Collaboration diagram for AtomicOrbitals< ST >:

Public Types
using	AtomicSplineType = typename bspline_traits< ST, 1 >::SplineType

using	AtomicBCType = typename bspline_traits< ST, 1 >::BCType

using	AtomicSingleSplineType = UBspline_1d_d

using	PointType = TinyVector< ST, D >

using	value_type = ST

using	vContainer_type = aligned_vector< ST >

Public Member Functions
	AtomicOrbitals (int Lmax)

ST	getCutoff () const

ST	getCutoffBuffer () const

ST	getSplineRadius () const

ST	getNonOverlappingRadius () const

int	getSplineNpoints () const

int	getLmax () const

const PointType &	getCenterPos () const

void	resizeStorage (size_t Nb)

void	bcast_tables (Communicate *comm)

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

template<typename PT , typename VT >
void	set_info (const PT &R, const VT &cutoff_in, const VT &cutoff_buffer_in, const VT &spline_radius_in, const VT &non_overlapping_radius_in, const int spline_npoints_in)

void	create_spline ()

size_t	getSplineSizeInBytes () const

void	flush_zero ()

void	set_spline (AtomicSingleSplineType *spline, int lm, int ispline)

bool	read_splines (hdf_archive &h5f)

bool	write_splines (hdf_archive &h5f)

template<typename VV >
void	evaluate_v (const ST &r, const PointType &dr, VV &myV)

template<typename DISPL , typename VM >
void	evaluateValues (const DISPL &Displacements, const int center_idx, const ST &r, VM &multi_myV)

template<typename VV , typename GV >
void	evaluate_vgl (const ST &r, const PointType &dr, VV &myV, GV &myG, VV &myL)

template<typename VV , typename GV , typename HT >
void	evaluate_vgh (const ST &r, const PointType &dr, VV &myV, GV &myG, HT &myH)

void	storeParamsBeforeRotation ()

template<typename VM >
void	applyRotation (const VM &rot_mat, bool use_stored_copy)

Static Public Attributes
static const int	D = 3

Private Attributes
ST	rmin

ST	rmin_sqrt

ST	cutoff

ST	cutoff_buffer

ST	spline_radius

ST	non_overlapping_radius

int	spline_npoints

int	BaseN

int	NumBands

int	Npad

PointType	center_pos

const int	lmax

const int	lm_tot

SoaSphericalTensor< ST >	Ylm

vContainer_type	l_vals

vContainer_type	r_power_minus_l

std::shared_ptr< MultiBspline1D< ST > >	SplineInst
	1D spline of radial functions of all the orbitals More...

std::shared_ptr< std::vector< ST > >	coef_copy_
	coef copy for orbital rotation More...

vContainer_type	localV

vContainer_type	localG

vContainer_type	localL

Detailed Description

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

Definition at line 33 of file HybridRepCenterOrbitals.h.

Member Typedef Documentation

◆ AtomicBCType

using AtomicBCType = typename bspline_traits<ST, 1>::BCType

Definition at line 38 of file HybridRepCenterOrbitals.h.

◆ AtomicSingleSplineType

using AtomicSingleSplineType = UBspline_1d_d

Definition at line 39 of file HybridRepCenterOrbitals.h.

◆ AtomicSplineType

using AtomicSplineType = typename bspline_traits<ST, 1>::SplineType

Definition at line 37 of file HybridRepCenterOrbitals.h.

◆ PointType

using PointType = TinyVector<ST, D>

Definition at line 40 of file HybridRepCenterOrbitals.h.

◆ value_type

using value_type = ST

Definition at line 41 of file HybridRepCenterOrbitals.h.

◆ vContainer_type

using vContainer_type = aligned_vector<ST>

Definition at line 43 of file HybridRepCenterOrbitals.h.

Constructor & Destructor Documentation

◆ AtomicOrbitals()

AtomicOrbitals ( int Lmax )

inline

Definition at line 66 of file HybridRepCenterOrbitals.h.

References qmcplusplus::exp(), AtomicOrbitals< ST >::l_vals, AtomicOrbitals< ST >::lm_tot, AtomicOrbitals< ST >::lmax, qmcplusplus::log(), qmcplusplus::Units::distance::m, omptarget::min(), AtomicOrbitals< ST >::r_power_minus_l, AtomicOrbitals< ST >::rmin, AtomicOrbitals< ST >::rmin_sqrt, and qmcplusplus::sqrt().

