MADNESS
0.10.1
|
#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>
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 |
#define TIME | ( | MSG, | |
X | |||
) |
double charge_function | ( | const coord_3d & | r | ) |
References electronic_charge_function(), and nuclear_charge_function().
Referenced by main().
double electronic_charge_function | ( | const coord_3d & | r | ) |
References madness::constants::pi.
Referenced by charge_function().
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().
double nuclear_charge_function | ( | const coord_3d & | r | ) |
References madness::constants::pi, and pow().
Referenced by charge_function().
double reciprocal | ( | double | x | ) |
const double epsilon_0 = 1.0 |
Referenced by SVPESolver::SVPESolver(), and main().
const double epsilon_1 = 78.3600 |
Referenced by SVPESolver::SVPESolver(), and main().
const int k = 8 |
Referenced by main().
const double L = 20 |
Referenced by main().
const double R = 2.456644 |
Referenced by main().
const double sigma = 0.5 |
Referenced by SVPESolver::SVPESolver(), and main().
const double thresh = 1e-6 |
Referenced by main(), and SVPESolver::solve().
double XXstart |