CuspCorrectionAtomicBasis< T > Class Template Reference

Handles a set of correction orbitals per atom. More...

Collaboration diagram for CuspCorrectionAtomicBasis< T >:

Public Member Functions
	CuspCorrectionAtomicBasis ()=default
auto	getNumOrbs () const
	CuspCorrectionAtomicBasis (const CuspCorrectionAtomicBasis &a)=default
	copy constructor More...
void	initializeRadialSet (LogGrid< T > &radial_grid, QMCT::IndexType orbital_set_size)
template<class T1 >
void	addSpline (int mo_idx, OneDimQuinticSpline< T1 > &radial_spline)
void	evaluate (const T r, T *restrict vals) const
void	evaluate_vgl (const T r, const PosType &dr, T *restrict u, T *restrict du_x, T *restrict du_y, T *restrict du_z, T *restrict d2u) const

Private Types
using	QMCT = QMCTraits
using	RadialSetType = MultiQuinticSpline1D< T >
using	PosType = ParticleSet::PosType

Private Attributes
QMCT::RealType	r_max_ = 100
RadialSetType	AOs
aligned_vector< size_t >	ID

Detailed Description

template<typename T>
class qmcplusplus::CuspCorrectionAtomicBasis< T >

Handles a set of correction orbitals per atom.

Reduction over the orbitals - beware of the reduction problem

Definition at line 24 of file SoaCuspCorrection.h.

Member Typedef Documentation

PosType

using PosType = ParticleSet::PosType

private

Definition at line 36 of file SoaCuspCorrectionBasisSet.h.

QMCT

using QMCT = QMCTraits

private

Definition at line 34 of file SoaCuspCorrectionBasisSet.h.

RadialSetType

using RadialSetType = MultiQuinticSpline1D<T>

private

Definition at line 35 of file SoaCuspCorrectionBasisSet.h.

Constructor & Destructor Documentation

CuspCorrectionAtomicBasis() [1/2]

CuspCorrectionAtomicBasis ( )

default

CuspCorrectionAtomicBasis() [2/2]

CuspCorrectionAtomicBasis ( const CuspCorrectionAtomicBasis< T > &  a )

default

copy constructor

Member Function Documentation

addSpline()

void addSpline ( int  mo_idx, OneDimQuinticSpline< T1 > &  radial_spline  )

inline

Definition at line 57 of file SoaCuspCorrectionBasisSet.h.

References MultiQuinticSpline1D< T >::add_spline(), and CuspCorrectionAtomicBasis< T >::AOs.

  {
    AOs.add_spline(mo_idx, radial_spline);
  }

evaluate()

void evaluate ( const T  r, T *restrict  vals  ) const

inline

Definition at line 62 of file SoaCuspCorrectionBasisSet.h.

References CuspCorrectionAtomicBasis< T >::AOs, MultiQuinticSpline1D< T >::evaluate(), MultiQuinticSpline1D< T >::getNumSplines(), and CuspCorrectionAtomicBasis< T >::r_max_.

  {
    //assume output vars are zero'd
    if (r >= r_max_)
      return;

    size_t nr = AOs.getNumSplines();
    //FIXME ad-hoc allocation for performance
    std::vector<T> phi(nr);

    AOs.evaluate(r, phi.data());
    for (size_t i = 0; i < nr; ++i)
      //vals[ID[i]]+=phi[i];
      vals[i] += phi[i];
  }

evaluate_vgl()

void evaluate_vgl ( const T  r, const PosType &  dr, T *restrict  u, T *restrict  du_x, T *restrict  du_y, T *restrict  du_z, T *restrict  d2u  ) const

inline

Definition at line 78 of file SoaCuspCorrectionBasisSet.h.

References CuspCorrectionAtomicBasis< T >::AOs, MultiQuinticSpline1D< T >::evaluate(), MultiQuinticSpline1D< T >::getNumSplines(), and CuspCorrectionAtomicBasis< T >::r_max_.

  {
    //assume output vars are zero'd
    if (r >= r_max_)
      return;

    size_t nr = AOs.getNumSplines();
    //FIXME ad-hoc allocation for performance
    std::vector<T> phi(nr);
    std::vector<T> dphi(nr);
    std::vector<T> d2phi(nr);

    AOs.evaluate(r, phi.data(), dphi.data(), d2phi.data());
    for (size_t i = 0; i < nr; ++i)
    {
      const size_t j = i; //ID[i];
      u[j] += phi[i];
      du_x[j] -= dphi[i] * dr[0] / r; // Displacements have opposite sign (relative to AOS)
      du_y[j] -= dphi[i] * dr[1] / r;
      du_z[j] -= dphi[i] * dr[2] / r;
      d2u[j] += d2phi[i] + 2 * dphi[i] / r;
    }
  }

getNumOrbs()

auto getNumOrbs ( ) const

inline

Definition at line 45 of file SoaCuspCorrectionBasisSet.h.

References CuspCorrectionAtomicBasis< T >::AOs, and MultiQuinticSpline1D< T >::getNumSplines().

{ return AOs.getNumSplines(); }

initializeRadialSet()

void initializeRadialSet ( LogGrid< T > &  radial_grid, QMCT::IndexType  orbital_set_size  )

inline

Definition at line 50 of file SoaCuspCorrectionBasisSet.h.

References CuspCorrectionAtomicBasis< T >::AOs, MultiQuinticSpline1D< T >::initialize(), CuspCorrectionAtomicBasis< T >::r_max_, and OneDimGridBase< T, CT >::rmax().

  {
    r_max_ = radial_grid.rmax();
    AOs.initialize(radial_grid, orbital_set_size);
  }

Member Data Documentation

AOs

RadialSetType AOs

private

Definition at line 39 of file SoaCuspCorrectionBasisSet.h.

Referenced by CuspCorrectionAtomicBasis< T >::addSpline(), CuspCorrectionAtomicBasis< T >::evaluate(), CuspCorrectionAtomicBasis< T >::evaluate_vgl(), CuspCorrectionAtomicBasis< T >::getNumOrbs(), and CuspCorrectionAtomicBasis< T >::initializeRadialSet().

ID

aligned_vector<size_t> ID

private

Definition at line 40 of file SoaCuspCorrectionBasisSet.h.

r_max_

QMCT::RealType r_max_ = 100

private

Definition at line 38 of file SoaCuspCorrectionBasisSet.h.

Referenced by CuspCorrectionAtomicBasis< T >::evaluate(), CuspCorrectionAtomicBasis< T >::evaluate_vgl(), and CuspCorrectionAtomicBasis< T >::initializeRadialSet().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/LCAO/SoaCuspCorrection.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/LCAO/SoaCuspCorrectionBasisSet.h