                            : lmax(Lmax), lm_tot((Lmax + 1) * (Lmax + 1)), Ylm(Lmax)
   {
     r_power_minus_l.resize(lm_tot);
     l_vals.resize(lm_tot);
     for (int l = 0; l <= lmax; l++)
       for (int m = -l; m <= l; m++)
         l_vals[l * (l + 1) + m] = l;
     rmin      = std::exp(std::log(std::numeric_limits<ST>::min()) / std::max(Lmax, 1));
     rmin      = std::max(rmin, std::numeric_limits<ST>::epsilon());
     rmin_sqrt = std::max(rmin, std::sqrt(std::numeric_limits<ST>::epsilon()));
   }

Member Function Documentation

◆ applyRotation()

void applyRotation	(	const VM &	rot_mat,
		bool	use_stored_copy
	)

inline

Definition at line 413 of file HybridRepCenterOrbitals.h.

References AtomicOrbitals< ST >::coef_copy_, qmcplusplus::syclBLAS::copy_n(), AtomicOrbitals< ST >::lm_tot, AtomicOrbitals< ST >::Npad, and AtomicOrbitals< ST >::SplineInst.

   {
     // SplineInst is a MultiBspline. See src/spline2/MultiBspline.hpp
     const auto spline_ptr = SplineInst->getSplinePtr();
     assert(spline_ptr != nullptr);
     const auto spl_coefs      = spline_ptr->coefs;
     const auto Nsplines       = spline_ptr->num_splines; // May include padding
     const auto coefs_tot_size = spline_ptr->coefs_size;
     const auto BasisSetSize   = coefs_tot_size / Nsplines;
     const auto TrueNOrbs      = rot_mat.size1(); // == Nsplines - padding
 
     if (!use_stored_copy)
     {
       assert(coef_copy_ != nullptr);
       std::copy_n(spl_coefs, coefs_tot_size, coef_copy_->begin());
     }
 
     // There are TrueNOrb splines for every l,m pair, and also padding
 #ifdef QMC_COMPLEX
     for (size_t lidx = 0; lidx < lm_tot; lidx++)
       for (size_t i = 0; i < BasisSetSize; i++)
         for (size_t j = 0; j < TrueNOrbs; j++)
         {
           const auto cur_elem = i * Nsplines + lidx * Npad + 2 * j;
           ST newval_r{0.};
           ST newval_i{0.};
           for (size_t k = 0; k < TrueNOrbs; k++)
           {
             const auto index = i * Nsplines + lidx * Npad + 2 * k;
             ST zr            = (*coef_copy_)[index];
             ST zi            = (*coef_copy_)[index + 1];
             ST wr            = rot_mat[k][j].real();
             ST wi            = rot_mat[k][j].imag();
             newval_r += zr * wr - zi * wi;
             newval_i += zr * wi + zi * wr;
           }
           spl_coefs[cur_elem]     = newval_r;
           spl_coefs[cur_elem + 1] = newval_i;
         }
 #else
     for (size_t lidx = 0; lidx < lm_tot; lidx++)
       for (size_t i = 0; i < BasisSetSize; i++)
         for (size_t j = 0; j < TrueNOrbs; j++)
         {
           const auto cur_elem = i * Nsplines + lidx * Npad + j;
           ST newval{0.};
           for (size_t k = 0; k < TrueNOrbs; k++)
           {
             const auto index = i * Nsplines + lidx * Npad + k;
             newval += (*coef_copy_)[index] * rot_mat[k][j];
           }
           spl_coefs[cur_elem] = newval;
         }
 #endif
   }

◆ bcast_tables()

void bcast_tables ( Communicate * comm )

inline

Definition at line 97 of file HybridRepCenterOrbitals.h.

References qmcplusplus::comm, and AtomicOrbitals< ST >::SplineInst.

97 { chunked_bcast(comm, SplineInst->getSplinePtr()); }

qmcplusplus::AtomicOrbitals::SplineInst

std::shared_ptr< MultiBspline1D< ST > > SplineInst

1D spline of radial functions of all the orbitals

Definition: HybridRepCenterOrbitals.h:59

qmcplusplus::comm

Communicate * comm

Definition: test_EstimatorManagerNew.cpp:50

◆ create_spline()

void create_spline ( )

inline

Definition at line 123 of file HybridRepCenterOrbitals.h.

References AtomicOrbitals< ST >::lm_tot, AtomicOrbitals< ST >::Npad, AtomicOrbitals< ST >::spline_npoints, AtomicOrbitals< ST >::spline_radius, and AtomicOrbitals< ST >::SplineInst.

Referenced by AtomicOrbitals< ST >::resizeStorage().

