HybridRepCenterOrbitals< ST > Class Template Reference

Inheritance diagram for HybridRepCenterOrbitals< ST >:

Collaboration diagram for HybridRepCenterOrbitals< ST >:

Classes
struct	LocationSmoothingInfo

Public Types
enum	Region { INSIDE, BUFFER, INTER }
using	PointType = typename AtomicOrbitals< ST >::PointType
using	RealType = typename DistanceTable::RealType
using	PosType = typename DistanceTable::PosType

Public Member Functions
	HybridRepCenterOrbitals ()
void	storeParamsBeforeRotation ()
template<typename VM >
void	applyRotation (const VM &rot_mat, bool use_stored_copy)
void	set_info (const ParticleSet &ions, ParticleSet &els, const std::vector< int > &mapping)
void	resizeStorage (size_t Nb)
void	bcast_tables (Communicate *comm)
void	gather_atomic_tables (Communicate *comm, std::vector< int > &offset)
void	flush_zero ()
bool	read_splines (hdf_archive &h5f)
bool	write_splines (hdf_archive &h5f)
template<typename Cell >
int	get_bc_sign (const PointType &r, const PointType &r_image, const Cell &PrimLattice, TinyVector< int, D > &HalfG) const
template<typename VV >
void	evaluate_v (const ParticleSet &P, const int iat, VV &myV, LocationSmoothingInfo &info)
bool	is_VP_batching_safe (const VirtualParticleSet &VP) const
template<typename VM >
void	evaluateValuesC2X (const VirtualParticleSet &VP, VM &multi_myV, LocationSmoothingInfo &info)
template<typename VM , typename Cell , typename SV >
void	evaluateValuesR2R (const VirtualParticleSet &VP, const Cell &PrimLattice, TinyVector< int, D > &HalfG, VM &multi_myV, SV &bc_signs, LocationSmoothingInfo &info)
template<typename VV , typename GV >
void	evaluate_vgl (const ParticleSet &P, const int iat, VV &myV, GV &myG, VV &myL, LocationSmoothingInfo &info)
template<typename VV , typename GV , typename HT >
void	evaluate_vgh (const ParticleSet &P, const int iat, VV &myV, GV &myG, HT &myH, LocationSmoothingInfo &info)
template<typename VV >
void	interpolate_buffer_v (VV &psi, const VV &psi_AO, const RealType f) const
template<typename VV , typename GV >
void	interpolate_buffer_vgl (VV &psi, GV &dpsi, VV &d2psi, const VV &psi_AO, const GV &dpsi_AO, const VV &d2psi_AO, const LocationSmoothingInfo &info) const

Static Public Attributes
static const int	D = 3

Private Types
enum	smoothing_schemes { CONSISTENT = 0, SMOOTHALL, SMOOTHPARTIAL }
	smoothing schemes More...

Private Member Functions
void	selectRegionAndComputeSmoothing (const ST &cutoff_buffer, const ST &cutoff, LocationSmoothingInfo &info) const
	select a region (within the buffer shell, in the buffer, interstitial region) and compute the smoothing function if in the buffer. More...

Private Attributes
std::vector< AtomicOrbitals< ST > >	AtomicCenters
	atomic centers More...
int	myTableID
	table index More...
std::vector< int >	Super2Prim
	mapping supercell to primitive cell More...
enum qmcplusplus::HybridRepCenterOrbitals::smoothing_schemes	smooth_scheme
smoothing_functions	smooth_func_id
	smoothing function More...

Friends
template<class BSPLINESPO >
class	qmcplusplus::HybridRepSetReader

Detailed Description

template<typename ST>
class qmcplusplus::HybridRepCenterOrbitals< ST >

Definition at line 471 of file HybridRepCenterOrbitals.h.

