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,
			X )

Value:

                    XXstart=wall_time();         \
                    X; \
                    if (world.rank() == 0) print("timer:",MSG,"used",wall_time()-XXstart) \

Referenced by main().

Function Documentation

charge_function()

double charge_function

(

const coord_3d &

r

)

References electronic_charge_function(), and nuclear_charge_function().

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 )

References madness::BC_FREE, charge_function(), SafeMPI::COMM_WORLD, madness::CoulombOperator(), e(), epsilon_0, epsilon_1, madness::f, madness::finalize(), madness::initialize(), k, L, lo, SVPESolver::make_surface_charge(), op(), madness::plot_line(), madness::print(), R, madness::FunctionDefaults< NDIM >::set_bc(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_initial_level(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_on_project(), sigma, SVPESolver::solve(), madness::startup(), thresh, TIME, madness::truncate(), and u().

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

epsilon_1

const double epsilon_1 = 78.3600

k

const int k = 8

L

const double L = 20

R

const double R = 2.456644

sigma

const double sigma = 0.5

thresh

const double thresh = 1e-6

XXstart

double XXstart