   {
     AtomicBCType bc;
     bc.lCode = FLAT;
     bc.rCode = NATURAL;
     Ugrid grid;
     grid.start = 0.0;
     grid.end   = spline_radius;
     grid.num   = spline_npoints;
     SplineInst = std::make_shared<MultiBspline1D<ST>>();
     SplineInst->create(grid, bc, lm_tot * Npad);
   }

◆ evaluate_v()

void evaluate_v	(	const ST &	r,
		const PointType &	dr,
		VV &	myV
	)

inline

Definition at line 173 of file HybridRepCenterOrbitals.h.

References BLAS::czero, SoaSphericalTensor< T >::evaluateV(), AtomicOrbitals< ST >::lm_tot, AtomicOrbitals< ST >::localV, AtomicOrbitals< ST >::Npad, AtomicOrbitals< ST >::SplineInst, and AtomicOrbitals< ST >::Ylm.

   {
     if (r > std::numeric_limits<ST>::epsilon())
       Ylm.evaluateV(dr[0] / r, dr[1] / r, dr[2] / r);
     else
       Ylm.evaluateV(0, 0, 1);
     const ST* restrict Ylm_v = Ylm[0];
 
     constexpr ST czero(0);
     ST* restrict val       = myV.data();
     ST* restrict local_val = localV.data();
     std::fill(myV.begin(), myV.end(), czero);
 
     SplineInst->evaluate(r, localV);
 
     for (size_t lm = 0; lm < lm_tot; lm++)
     {
 #pragma omp simd aligned(val, local_val : QMC_SIMD_ALIGNMENT)
       for (size_t ib = 0; ib < myV.size(); ib++)
         val[ib] += Ylm_v[lm] * local_val[ib];
       local_val += Npad;
     }
   }

◆ evaluate_vgh()

void evaluate_vgh	(	const ST &	r,
		const PointType &	dr,
		VV &	myV,
		GV &	myG,
		HT &	myH
	)

inline

Definition at line 398 of file HybridRepCenterOrbitals.h.

References APP_ABORT.

   {
     //Needed to do tensor product here
     APP_ABORT("AtomicOrbitals::evaluate_vgh");
   }

◆ evaluate_vgl()

void evaluate_vgl	(	const ST &	r,
		const PointType &	dr,
		VV &	myV,
		GV &	myG,
		VV &	myL
	)

inline

Definition at line 229 of file HybridRepCenterOrbitals.h.

References BLAS::cone, BLAS::czero, SoaSphericalTensor< T >::evaluateVGL(), AtomicOrbitals< ST >::l_vals, AtomicOrbitals< ST >::lm_tot, AtomicOrbitals< ST >::lmax, AtomicOrbitals< ST >::localG, AtomicOrbitals< ST >::localL, AtomicOrbitals< ST >::localV, qmcplusplus::Units::distance::m, AtomicOrbitals< ST >::Npad, AtomicOrbitals< ST >::r_power_minus_l, AtomicOrbitals< ST >::rmin, AtomicOrbitals< ST >::rmin_sqrt, AtomicOrbitals< ST >::SplineInst, and AtomicOrbitals< ST >::Ylm.

   {
     ST drx, dry, drz, rhatx, rhaty, rhatz, rinv;
     if (r > rmin)
     {
       rinv = 1.0 / r;
     }
     else
     {
       rinv = 0;
     }
     drx   = dr[0];
     dry   = dr[1];
     drz   = dr[2];
     rhatx = drx * rinv;
     rhaty = dry * rinv;
     rhatz = drz * rinv;
 
     Ylm.evaluateVGL(drx, dry, drz);
     const ST* restrict Ylm_v  = Ylm[0];
     const ST* restrict Ylm_gx = Ylm[1];
     const ST* restrict Ylm_gy = Ylm[2];
     const ST* restrict Ylm_gz = Ylm[3];
 
     ST* restrict g0 = myG.data(0);
     ST* restrict g1 = myG.data(1);
     ST* restrict g2 = myG.data(2);
     constexpr ST czero(0), cone(1), chalf(0.5);
     std::fill(myV.begin(), myV.end(), czero);
     std::fill(g0, g0 + Npad, czero);
     std::fill(g1, g1 + Npad, czero);
     std::fill(g2, g2 + Npad, czero);
     std::fill(myL.begin(), myL.end(), czero);
     ST* restrict val        = myV.data();
     ST* restrict lapl       = myL.data();
     ST* restrict local_val  = localV.data();
     ST* restrict local_grad = localG.data();
     ST* restrict local_lapl = localL.data();
 