---

Class Documentation

qmcplusplus::HybridRepCenterOrbitals::LocationSmoothingInfo

struct qmcplusplus::HybridRepCenterOrbitals::LocationSmoothingInfo

template<typename ST>
struct qmcplusplus::HybridRepCenterOrbitals< ST >::LocationSmoothingInfo

Definition at line 486 of file HybridRepCenterOrbitals.h.

Collaboration diagram for HybridRepCenterOrbitals< ST >::LocationSmoothingInfo:

Class Members
RealType	d2f_dr2	smooth function second derivative
RealType	df_dr	smooth function first derivative
PosType	dist_dr	dr from distance table
RealType	dist_r	r from distance table
RealType	f	smooth function value
PointType	r_image	for APBC
Region	region	region of the location

Member Typedef Documentation

PointType

using PointType = typename AtomicOrbitals<ST>::PointType

Definition at line 475 of file HybridRepCenterOrbitals.h.

PosType

using PosType = typename DistanceTable::PosType

Definition at line 477 of file HybridRepCenterOrbitals.h.

RealType

using RealType = typename DistanceTable::RealType

Definition at line 476 of file HybridRepCenterOrbitals.h.

Member Enumeration Documentation

Region

enum Region

strong

Enumerator
INSIDE
BUFFER
INTER

Definition at line 479 of file HybridRepCenterOrbitals.h.

  {
    INSIDE, // within the buffer shell
    BUFFER, // in the buffer region
    INTER   // interstitial area
  };

smoothing_schemes

enum smoothing_schemes

strongprivate

smoothing schemes

Enumerator
CONSISTENT
SMOOTHALL
SMOOTHPARTIAL

Definition at line 512 of file HybridRepCenterOrbitals.h.

  {
    CONSISTENT = 0,
    SMOOTHALL,
    SMOOTHPARTIAL
  } smooth_scheme;

Constructor & Destructor Documentation

HybridRepCenterOrbitals()

HybridRepCenterOrbitals ( )

inline

Definition at line 544 of file HybridRepCenterOrbitals.h.

{}

Member Function Documentation

applyRotation()

void applyRotation ( const VM &  rot_mat, bool  use_stored_copy  )

inline

Definition at line 553 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCplx< SPLINEBASE >::applyRotation(), and HybridRepReal< SPLINEBASE >::applyRotation().

  {
    for (auto& atomic_center : AtomicCenters)
      atomic_center.applyRotation(rot_mat, use_stored_copy);
  }

bcast_tables()

void bcast_tables ( Communicate *  comm )

inline

Definition at line 579 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCplx< SPLINEBASE >::bcast_tables(), HybridRepReal< SPLINEBASE >::bcast_tables(), and HybridRepCenterOrbitals< SPLINEBASE::DataType >::bcast_tables().

  {
    for (int ic = 0; ic < AtomicCenters.size(); ic++)
      AtomicCenters[ic].bcast_tables(comm);
  }

evaluate_v()

void evaluate_v ( const ParticleSet &  P, const int  iat, VV &  myV, LocationSmoothingInfo &  info  )

inline

Definition at line 688 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCplx< SPLINEBASE >::evaluateValue(), and HybridRepReal< SPLINEBASE >::evaluateValue().

  {
    const auto& ei_dist  = P.getDistTableAB(myTableID);
    const int center_idx = ei_dist.get_first_neighbor(iat, info.dist_r, info.dist_dr, P.getActivePtcl() == iat);
    auto& myCenter       = AtomicCenters[Super2Prim[center_idx]];
    selectRegionAndComputeSmoothing(myCenter.getCutoffBuffer(), myCenter.getCutoff(), info);
    if (info.region != Region::INTER)
    {
      PointType dr(-info.dist_dr[0], -info.dist_dr[1], -info.dist_dr[2]);
      info.r_image = myCenter.getCenterPos() + dr;
      myCenter.evaluate_v(info.dist_r, dr, myV);
    }
  }

evaluate_vgh()

void evaluate_vgh ( const ParticleSet &  P, const int  iat, VV &  myV, GV &  myG, HT &  myH, LocationSmoothingInfo &  info  )

inline

Definition at line 771 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCplx< SPLINEBASE >::evaluateVGH(), and HybridRepReal< SPLINEBASE >::evaluateVGH().

  {
    const auto& ei_dist  = P.getDistTableAB(myTableID);
    const int center_idx = ei_dist.get_first_neighbor(iat, info.dist_r, info.dist_dr, P.getActivePtcl() == iat);
    auto& myCenter       = AtomicCenters[Super2Prim[center_idx]];
    selectRegionAndComputeSmoothing(myCenter.getCutoffBuffer(), myCenter.getCutoff(), info);
    if (info.region != Region::INTER)
    {
      const PointType dr(-info.dist_dr[0], -info.dist_dr[1], -info.dist_dr[2]);
      info.r_image = myCenter.getCenterPos() + dr;
      myCenter.evaluate_vgh(info.dist_r, dr, myV, myG, myH);
    }
  }

evaluate_vgl()

void evaluate_vgl ( const ParticleSet &  P, const int  iat, VV &  myV, GV &  myG, VV &  myL, LocationSmoothingInfo &  info  )

inline

Definition at line 755 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCplx< SPLINEBASE >::evaluateVGL(), and HybridRepReal< SPLINEBASE >::evaluateVGL().

  {
    const auto& ei_dist  = P.getDistTableAB(myTableID);
    const int center_idx = ei_dist.get_first_neighbor(iat, info.dist_r, info.dist_dr, P.getActivePtcl() == iat);
    auto& myCenter       = AtomicCenters[Super2Prim[center_idx]];
    selectRegionAndComputeSmoothing(myCenter.getCutoffBuffer(), myCenter.getCutoff(), info);
    if (info.region != Region::INTER)
    {
      const PointType dr(-info.dist_dr[0], -info.dist_dr[1], -info.dist_dr[2]);
      info.r_image = myCenter.getCenterPos() + dr;
      myCenter.evaluate_vgl(info.dist_r, dr, myV, myG, myL);
    }
  }

evaluateValuesC2X()

void evaluateValuesC2X ( const VirtualParticleSet &  VP, VM &  multi_myV, LocationSmoothingInfo &  info  )

inline

Definition at line 721 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCplx< SPLINEBASE >::evaluateDetRatios().

  {
    const int center_idx = VP.refSourcePtcl;
    info.dist_r          = VP.getRefPS().getDistTableAB(myTableID).getDistRow(VP.refPtcl)[center_idx];
    auto& myCenter       = AtomicCenters[Super2Prim[center_idx]];
    selectRegionAndComputeSmoothing(myCenter.getCutoffBuffer(), myCenter.getCutoff(), info);
    if (info.region != Region::INTER)
      myCenter.evaluateValues(VP.getDistTableAB(myTableID).getDisplacements(), center_idx, info.dist_r, multi_myV);
  }

evaluateValuesR2R()

void evaluateValuesR2R ( const VirtualParticleSet &  VP, const Cell &  PrimLattice, TinyVector< int, D > &  HalfG, VM &  multi_myV, SV &  bc_signs, LocationSmoothingInfo &  info  )

inline

Definition at line 733 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepReal< SPLINEBASE >::evaluateDetRatios().

  {
    const int center_idx = VP.refSourcePtcl;
    info.dist_r          = VP.getRefPS().getDistTableAB(myTableID).getDistRow(VP.refPtcl)[center_idx];
    auto& myCenter       = AtomicCenters[Super2Prim[center_idx]];
    selectRegionAndComputeSmoothing(myCenter.getCutoffBuffer(), myCenter.getCutoff(), info);
    if (info.region != Region::INTER)
    {
      const auto& displ = VP.getDistTableAB(myTableID).getDisplacements();
      for (int ivp = 0; ivp < VP.getTotalNum(); ivp++)
        bc_signs[ivp] = get_bc_sign(VP.R[ivp], myCenter.getCenterPos() - displ[ivp][center_idx], PrimLattice, HalfG);
      myCenter.evaluateValues(displ, center_idx, info.dist_r, multi_myV);
    }
  }

flush_zero()

void flush_zero ( )

inline

Definition at line 593 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCenterOrbitals< SPLINEBASE::DataType >::flush_zero().

