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Public Member Functions | Public Attributes | List of all members
occ::isosurface::ElectronDensityFunctor Struct Reference

#include <point_functors.h>

Collaboration diagram for occ::isosurface::ElectronDensityFunctor:
[legend]

Public Member Functions

 ElectronDensityFunctor (const occ::qm::Wavefunction &wfn, int mo_index=-1)
 
void batch (Eigen::Ref< const FMat3N > pos, Eigen::Ref< FVec > layer) const
 
int num_calls () const
 
void set_orbital_index (int idx)
 
int orbital_index () const
 
 ElectronDensityFunctor (const Wavefunction &wfn, SpinConstraint spin=SpinConstraint::Total)
 
void operator() (Eigen::Ref< const Mat3N > points, Eigen::Ref< Vec > dest)
 

Public Attributes

const Wavefunction & wfn
 
SpinConstraint spin {SpinConstraint::Total}
 
int mo_index {-1}
 

Constructor & Destructor Documentation

◆ ElectronDensityFunctor() [1/2]

occ::isosurface::ElectronDensityFunctor::ElectronDensityFunctor ( const occ::qm::Wavefunction &  wfn,
int  mo_index = -1 
)

◆ ElectronDensityFunctor() [2/2]

occ::isosurface::ElectronDensityFunctor::ElectronDensityFunctor ( const Wavefunction &  wfn,
SpinConstraint  spin = SpinConstraint::Total 
)

Member Function Documentation

◆ batch()

void occ::isosurface::ElectronDensityFunctor::batch ( Eigen::Ref< const FMat3N >  pos,
Eigen::Ref< FVec >  layer 
) const
inline

◆ num_calls()

int occ::isosurface::ElectronDensityFunctor::num_calls ( ) const
inline

◆ operator()()

void occ::isosurface::ElectronDensityFunctor::operator() ( Eigen::Ref< const Mat3N >  points,
Eigen::Ref< Vec >  dest 
)

◆ orbital_index()

int occ::isosurface::ElectronDensityFunctor::orbital_index ( ) const
inline

◆ set_orbital_index()

void occ::isosurface::ElectronDensityFunctor::set_orbital_index ( int  idx)

Member Data Documentation

◆ mo_index

int occ::isosurface::ElectronDensityFunctor::mo_index {-1}

◆ spin

SpinConstraint occ::isosurface::ElectronDensityFunctor::spin {SpinConstraint::Total}

◆ wfn

const Wavefunction& occ::isosurface::ElectronDensityFunctor::wfn
The documentation for this struct was generated from the following files: