MADNESS  0.10.1
Functions | Variables
mentity.cc File Reference

Simple management of molecular information and potential. More...

#include <madness/mra/mra.h>
#include <madness/constants.h>
#include "mentity.h"
#include <madness/misc/misc.h>
Include dependency graph for mentity.cc:

Functions

static double distance (double x1, double y1, double z1, double x2, double y2, double z2)
 
static double distance_sq (double x1, double y1, double z1, double x2, double y2, double z2)
 
static double dsmoothed_potential (double r)
 Derivative of the regularized 1/r potential. More...
 
const AtomicDataget_atomic_data (unsigned int atomic_number)
 
std::ostream & operator<< (std::ostream &s, const Atom &atom)
 
static double smoothed_density (double r)
 Charge density corresponding to smoothed 1/r potential. More...
 
static double smoothed_potential (double r)
 Regularized 1/r potential. More...
 
static double smoothing_parameter (double Z, double eprec)
 Returns radius for smoothing nuclear potential with energy precision eprec. More...
 
unsigned int symbol_to_atomic_number (const std::string &symbol)
 

Variables

static const AtomicData atomic_data [NUMBER_OF_ATOMS_IN_TABLE]
 
static const unsigned int NUMBER_OF_ATOMS_IN_TABLE = 110
 
static const double PI = 3.1415926535897932384
 

Detailed Description

Simple management of molecular information and potential.

Function Documentation

◆ distance()

static double distance ( double  x1,
double  y1,
double  z1,
double  x2,
double  y2,
double  z2 
)
inlinestatic

◆ distance_sq()

static double distance_sq ( double  x1,
double  y1,
double  z1,
double  x2,
double  y2,
double  z2 
)
inlinestatic

◆ dsmoothed_potential()

static double dsmoothed_potential ( double  r)
static

Derivative of the regularized 1/r potential.

dV/dx = (x/r) * du(r/c)/(c*c)

References e(), and madness::r2().

◆ get_atomic_data()

const AtomicData& get_atomic_data ( unsigned int  atomic_number)

◆ operator<<()

std::ostream& operator<< ( std::ostream &  s,
const Atom atom 
)

◆ smoothed_density()

static double smoothed_density ( double  r)
static

Charge density corresponding to smoothed 1/r potential.

Invoke as rho(r/c)/c^3 where c is the radius of the smoothed volume.

References madness::rsquared().

◆ smoothed_potential()

static double smoothed_potential ( double  r)
static

Regularized 1/r potential.

Invoke as u(r/c)/c where c is the radius of the smoothed volume.

References e(), PI, and madness::r2().

◆ smoothing_parameter()

static double smoothing_parameter ( double  Z,
double  eprec 
)
static

Returns radius for smoothing nuclear potential with energy precision eprec.

References c, e(), eprec, pow(), and Z.

◆ symbol_to_atomic_number()

unsigned int symbol_to_atomic_number ( const std::string &  symbol)

Variable Documentation

◆ atomic_data

const AtomicData atomic_data[NUMBER_OF_ATOMS_IN_TABLE]
static

◆ NUMBER_OF_ATOMS_IN_TABLE

const unsigned int NUMBER_OF_ATOMS_IN_TABLE = 110
static

◆ PI

const double PI = 3.1415926535897932384
static

Referenced by smoothed_potential().