  {
    for (int ic = 0; ic < AtomicCenters.size(); ic++)
      AtomicCenters[ic].flush_zero();
  }

gather_atomic_tables()

void gather_atomic_tables ( Communicate *  comm, std::vector< int > &  offset  )

inline

Definition at line 585 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCplx< SPLINEBASE >::gather_tables(), and HybridRepReal< SPLINEBASE >::gather_tables().

  {
    if (comm->size() == 1)
      return;
    for (int ic = 0; ic < AtomicCenters.size(); ic++)
      AtomicCenters[ic].gather_tables(comm, offset);
  }

get_bc_sign()

int get_bc_sign ( const PointType &  r, const PointType &  r_image, const Cell &  PrimLattice, TinyVector< int, D > &  HalfG  ) const

inline

Definition at line 671 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepReal< SPLINEBASE >::evaluateValue(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesR2R(), HybridRepReal< SPLINEBASE >::evaluateVGH(), and HybridRepReal< SPLINEBASE >::evaluateVGL().

  {
    int bc_sign          = 0;
    PointType shift_unit = PrimLattice.toUnit(r - r_image);
    for (int i = 0; i < D; i++)
    {
      ST img = round(shift_unit[i]);
      bc_sign += HalfG[i] * (int)img;
    }
    return bc_sign;
  }

interpolate_buffer_v()

void interpolate_buffer_v ( VV &  psi, const VV &  psi_AO, const RealType  f  ) const

inline

Definition at line 787 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCplx< SPLINEBASE >::evaluateDetRatios(), HybridRepReal< SPLINEBASE >::evaluateDetRatios(), HybridRepCplx< SPLINEBASE >::evaluateValue(), and HybridRepReal< SPLINEBASE >::evaluateValue().

  {
    constexpr RealType cone(1);
    for (size_t i = 0; i < psi.size(); i++)
      psi[i] = psi_AO[i] * f + psi[i] * (cone - f);
  }

interpolate_buffer_vgl()

void interpolate_buffer_vgl ( VV &  psi, GV &  dpsi, VV &  d2psi, const VV &  psi_AO, const GV &  dpsi_AO, const VV &  d2psi_AO, const LocationSmoothingInfo &  info  ) const

inline

Definition at line 796 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCplx< SPLINEBASE >::evaluateVGL(), and HybridRepReal< SPLINEBASE >::evaluateVGL().

  {
    constexpr RealType cone(1), ctwo(2);
    const RealType rinv(1.0 / info.dist_r);
    auto& dist_dr = info.dist_dr;
    auto& f       = info.f;
    auto& df_dr   = info.df_dr;
    auto& d2f_dr2 = info.d2f_dr2;
    if (smooth_scheme == smoothing_schemes::CONSISTENT)
      for (size_t i = 0; i < psi.size(); i++)
      { // psi, dpsi, d2psi are all consistent
        d2psi[i] = d2psi_AO[i] * f + d2psi[i] * (cone - f) + df_dr * rinv * ctwo * dot(dpsi[i] - dpsi_AO[i], dist_dr) +
            (psi_AO[i] - psi[i]) * (d2f_dr2 + ctwo * rinv * df_dr);
        dpsi[i] = dpsi_AO[i] * f + dpsi[i] * (cone - f) + df_dr * rinv * dist_dr * (psi[i] - psi_AO[i]);
        psi[i]  = psi_AO[i] * f + psi[i] * (cone - f);
      }
    else if (smooth_scheme == smoothing_schemes::SMOOTHALL)
      for (size_t i = 0; i < psi.size(); i++)
      {
        d2psi[i] = d2psi_AO[i] * f + d2psi[i] * (cone - f);
        dpsi[i]  = dpsi_AO[i] * f + dpsi[i] * (cone - f);
        psi[i]   = psi_AO[i] * f + psi[i] * (cone - f);
      }
    else if (smooth_scheme == smoothing_schemes::SMOOTHPARTIAL)
      for (size_t i = 0; i < psi.size(); i++)
      { // dpsi, d2psi are consistent but psi is not.
        d2psi[i] = d2psi_AO[i] * f + d2psi[i] * (cone - f) + df_dr * rinv * ctwo * dot(dpsi[i] - dpsi_AO[i], dist_dr);
        dpsi[i]  = dpsi_AO[i] * f + dpsi[i] * (cone - f);
        psi[i]   = psi_AO[i] * f + psi[i] * (cone - f);
      }
    else
      throw std::runtime_error("Unknown smooth scheme!");
  }

