molecularmask.h File Reference

#include <madness/mra/mra.h>
#include <madness/constants.h>
#include <cmath>
#include <vector>

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Classes
class	MolecularMaskBase
class	MolecularVolumeMask
class	MolecularVolumeComplementMask
class	MolecularVolumeExponentialSwitch
	Switches between positive values Vint and Vext with special log derivative. More...
class	MolecularVolumeExponentialSwitchReciprocal
	Computes the reciprocal of MolecularVolumeExponentialSwitch. More...
class	MolecularSurface
class	MolecularVolumeMaskGrad
class	MolecularVolumeExponentialSwitchLogGrad
	Returns the requested component of the derivative of the log of MolecularVolumeExponentialSwitch. More...

Functions
double	distance (const madness::coord_3d &a, const madness::coord_3d &b)

Function Documentation

double distance ( const madness::coord_3d &  a, const madness::coord_3d &  b  )

inline

References sqrt().

Referenced by Molecule::core_potential_derivative(), madness::distance(), MolecularMaskBase::grad_sdf(), MolecularEntity::inter_atomic_distance(), Molecule::inter_atomic_distance(), Molecule::molecular_core_potential(), MolecularEntity::nuclear_attraction_potential(), Molecule::nuclear_attraction_potential(), Molecule::nuclear_attraction_potential_derivative(), MolecularMaskBase::sdf(), and madness::SpectralPropagatorGaussLobatto::step().