MADNESS
0.10.1
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Solves the Hartree-Fock equations for the hydrogen molecule. More...
Functions | |
static double | guess (const coord_3d &r) |
void | iterate (World &world, real_function_3d &V, real_function_3d &psi, double &eps) |
int | main (int argc, char **argv) |
static double | V (const coord_3d &r) |
Variables | |
static const long | k = 8 |
static const double | L = 64.0*R |
static const double | R = 1.4 |
static const double | thresh = 1e-6 |
Solves the Hartree-Fock equations for the hydrogen molecule.
void iterate | ( | World & | world, |
real_function_3d & | V, | ||
real_function_3d & | psi, | ||
double & | eps | ||
) |
int main | ( | int | argc, |
char ** | argv | ||
) |
References axis, SafeMPI::COMM_WORLD, madness::CoulombOperator(), e(), madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, guess(), madness::initialize(), madness::inner(), iterate(), k, L, op(), potential(), madness::print(), psi(), R, 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().