MADNESS  0.10.1
Classes | Macros | Functions | Variables
svpe.cc File Reference
#include <madness/mra/mra.h>
#include <madness/mra/operator.h>
#include <madness/mra/funcplot.h>
#include <madness/tensor/solvers.h>
#include "molecularmask.h"
#include <madness/mra/nonlinsol.h>
#include <madness/constants.h>
#include <vector>
Include dependency graph for svpe.cc:

Classes

class  SVPESolver
 

Macros

#define TIME(MSG, X)
 

Functions

double charge_function (const coord_3d &r)
 
double electronic_charge_function (const coord_3d &r)
 
int main (int argc, char **argv)
 
double nuclear_charge_function (const coord_3d &r)
 
double reciprocal (double x)
 

Variables

const double epsilon_0 = 1.0
 
const double epsilon_1 = 78.3600
 
const int k = 8
 
const double L = 20
 
const double R = 2.456644
 
const double sigma = 0.5
 
const double thresh = 1e-6
 
double XXstart
 

Macro Definition Documentation

◆ TIME

#define TIME (   MSG,
 
)
Value:
X; \
if (world.rank() == 0) print("timer:",MSG,"used",wall_time()-XXstart) \
void print(const tensorT &t)
Definition: mcpfit.cc:140
double wall_time()
Returns the wall time in seconds relative to an arbitrary origin.
Definition: timers.cc:48
Definition: timing_utilities.h:9
double XXstart
Definition: svpe.cc:56

Function Documentation

◆ charge_function()

double charge_function ( const coord_3d r)

◆ electronic_charge_function()

double electronic_charge_function ( const coord_3d r)

References madness::constants::pi.

Referenced by charge_function().

◆ main()

int main ( int  argc,
char **  argv 
)

◆ nuclear_charge_function()

double nuclear_charge_function ( const coord_3d r)

References madness::constants::pi, and pow().

Referenced by charge_function().

◆ reciprocal()

double reciprocal ( double  x)

Variable Documentation

◆ epsilon_0

const double epsilon_0 = 1.0

Referenced by SVPESolver::SVPESolver(), and main().

◆ epsilon_1

const double epsilon_1 = 78.3600

Referenced by SVPESolver::SVPESolver(), and main().

◆ k

const int k = 8

Referenced by main().

◆ L

const double L = 20

Referenced by main().

◆ R

const double R = 2.456644

Referenced by main().

◆ sigma

const double sigma = 0.5

Referenced by SVPESolver::SVPESolver(), and main().

◆ thresh

const double thresh = 1e-6

Referenced by main(), and SVPESolver::solve().

◆ XXstart

double XXstart