MADNESS 0.10.1
Classes | Macros | Typedefs | Functions | Variables
test_hf.cc File Reference
#include <madness/mra/mra.h>
#include <iostream>
#include "dft.h"
#include "hartreefock.h"
Include dependency graph for test_hf.cc:

Classes

class  H2Potential
 

Macros

#define TO_STRING(s)   TO_STRING2(s)
 
#define TO_STRING2(s)   #s
 

Typedefs

typedef Vector< double, 3 > coordT
 

Functions

int main (int argc, char **argv)
 
static double psi_func_be1 (const coordT &rr)
 
static double psi_func_be2 (const coordT &rr)
 
double psi_func_h2 (const Vector< double, 3 > &r)
 
static double psi_func_he (const coordT &r)
 
static double rho_func_he (const coordT &rr)
 
static double smoothed_potential (double r)
 Regularized 1/r potential.
 
static double smoothing_parameter (double Z, double eprec)
 Returns radius for smoothing nuclear potential with energy precision eprec.
 
void test_hf_be (World &world)
 
void test_hf_h2 (World &world)
 
void test_hf_he (World &world)
 
static double V_func_be (const coordT &r)
 
double V_func_h2 (const Vector< double, 3 > &r)
 
static double V_func_he (const coordT &r)
 

Variables

const double PI = 3.1415926535897932384
 

Macro Definition Documentation

◆ TO_STRING

#define TO_STRING (   s)    TO_STRING2(s)

◆ TO_STRING2

#define TO_STRING2 (   s)    #s

Typedef Documentation

◆ coordT

typedef Vector<double,3> coordT

Function Documentation

◆ main()

int main ( int  argc,
char **  argv 
)

◆ psi_func_be1()

static double psi_func_be1 ( const coordT rr)
static

References e().

Referenced by test_hf_be().

◆ psi_func_be2()

static double psi_func_be2 ( const coordT rr)
static

Referenced by test_hf_be().

◆ psi_func_h2()

double psi_func_h2 ( const Vector< double, 3 > &  r)

Referenced by test_hf_h2().

◆ psi_func_he()

static double psi_func_he ( const coordT r)
static

References e().

Referenced by test_hf_he().

◆ rho_func_he()

static double rho_func_he ( const coordT rr)
static

References c.

Referenced by test_hf_he().

◆ 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().

Referenced by V_func_be(), and V_func_he().

◆ 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.

Referenced by V_func_be(), and V_func_he().

◆ test_hf_be()

void test_hf_be ( World world)

◆ test_hf_h2()

void test_hf_h2 ( World world)

◆ test_hf_he()

void test_hf_he ( World world)

◆ V_func_be()

static double V_func_be ( const coordT r)
static

References c, e(), smoothed_potential(), and smoothing_parameter().

Referenced by test_hf_be().

◆ V_func_h2()

double V_func_h2 ( const Vector< double, 3 > &  r)

References e().

Referenced by test_hf_h2().

◆ V_func_he()

static double V_func_he ( const coordT r)
static

References c, e(), smoothed_potential(), and smoothing_parameter().

Referenced by test_hf_he().

Variable Documentation

◆ PI

const double PI = 3.1415926535897932384

Referenced by smoothed_potential().