Definition at line 63 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::initBreakup().

◆ SK

std::vector<RealType> SK

private

Definition at line 76 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::calcLeadingOrderCorrections(), QMCFiniteSize::calcPotentialCorrection(), and QMCFiniteSize::execute().

◆ SK_raw

std::vector<RealType> SK_raw

private

Definition at line 74 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::calcPotentialCorrection(), and QMCFiniteSize::execute().

◆ SKerr

std::vector<RealType> SKerr

private

Definition at line 77 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::calcLeadingOrderCorrections(), QMCFiniteSize::calcPotentialCorrection(), and QMCFiniteSize::execute().

◆ SKerr_raw

std::vector<RealType> SKerr_raw

private

Definition at line 75 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::calcPotentialCorrection(), and QMCFiniteSize::execute().

◆ skparser

SkParserBase* skparser

private

Definition at line 55 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::execute(), QMCFiniteSize::initialize(), and QMCFiniteSize::setSkParser().

◆ sphericalgrid

std::vector<PosType> sphericalgrid

private

Definition at line 61 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::build_spherical_grid(), and QMCFiniteSize::sphericalAvgSk().

◆ tlo

RealType tlo

private

Definition at line 82 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::calcLeadingOrderCorrections(), and QMCFiniteSize::summary().

◆ tloerr

RealType tloerr

private

Definition at line 82 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::calcLeadingOrderCorrections(), and QMCFiniteSize::summary().

◆ Vfs

RealType Vfs

private

Definition at line 82 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::calcPotentialCorrection(), and QMCFiniteSize::summary().

◆ Vfserr

RealType Vfserr

private

Definition at line 82 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::calcPotentialCorrection(), and QMCFiniteSize::summary().

◆ vlo

RealType vlo

private

Definition at line 82 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::calcLeadingOrderCorrections(), and QMCFiniteSize::summary().

◆ vloerr

RealType vloerr

private

Definition at line 82 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::calcLeadingOrderCorrections(), and QMCFiniteSize::summary().

◆ Vol

RealType Vol

private

Definition at line 81 of file QMCFiniteSize.h.

Referenced by QMCFiniteSize::calcPotentialInt(), QMCFiniteSize::initialize(), and QMCFiniteSize::summary().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp

Public Types

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ FullPrecRealType

◆ Grid_t

◆ GridType

◆ LRHandlerType

◆ mRealType

◆ PosType

◆ RadFunctorType

◆ RealType

Constructor & Destructor Documentation

◆ QMCFiniteSize() [1/2]

◆ QMCFiniteSize() [2/2]

◆ ~QMCFiniteSize()

Member Function Documentation

◆ build_spherical_grid()

◆ calcLeadingOrderCorrections()

◆ calcPotentialCorrection()

◆ calcPotentialDiscrete()

◆ calcPotentialInt()

◆ execute()

◆ getSkInfo()

◆ getSkSpline()

◆ initBreakup()

◆ initialize()

◆ integrate_spline()

◆ printSkRawSphAvg()

◆ printSkSplineSphAvg()

◆ processPWH()

◆ setSkParser()

◆ sphericalAvgSk()

◆ spline_clamped()

◆ summary()

◆ validateXML()

◆ wfnPut()

Member Data Documentation

◆ AA

◆ gridx

◆ gridy

◆ gridz

◆ h

◆ Klist

◆ kpts

◆ mphi

◆ mtheta

◆ myConst

◆ myRcut

◆ Ne

◆ NumSamples

◆ P

◆ ptclPool

◆ rho

◆ rs

◆ rVs

◆ SK

◆ SK_raw

◆ SKerr

◆ SKerr_raw

◆ skparser

◆ sphericalgrid

◆ tlo

◆ tloerr

◆ Vfs

◆ Vfserr

◆ vlo

◆ vloerr

◆ Vol