     SplineInst->evaluate_vgl(r, localV, localG, localL);
 
     if (r > rmin_sqrt)
     {
       // far from core
       r_power_minus_l[0] = cone;
       ST r_power_temp    = cone;
       for (int l = 1; l <= lmax; l++)
       {
         r_power_temp *= rinv;
         for (int m = -l, lm = l * l; m <= l; m++, lm++)
           r_power_minus_l[lm] = r_power_temp;
       }
 
       for (size_t lm = 0; lm < lm_tot; lm++)
       {
         const ST& l_val      = l_vals[lm];
         const ST& r_power    = r_power_minus_l[lm];
         const ST Ylm_rescale = Ylm_v[lm] * r_power;
         const ST rhat_dot_G  = (rhatx * Ylm_gx[lm] + rhaty * Ylm_gy[lm] + rhatz * Ylm_gz[lm]) * r_power;
 #pragma omp simd aligned(val, g0, g1, g2, lapl, local_val, local_grad, local_lapl : QMC_SIMD_ALIGNMENT)
         for (size_t ib = 0; ib < myV.size(); ib++)
         {
           const ST local_v = local_val[ib];
           const ST local_g = local_grad[ib];
           const ST local_l = local_lapl[ib];
           // value
           const ST Vpart = l_val * rinv * local_v;
           val[ib] += Ylm_rescale * local_v;
 
           // grad
           const ST factor1 = local_g * Ylm_rescale;
           const ST factor2 = local_v * r_power;
           const ST factor3 = -Vpart * Ylm_rescale;
           g0[ib] += factor1 * rhatx + factor2 * Ylm_gx[lm] + factor3 * rhatx;
           g1[ib] += factor1 * rhaty + factor2 * Ylm_gy[lm] + factor3 * rhaty;
           g2[ib] += factor1 * rhatz + factor2 * Ylm_gz[lm] + factor3 * rhatz;
 
           // laplacian
           lapl[ib] += (local_l + (local_g * (2 - l_val) - Vpart) * rinv) * Ylm_rescale + (local_g - Vpart) * rhat_dot_G;
         }
         local_val += Npad;
         local_grad += Npad;
         local_lapl += Npad;
       }
     }
     else if (r > rmin)
     {
       // the possibility of reaching here is very very low
       std::cout << "Warning: an electron is very close to an ion, distance=" << r << " be careful!" << std::endl;
       // near core, kill divergence in the laplacian
       r_power_minus_l[0] = cone;
       ST r_power_temp    = cone;
       for (int l = 1; l <= lmax; l++)
       {
         r_power_temp *= rinv;
         for (int m = -l, lm = l * l; m <= l; m++, lm++)
           r_power_minus_l[lm] = r_power_temp;
       }
 
       for (size_t lm = 0; lm < lm_tot; lm++)
       {
         const ST& l_val      = l_vals[lm];
         const ST& r_power    = r_power_minus_l[lm];
         const ST Ylm_rescale = Ylm_v[lm] * r_power;
         const ST rhat_dot_G  = (Ylm_gx[lm] * rhatx + Ylm_gy[lm] * rhaty + Ylm_gz[lm] * rhatz) * r_power * r;
 #pragma omp simd aligned(val, g0, g1, g2, lapl, local_val, local_grad, local_lapl : QMC_SIMD_ALIGNMENT)
         for (size_t ib = 0; ib < myV.size(); ib++)
         {
           const ST local_v = local_val[ib];
           const ST local_g = local_grad[ib];
           const ST local_l = local_lapl[ib];
           // value
           const ST Vpart = Ylm_rescale * local_v;
           val[ib] += Vpart;
 
           // grad
           const ST factor1 = local_g * Ylm_rescale;
           const ST factor2 = local_v * r_power;
           const ST factor3 = -l_val * Vpart * rinv;
           g0[ib] += factor1 * rhatx + factor2 * Ylm_gx[lm] + factor3 * rhatx;
           g1[ib] += factor1 * rhaty + factor2 * Ylm_gy[lm] + factor3 * rhaty;
           g2[ib] += factor1 * rhatz + factor2 * Ylm_gz[lm] + factor3 * rhatz;
 
           // laplacian
           lapl[ib] += local_l * (cone - chalf * l_val) * (3 * Ylm_rescale + rhat_dot_G);
         }
         local_val += Npad;
         local_grad += Npad;
         local_lapl += Npad;
       }
     }
     else
     {
       std::cout << "Warning: an electron is on top of an ion!" << std::endl;
       // strictly zero
 
