MADNESS
0.10.1
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Solves the Schrodinger equation for the 1-d hydrogen atom. More...
Functions | |
static double | guess (const coord_1d &r) |
void | iterate (World &world, real_function_1d &V, real_function_1d &psi, double &eps) |
int | main (int argc, char **argv) |
static double | V (const coord_1d &r) |
Variables | |
static const long | k = 6 |
static const double | L = 100 |
static const double | thresh = 1e-4 |
Solves the Schrodinger equation for the 1-d hydrogen atom.
The Hartree-Fock wave function is computed for the hydrogen atom in one dimension without using symmetry.
void iterate | ( | World & | world, |
real_function_1d & | V, | ||
real_function_1d & | psi, | ||
double & | eps | ||
) |
References e(), madness::inner(), madness::detail::norm(), madness::Function< T, NDIM >::norm2(), op(), madness::print(), psi(), madness::World::rank(), madness::Function< T, NDIM >::scale(), and V().
Referenced by main().
int main | ( | int | argc, |
char ** | argv | ||
) |
References SafeMPI::COMM_WORLD, madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, guess(), madness::initialize(), madness::inner(), iterate(), k, L, lo, madness::plot_line(), potential(), madness::print(), psi(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_initial_level(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_refine(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), madness::square(), madness::startup(), thresh, and V().
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Referenced by main().
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static |
Referenced by main().