MADNESS  0.10.1
Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
MolecularMaskBase Class Reference

#include <molecularmask.h>

Inheritance diagram for MolecularMaskBase:
Inheritance graph
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Public Member Functions

 MolecularMaskBase (double sigma, const std::vector< double > atomic_radii, const std::vector< madness::coord_3d > atomic_coords)
 
std::vector< madness::Vector< double, 3 > > special_points () const
 

Protected Member Functions

double atomic_cmask (const madness::coord_3d &r, unsigned int i) const
 
double atomic_mask (const madness::coord_3d &r, unsigned int i) const
 
double cmask (double s) const
 
double dmask (double s) const
 
madness::coord_3d grad_atomic_mask (const madness::coord_3d &r, unsigned int i) const
 
madness::coord_3d grad_sdf (const madness::coord_3d &r, const madness::coord_3d &center) const
 
madness::coord_3d gradient (const madness::coord_3d &r) const
 
double mask (double s) const
 
double sdf (const madness::coord_3d &r, const madness::coord_3d &center, double R) const
 

Protected Attributes

const std::vector< madness::coord_3datomic_coords
 
const std::vector< double > atomic_radii
 
const int natom
 
const double sigma
 

Constructor & Destructor Documentation

◆ MolecularMaskBase()

MolecularMaskBase::MolecularMaskBase ( double  sigma,
const std::vector< double >  atomic_radii,
const std::vector< madness::coord_3d atomic_coords 
)
inline

Member Function Documentation

◆ atomic_cmask()

double MolecularMaskBase::atomic_cmask ( const madness::coord_3d r,
unsigned int  i 
) const
inlineprotected

◆ atomic_mask()

double MolecularMaskBase::atomic_mask ( const madness::coord_3d r,
unsigned int  i 
) const
inlineprotected

◆ cmask()

double MolecularMaskBase::cmask ( double  s) const
inlineprotected

References mask().

Referenced by atomic_cmask().

◆ dmask()

double MolecularMaskBase::dmask ( double  s) const
inlineprotected

References madness::constants::pi.

Referenced by grad_atomic_mask().

◆ grad_atomic_mask()

madness::coord_3d MolecularMaskBase::grad_atomic_mask ( const madness::coord_3d r,
unsigned int  i 
) const
inlineprotected

References atomic_coords, atomic_radii, dmask(), grad_sdf(), sdf(), and sigma.

Referenced by gradient().

◆ grad_sdf()

madness::coord_3d MolecularMaskBase::grad_sdf ( const madness::coord_3d r,
const madness::coord_3d center 
) const
inlineprotected

References distance().

Referenced by grad_atomic_mask().

◆ gradient()

madness::coord_3d MolecularMaskBase::gradient ( const madness::coord_3d r) const
inlineprotected

◆ mask()

double MolecularMaskBase::mask ( double  s) const
inlineprotected

Referenced by atomic_mask(), and cmask().

◆ sdf()

double MolecularMaskBase::sdf ( const madness::coord_3d r,
const madness::coord_3d center,
double  R 
) const
inlineprotected

References distance(), and R.

Referenced by atomic_cmask(), atomic_mask(), and grad_atomic_mask().

◆ special_points()

std::vector< madness::Vector<double,3> > MolecularMaskBase::special_points ( ) const
inline

Member Data Documentation

◆ atomic_coords

const std::vector<madness::coord_3d> MolecularMaskBase::atomic_coords
protected

◆ atomic_radii

const std::vector<double> MolecularMaskBase::atomic_radii
protected

◆ natom

const int MolecularMaskBase::natom
protected

◆ sigma

const double MolecularMaskBase::sigma
protected

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