 #pragma omp simd aligned(val, lapl, local_val, local_lapl : QMC_SIMD_ALIGNMENT)
       for (size_t ib = 0; ib < myV.size(); ib++)
       {
         // value
         val[ib] = Ylm_v[0] * local_val[ib];
 
         // laplacian
         lapl[ib] = local_lapl[ib] * static_cast<ST>(3) * Ylm_v[0];
       }
       local_val += Npad;
       local_grad += Npad;
       local_lapl += Npad;
       if (lm_tot > 0)
       {
         //std::cout << std::endl;
         for (size_t lm = 1; lm < 4; lm++)
         {
 #pragma omp simd aligned(g0, g1, g2, local_grad : QMC_SIMD_ALIGNMENT)
           for (size_t ib = 0; ib < myV.size(); ib++)
           {
             const ST local_g = local_grad[ib];
             // grad
             g0[ib] += local_g * Ylm_gx[lm];
             g1[ib] += local_g * Ylm_gy[lm];
             g2[ib] += local_g * Ylm_gz[lm];
           }
           local_grad += Npad;
         }
       }
     }
   }

◆ evaluateValues()

void evaluateValues	(	const DISPL &	Displacements,
		const int	center_idx,
		const ST &	r,
		VM &	multi_myV
	)

inline

Definition at line 198 of file HybridRepCenterOrbitals.h.

References BLAS::czero, SoaSphericalTensor< T >::evaluateV(), AtomicOrbitals< ST >::lm_tot, AtomicOrbitals< ST >::localV, qmcplusplus::Units::distance::m, AtomicOrbitals< ST >::Npad, AtomicOrbitals< ST >::SplineInst, and AtomicOrbitals< ST >::Ylm.

   {
     if (r <= std::numeric_limits<ST>::epsilon())
       Ylm.evaluateV(0, 0, 1);
     const ST* restrict Ylm_v = Ylm[0];
 
     const size_t m = multi_myV.cols();
     constexpr ST czero(0);
     std::fill(multi_myV.begin(), multi_myV.end(), czero);
     SplineInst->evaluate(r, localV);
 
     for (int ivp = 0; ivp < Displacements.size(); ivp++)
     {
       PointType dr = Displacements[ivp][center_idx];
       if (r > std::numeric_limits<ST>::epsilon())
         Ylm.evaluateV(-dr[0] / r, -dr[1] / r, -dr[2] / r);
 
       ST* restrict val       = multi_myV[ivp];
       ST* restrict local_val = localV.data();
       for (size_t lm = 0; lm < lm_tot; lm++)
       {
 #pragma omp simd aligned(val, local_val : QMC_SIMD_ALIGNMENT)
         for (size_t ib = 0; ib < m; ib++)
           val[ib] += Ylm_v[lm] * local_val[ib];
         local_val += Npad;
       }
     }
   }

◆ flush_zero()

void flush_zero ( )

inline

Definition at line 138 of file HybridRepCenterOrbitals.h.

References AtomicOrbitals< ST >::SplineInst.

138 { SplineInst->flush_zero(); }

qmcplusplus::AtomicOrbitals::SplineInst

std::shared_ptr< MultiBspline1D< ST > > SplineInst

1D spline of radial functions of all the orbitals

Definition: HybridRepCenterOrbitals.h:59

◆ gather_tables()

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

inline

Definition at line 99 of file HybridRepCenterOrbitals.h.

References qmcplusplus::comm, gatherv(), AtomicOrbitals< ST >::Npad, and AtomicOrbitals< ST >::SplineInst.

   {
     gatherv(comm, SplineInst->getSplinePtr(), Npad, offset);
   }

◆ getCenterPos()

const PointType& getCenterPos ( ) const

inline

Definition at line 85 of file HybridRepCenterOrbitals.h.

References AtomicOrbitals< ST >::center_pos.

85 { return center_pos; }

qmcplusplus::AtomicOrbitals::center_pos

PointType center_pos

Definition: HybridRepCenterOrbitals.h:53

◆ getCutoff()

ST getCutoff ( ) const

inline

Definition at line 79 of file HybridRepCenterOrbitals.h.

References AtomicOrbitals< ST >::cutoff.

79 { return cutoff; }

qmcplusplus::AtomicOrbitals::cutoff

ST cutoff

Definition: HybridRepCenterOrbitals.h:50

◆ getCutoffBuffer()

ST getCutoffBuffer ( ) const

inline

Definition at line 80 of file HybridRepCenterOrbitals.h.

References AtomicOrbitals< ST >::cutoff_buffer.

80 { return cutoff_buffer; }

qmcplusplus::AtomicOrbitals::cutoff_buffer

ST cutoff_buffer

Definition: HybridRepCenterOrbitals.h:50

◆ getLmax()

int getLmax ( ) const

inline

Definition at line 84 of file HybridRepCenterOrbitals.h.

References AtomicOrbitals< ST >::lmax.

84 { return lmax; }

qmcplusplus::AtomicOrbitals::lmax

const int lmax

Definition: HybridRepCenterOrbitals.h:54

◆ getNonOverlappingRadius()

ST getNonOverlappingRadius ( ) const

inline

Definition at line 82 of file HybridRepCenterOrbitals.h.

References AtomicOrbitals< ST >::non_overlapping_radius.

82 { return non_overlapping_radius; }

qmcplusplus::AtomicOrbitals::non_overlapping_radius

ST non_overlapping_radius

Definition: HybridRepCenterOrbitals.h:50

◆ getSplineNpoints()

int getSplineNpoints ( ) const

inline

Definition at line 83 of file HybridRepCenterOrbitals.h.

References AtomicOrbitals< ST >::spline_npoints.

83 { return spline_npoints; }

qmcplusplus::AtomicOrbitals::spline_npoints

int spline_npoints

Definition: HybridRepCenterOrbitals.h:51

◆ getSplineRadius()

ST getSplineRadius ( ) const

inline

Definition at line 81 of file HybridRepCenterOrbitals.h.

References AtomicOrbitals< ST >::spline_radius.

81 { return spline_radius; }

qmcplusplus::AtomicOrbitals::spline_radius

ST spline_radius

Definition: HybridRepCenterOrbitals.h:50

◆ getSplineSizeInBytes()

size_t getSplineSizeInBytes ( ) const

inline

Definition at line 136 of file HybridRepCenterOrbitals.h.

References AtomicOrbitals< ST >::SplineInst.

136 { return SplineInst->sizeInByte(); }

qmcplusplus::AtomicOrbitals::SplineInst

std::shared_ptr< MultiBspline1D< ST > > SplineInst

1D spline of radial functions of all the orbitals

Definition: HybridRepCenterOrbitals.h:59

◆ read_splines()

bool read_splines ( hdf_archive & h5f )

inline

Definition at line 145 of file HybridRepCenterOrbitals.h.

References AtomicOrbitals< ST >::lmax, hdf_archive::readEntry(), AtomicOrbitals< ST >::spline_npoints, AtomicOrbitals< ST >::spline_radius, and AtomicOrbitals< ST >::SplineInst.

   {
     einspline_engine<AtomicSplineType> bigtable(SplineInst->getSplinePtr());
     int lmax_in = 0, spline_npoints_in = 0;
     ST spline_radius_in;
     if (!h5f.readEntry(lmax_in, "l_max") || lmax_in != lmax)
       return false;
     if (!h5f.readEntry(spline_radius_in, "spline_radius") || spline_radius_in != spline_radius)
       return false;
     if (!h5f.readEntry(spline_npoints_in, "spline_npoints") || spline_npoints_in != spline_npoints)
       return false;
     return h5f.readEntry(bigtable, "radial_spline");
   }

◆ resizeStorage()

void resizeStorage ( size_t Nb )

inline

Definition at line 87 of file HybridRepCenterOrbitals.h.

References AtomicOrbitals< ST >::create_spline(), AtomicOrbitals< ST >::lm_tot, AtomicOrbitals< ST >::localG, AtomicOrbitals< ST >::localL, AtomicOrbitals< ST >::localV, AtomicOrbitals< ST >::Npad, and AtomicOrbitals< ST >::NumBands.

   {
     NumBands = Nb;
     Npad     = getAlignedSize<ST>(Nb);
     localV.resize(Npad * lm_tot);
     localG.resize(Npad * lm_tot);
     localL.resize(Npad * lm_tot);
     create_spline();
   }

◆ set_info()

void set_info	(	const PT &	R,
		const VT &	cutoff_in,
		const VT &	cutoff_buffer_in,
		const VT &	spline_radius_in,
		const VT &	non_overlapping_radius_in,
		const int	spline_npoints_in
	)

inline

Definition at line 105 of file HybridRepCenterOrbitals.h.

References AtomicOrbitals< ST >::BaseN, AtomicOrbitals< ST >::center_pos, AtomicOrbitals< ST >::cutoff, AtomicOrbitals< ST >::cutoff_buffer, AtomicOrbitals< ST >::non_overlapping_radius, AtomicOrbitals< ST >::spline_npoints, and AtomicOrbitals< ST >::spline_radius.

Referenced by HybridRepSetReader< SA >::initialize_hybridrep_atomic_centers().

   {
     center_pos[0]          = R[0];
     center_pos[1]          = R[1];
     center_pos[2]          = R[2];
     cutoff                 = cutoff_in;
     cutoff_buffer          = cutoff_buffer_in;
     spline_radius          = spline_radius_in;
     spline_npoints         = spline_npoints_in;
     non_overlapping_radius = non_overlapping_radius_in;
     BaseN                  = spline_npoints + 2;
   }

◆ set_spline()

void set_spline	(	AtomicSingleSplineType *	spline,
		int	lm,
		int	ispline
	)

inline

Definition at line 140 of file HybridRepCenterOrbitals.h.

References AtomicOrbitals< ST >::BaseN, AtomicOrbitals< ST >::Npad, and AtomicOrbitals< ST >::SplineInst.

   {
     SplineInst->copy_spline(spline, lm * Npad + ispline, 0, BaseN);
   }

◆ storeParamsBeforeRotation()

void storeParamsBeforeRotation ( )

inline

Definition at line 404 of file HybridRepCenterOrbitals.h.

References AtomicOrbitals< ST >::coef_copy_, qmcplusplus::syclBLAS::copy_n(), and AtomicOrbitals< ST >::SplineInst.

   {
     const auto spline_ptr     = SplineInst->getSplinePtr();
     const auto coefs_tot_size = spline_ptr->coefs_size;
     coef_copy_                = std::make_shared<std::vector<ST>>(coefs_tot_size);
     std::copy_n(spline_ptr->coefs, coefs_tot_size, coef_copy_->begin());
   }

◆ write_splines()

bool write_splines ( hdf_archive & h5f )

inline

Definition at line 159 of file HybridRepCenterOrbitals.h.

References AtomicOrbitals< ST >::center_pos, AtomicOrbitals< ST >::lmax, AtomicOrbitals< ST >::spline_npoints, AtomicOrbitals< ST >::spline_radius, AtomicOrbitals< ST >::SplineInst, and hdf_archive::writeEntry().

   {
     bool success = true;
     success      = success && h5f.writeEntry(spline_radius, "spline_radius");
     success      = success && h5f.writeEntry(spline_npoints, "spline_npoints");
     success      = success && h5f.writeEntry(lmax, "l_max");
     success      = success && h5f.writeEntry(center_pos, "position");
     einspline_engine<AtomicSplineType> bigtable(SplineInst->getSplinePtr());
     success = success && h5f.writeEntry(bigtable, "radial_spline");
     return success;
   }

Member Data Documentation

◆ BaseN

int BaseN

private

Definition at line 51 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::set_info(), and AtomicOrbitals< ST >::set_spline().

◆ center_pos

PointType center_pos

private

Definition at line 53 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::getCenterPos(), AtomicOrbitals< ST >::set_info(), and AtomicOrbitals< ST >::write_splines().

◆ coef_copy_

std::shared_ptr<std::vector<ST> > coef_copy_

private

coef copy for orbital rotation

Definition at line 61 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::applyRotation(), and AtomicOrbitals< ST >::storeParamsBeforeRotation().

◆ cutoff

ST cutoff

private

Definition at line 50 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::getCutoff(), and AtomicOrbitals< ST >::set_info().

◆ cutoff_buffer

ST cutoff_buffer

private

Definition at line 50 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::getCutoffBuffer(), and AtomicOrbitals< ST >::set_info().

◆ D

const int D = 3

static

Definition at line 36 of file HybridRepCenterOrbitals.h.

◆ l_vals

vContainer_type l_vals

private

Definition at line 56 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::AtomicOrbitals(), and AtomicOrbitals< ST >::evaluate_vgl().

◆ lm_tot

const int lm_tot

private

Definition at line 54 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::applyRotation(), AtomicOrbitals< ST >::AtomicOrbitals(), AtomicOrbitals< ST >::create_spline(), AtomicOrbitals< ST >::evaluate_v(), AtomicOrbitals< ST >::evaluate_vgl(), AtomicOrbitals< ST >::evaluateValues(), and AtomicOrbitals< ST >::resizeStorage().

◆ lmax

const int lmax

private

Definition at line 54 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::AtomicOrbitals(), AtomicOrbitals< ST >::evaluate_vgl(), AtomicOrbitals< ST >::getLmax(), AtomicOrbitals< ST >::read_splines(), and AtomicOrbitals< ST >::write_splines().

