MADNESS 0.10.1
Classes | Namespaces | Functions
atomutil.h File Reference

Declaration of utility class and functions for atom. More...

#include <string>
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Classes

struct  madness::AtomicData
 

Namespaces

namespace  madness
 Namespace for all elements and tools of MADNESS.
 

Functions

std::string madness::atomic_number_to_symbol (const unsigned int atomic_number)
 return the lower-case element symbol corresponding to the atomic number
 
bool madness::check_if_pseudo_atom (const std::string &symbol)
 
double madness::d2smoothed_potential (double r)
 second radial derivative of the regularized 1/r potential
 
double madness::dsmoothed_potential (double r)
 Derivative of the regularized 1/r potential.
 
const AtomicDatamadness::get_atomic_data (unsigned int atomic_number)
 
double madness::smoothed_density (double r)
 Charge density corresponding to smoothed 1/r potential.
 
double madness::smoothed_potential (double r)
 Smoothed 1/r potential.
 
double madness::smoothing_parameter (double Z, double eprec)
 Returns radius for smoothing nuclear potential with energy precision eprec.
 
unsigned int madness::symbol_to_atomic_number (const std::string &symbol)
 

Detailed Description

Declaration of utility class and functions for atom.