colloid.cc File Reference

#include "molecularmask.h"
#include <madness/mra/nonlinsol.h>
#include <madness/mra/mra.h>
#include <madness/mra/lbdeux.h>
#include <madness/misc/ran.h>
#include <madness/tensor/solvers.h>
#include <ctime>
#include <list>
#include <jacob/molecule.h>
#include <madness/mra/sdf_shape_3D.h>
#include <madness/mra/funcplot.h>
#include <madness/constants.h>
#include <cmath>
#include <vector>

Include dependency graph for colloid.cc:

Classes
struct	SurfaceMoleculeInteraction::Bop
struct	SurfaceMoleculeInteraction::Reciprocal< T, NDIM >
class	SurfaceMoleculeInteraction

Typedefs
typedef real_function_3d	realfunc

Functions
double	charge_function (const coord_3d &r)
double	distance1 (const coord_3d &r, const coord_3d &center)
double	electronic_charge_function (const coord_3d &r)
int	main (int argc, char **argv)
double	nuclear_charge_function (const coord_3d &r)

Typedef Documentation

realfunc

typedef real_function_3d realfunc

Function Documentation

charge_function()

double charge_function

(

const coord_3d &

r

)

References electronic_charge_function(), and nuclear_charge_function().

Referenced by main().

distance1()

double distance1 ( const coord_3d &  r, const coord_3d &  center  )

inline

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 charge_function(), SurfaceMoleculeInteraction::colloid_coords(), SurfaceMoleculeInteraction::colloid_radii(), SafeMPI::COMM_WORLD, d(), e(), madness::finalize(), madness::initialize(), k, L, lo, maxiter, SurfaceMoleculeInteraction::perturbed_molecular_pot(), madness::plot_line(), madness::print(), R, madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_initial_level(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), sigma, madness::startup(), thresh, and madness::Function< T, NDIM >::trace().

nuclear_charge_function()

double nuclear_charge_function

(

const coord_3d &

r

)

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

Referenced by charge_function().