◆ localG

vContainer_type localG

private

Definition at line 63 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::evaluate_vgl(), and AtomicOrbitals< ST >::resizeStorage().

◆ localL

vContainer_type localL

private

Definition at line 63 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::evaluate_vgl(), and AtomicOrbitals< ST >::resizeStorage().

◆ localV

vContainer_type localV

private

Definition at line 63 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::evaluate_v(), AtomicOrbitals< ST >::evaluate_vgl(), AtomicOrbitals< ST >::evaluateValues(), and AtomicOrbitals< ST >::resizeStorage().

◆ non_overlapping_radius

ST non_overlapping_radius

private

Definition at line 50 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::getNonOverlappingRadius(), and AtomicOrbitals< ST >::set_info().

◆ Npad

int Npad

private

Definition at line 52 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::applyRotation(), AtomicOrbitals< ST >::create_spline(), AtomicOrbitals< ST >::evaluate_v(), AtomicOrbitals< ST >::evaluate_vgl(), AtomicOrbitals< ST >::evaluateValues(), AtomicOrbitals< ST >::gather_tables(), AtomicOrbitals< ST >::resizeStorage(), and AtomicOrbitals< ST >::set_spline().

◆ NumBands

int NumBands

private

Definition at line 52 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::resizeStorage().

◆ r_power_minus_l

vContainer_type r_power_minus_l

private

Definition at line 57 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::AtomicOrbitals(), and AtomicOrbitals< ST >::evaluate_vgl().

◆ rmin

ST rmin

private

Definition at line 47 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::AtomicOrbitals(), and AtomicOrbitals< ST >::evaluate_vgl().

◆ rmin_sqrt

ST rmin_sqrt

private

Definition at line 49 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::AtomicOrbitals(), and AtomicOrbitals< ST >::evaluate_vgl().

◆ spline_npoints

int spline_npoints

private

Definition at line 51 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::create_spline(), AtomicOrbitals< ST >::getSplineNpoints(), AtomicOrbitals< ST >::read_splines(), AtomicOrbitals< ST >::set_info(), and AtomicOrbitals< ST >::write_splines().

◆ spline_radius

ST spline_radius

private

Definition at line 50 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::create_spline(), AtomicOrbitals< ST >::getSplineRadius(), AtomicOrbitals< ST >::read_splines(), AtomicOrbitals< ST >::set_info(), and AtomicOrbitals< ST >::write_splines().

◆ SplineInst

std::shared_ptr<MultiBspline1D<ST> > SplineInst

private

1D spline of radial functions of all the orbitals

Definition at line 59 of file HybridRepCenterOrbitals.h.

◆ Ylm

SoaSphericalTensor<ST> Ylm

private

Definition at line 55 of file HybridRepCenterOrbitals.h.

Referenced by AtomicOrbitals< ST >::evaluate_v(), AtomicOrbitals< ST >::evaluate_vgl(), and AtomicOrbitals< ST >::evaluateValues().

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

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

Public Types

Public Member Functions

Static Public Attributes

Private Attributes

Detailed Description

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

Member Typedef Documentation

◆ AtomicBCType

◆ AtomicSingleSplineType

◆ AtomicSplineType

◆ PointType

◆ value_type

◆ vContainer_type

Constructor & Destructor Documentation

◆ AtomicOrbitals()

Member Function Documentation

◆ applyRotation()

◆ bcast_tables()

◆ create_spline()

◆ evaluate_v()

◆ evaluate_vgh()

◆ evaluate_vgl()

◆ evaluateValues()

◆ flush_zero()

◆ gather_tables()

◆ getCenterPos()

◆ getCutoff()

◆ getCutoffBuffer()

◆ getLmax()

◆ getNonOverlappingRadius()

◆ getSplineNpoints()

◆ getSplineRadius()

◆ getSplineSizeInBytes()

◆ read_splines()

◆ resizeStorage()

◆ set_info()

◆ set_spline()

◆ storeParamsBeforeRotation()

◆ write_splines()

Member Data Documentation

◆ BaseN

◆ center_pos

◆ coef_copy_

◆ cutoff

◆ cutoff_buffer

◆ D

◆ l_vals

◆ lm_tot

◆ lmax

◆ localG

◆ localL

◆ localV

◆ non_overlapping_radius

◆ Npad

◆ NumBands

◆ r_power_minus_l

◆ rmin

◆ rmin_sqrt

◆ spline_npoints

◆ spline_radius

◆ SplineInst

◆ Ylm

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