dielectric.cc File Reference

Example solution of Poisson's equation in a dielectric (polarizable) medium. More...

#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 dielectric.cc:

Macros
#define	TIME(MSG, X)

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

Variables
const double	epsilon_0 = 1.0
const double	epsilon_1 =10.0
const int	k = 6
const double	L = 5
const double	R = 2.0
const double	sigma = 0.1
const double	thresh = 1e-4
double	XXstart

Detailed Description

Example solution of Poisson's equation in a dielectric (polarizable) medium.

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

exact_function()

double exact_function

(

const coord_3d &

x

)

References epsilon_0, epsilon_1, and R.

Referenced by main().

main()

int main	(	int	argc,
		char **	argv )

References madness::_(), madness::BC_FREE, charge_function(), SafeMPI::COMM_WORLD, madness::CoulombOperator(), epsilon_0, epsilon_1, exact, exact_function(), madness::f, madness::finalize(), madness::free_space_derivative(), madness::FunctionDefaults< NDIM >::cell, madness::initialize(), k, L, lo, madness::norm2(), op(), madness::constants::pi, madness::plot_line(), madness::plotdx(), madness::print(), R, reciprocal(), 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, madness::startup(), madness::surface(), thresh, TIME, madness::Function< T, NDIM >::trace(), madness::truncate(), u(), madness::Function< T, NDIM >::unaryop(), and madness::NonlinearSolverND< NDIM >::update().

reciprocal()

double reciprocal

(

double

x

)

Referenced by main(), and main().

Variable Documentation

epsilon_0

const double epsilon_0 = 1.0

Referenced by exact_function(), and main().

epsilon_1

const double epsilon_1 =10.0

Referenced by exact_function(), and main().

k

const int k = 6

L

const double L = 5

R

const double R = 2.0

sigma

const double sigma = 0.1

Referenced by MolecularVolumeExponentialSwitch::MolecularVolumeExponentialSwitch(), MolecularVolumeExponentialSwitchLogGrad::MolecularVolumeExponentialSwitchLogGrad(), MolecularVolumeExponentialSwitchReciprocal::MolecularVolumeExponentialSwitchReciprocal(), madness::MP3::compute_mp3_ef_low_scaling(), DF::diagonalize(), madness::DispersionCorrection::evaluate(), madness::SCF::initial_guess_from_nwchem(), main(), madness::XCfunctional::make_libxc_args(), madness::BoundaryConditions< NDIM >::make_range(), madness::BoundaryConditions< NDIM >::make_range_vector(), madness::smooth< T, NDIM >::make_sigma(), madness::smooth< T, NDIM >::smooth_sigma(), madness::XCfunctional::tau_w_bound(), test_gconv(), test_meta_gga_one_orbital_energy(), and madness::Localizer::undo_rotation().

thresh

const double thresh = 1e-4

XXstart

double XXstart