MADNESS  0.10.1
Namespaces | Functions | Variables
atomutil.cc File Reference

implementation of utility functions for atom More...

#include <madness/constants.h>
#include <madness/chem/atomutil.h>
#include <madness/misc/misc.h>
#include <algorithm>
#include <cmath>
#include <cstdio>
Include dependency graph for atomutil.cc:

Namespaces

 madness
 File holds all helper structures necessary for the CC_Operator and CC2 class.
 

Functions

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

Variables

static const AtomicData madness::atomic_data [NUMBER_OF_ATOMS_IN_TABLE]
 
static const unsigned int madness::NUMBER_OF_ATOMS_IN_TABLE = 110
 

Detailed Description

implementation of utility functions for atom