is_VP_batching_safe()

bool is_VP_batching_safe ( const VirtualParticleSet &  VP ) const

inline

Definition at line 711 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCplx< SPLINEBASE >::evaluateDetRatios(), and HybridRepReal< SPLINEBASE >::evaluateDetRatios().

  {
    const int center_idx = VP.refSourcePtcl;
    auto& myCenter       = AtomicCenters[Super2Prim[center_idx]];
    return VP.getRefPS().getDistTableAB(myTableID).getDistRow(VP.refPtcl)[center_idx] <
        myCenter.getNonOverlappingRadius();
  }

read_splines()

bool read_splines ( hdf_archive &  h5f )

inline

Definition at line 599 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCplx< SPLINEBASE >::read_splines(), and HybridRepReal< SPLINEBASE >::read_splines().

  {
    bool success = true;
    size_t ncenter;

    try
    {
      h5f.push("atomic_centers", false);
    }
    catch (...)
    {
      success = false;
    }
    success = success && h5f.readEntry(ncenter, "number_of_centers");
    if (!success)
      return success;
    if (ncenter != AtomicCenters.size())
      success = false;
    // read splines of each center
    for (int ic = 0; ic < AtomicCenters.size(); ic++)
    {
      std::ostringstream gname;
      gname << "center_" << ic;
      try
      {
        h5f.push(gname.str().c_str(), false);
      }
      catch (...)
      {
        success = false;
      }
      success = success && AtomicCenters[ic].read_splines(h5f);
      h5f.pop();
    }
    h5f.pop();
    return success;
  }

resizeStorage()

void resizeStorage ( size_t  Nb )

inline

Definition at line 565 of file HybridRepCenterOrbitals.h.

  {
    size_t SplineCoefsBytes = 0;

    for (int ic = 0; ic < AtomicCenters.size(); ic++)
    {
      AtomicCenters[ic].resizeStorage(Nb);
      SplineCoefsBytes += AtomicCenters[ic].getSplineSizeInBytes();
    }

    app_log() << "MEMORY " << SplineCoefsBytes / (1 << 20) << " MB allocated "
              << "for the atomic radial splines in hybrid orbital representation" << std::endl;
  }

selectRegionAndComputeSmoothing()

void selectRegionAndComputeSmoothing ( const ST &  cutoff_buffer, const ST &  cutoff, LocationSmoothingInfo &  info  ) const

inlineprivate

select a region (within the buffer shell, in the buffer, interstitial region) and compute the smoothing function if in the buffer.

Definition at line 522 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_v(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_vgh(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_vgl(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesC2X(), and HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesR2R().

  {
    const RealType r = info.dist_r;
    if (r < cutoff_buffer)
      info.region = Region::INSIDE;
    else if (r < cutoff)
    {
      constexpr RealType cone(1);
      const RealType scale = cone / (cutoff - cutoff_buffer);
      const RealType x     = (r - cutoff_buffer) * scale;
      info.f               = smoothing(smooth_func_id, x, info.df_dr, info.d2f_dr2);
      info.df_dr *= scale;
      info.d2f_dr2 *= scale * scale;
      info.region = Region::BUFFER;
    }
    else
      info.region = Region::INTER;
  }

set_info()

void set_info ( const ParticleSet &  ions, ParticleSet &  els, const std::vector< int > &  mapping  )

inline

Definition at line 559 of file HybridRepCenterOrbitals.h.

  {
    myTableID  = els.addTable(ions, DTModes::NEED_VP_FULL_TABLE_ON_HOST);
    Super2Prim = mapping;
  }

storeParamsBeforeRotation()

void storeParamsBeforeRotation ( )

inline

Definition at line 546 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCplx< SPLINEBASE >::storeParamsBeforeRotation(), and HybridRepReal< SPLINEBASE >::storeParamsBeforeRotation().

  {
    for (auto& atomic_center : AtomicCenters)
      atomic_center.storeParamsBeforeRotation();
  }

write_splines()

bool write_splines ( hdf_archive &  h5f )

inline

Definition at line 637 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCplx< SPLINEBASE >::write_splines(), and HybridRepReal< SPLINEBASE >::write_splines().

  {
    bool success = true;
    int ncenter  = AtomicCenters.size();
    try
    {
      h5f.push("atomic_centers", true);
    }
    catch (...)
    {
      success = false;
    }
    success = success && h5f.writeEntry(ncenter, "number_of_centers");
    // write splines of each center
    for (int ic = 0; ic < AtomicCenters.size(); ic++)
    {
      std::ostringstream gname;
      gname << "center_" << ic;
      try
      {
        h5f.push(gname.str().c_str(), true);
      }
      catch (...)
      {
        success = false;
      }
      success = success && AtomicCenters[ic].write_splines(h5f);
      h5f.pop();
    }
    h5f.pop();
    return success;
  }

Friends And Related Function Documentation

qmcplusplus::HybridRepSetReader

friend class qmcplusplus::HybridRepSetReader

friend

Definition at line 837 of file HybridRepCenterOrbitals.h.

Member Data Documentation

AtomicCenters

std::vector<AtomicOrbitals<ST> > AtomicCenters

private

atomic centers

Definition at line 506 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCenterOrbitals< SPLINEBASE::DataType >::applyRotation(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::bcast_tables(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_v(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_vgh(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_vgl(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesC2X(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesR2R(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::flush_zero(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::gather_atomic_tables(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::is_VP_batching_safe(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::read_splines(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::resizeStorage(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::storeParamsBeforeRotation(), and HybridRepCenterOrbitals< SPLINEBASE::DataType >::write_splines().

D

const int D = 3

static

Definition at line 474 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCenterOrbitals< SPLINEBASE::DataType >::get_bc_sign().

myTableID

int myTableID

private

table index

Definition at line 508 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_v(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_vgh(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_vgl(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesC2X(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesR2R(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::is_VP_batching_safe(), and HybridRepCenterOrbitals< SPLINEBASE::DataType >::set_info().

smooth_func_id

smoothing_functions smooth_func_id

private

smoothing function

Definition at line 519 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCenterOrbitals< SPLINEBASE::DataType >::selectRegionAndComputeSmoothing().

smooth_scheme

enum qmcplusplus::HybridRepCenterOrbitals::smoothing_schemes smooth_scheme

private

Referenced by HybridRepCenterOrbitals< SPLINEBASE::DataType >::interpolate_buffer_vgl().

Super2Prim

std::vector<int> Super2Prim

private

mapping supercell to primitive cell

Definition at line 510 of file HybridRepCenterOrbitals.h.

Referenced by HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_v(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_vgh(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_vgl(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesC2X(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesR2R(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::is_VP_batching_safe(), and HybridRepCenterOrbitals< SPLINEBASE::DataType >::set_info().

---

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/BsplineFactory/HybridRepCenterOrbitals.h