MADNESS
0.10.1
|
#include <madness/mra/mra.h>
#include <madness/chem/BSHApply.h>
#include <madness/world/test_utilities.h>
Classes | |
struct | HO_function< NDIM > |
Functions | |
template<typename T , std::size_t NDIM> | |
T | compute_energy (const Function< double, NDIM > &potential, const Function< T, NDIM > &f) |
double | compute_energy (const std::vector< int > &n) |
template<typename T , std::size_t NDIM> | |
Tensor< T > | compute_fock_matrix (World &world, const Function< double, NDIM > &potential, const std::vector< Function< T, NDIM > > f) |
compute the Fock (aka coupling) matrix More... | |
int | factorial (int n) |
double | hermite (int n, double x) |
int | main (int argc, char **argv) |
template<std::size_t NDIM> | |
std::vector< Function< double, NDIM > > | mix (const std::vector< Function< double, NDIM > > &vf, const double theta) |
template<std::size_t NDIM> | |
std::vector< Function< double_complex, NDIM > > | mix (const std::vector< Function< double_complex, NDIM > > &vf, const double theta) |
Tensor< double_complex > | su_complex (const double theta) |
Tensor< double > | su_real (const double theta) |
template<typename T , std::size_t NDIM> | |
int | test_converged_function (World &world, double shift, bool coupling) |
test the n-dimensional harmonic oscillator More... | |
template<typename T , std::size_t NDIM> | |
int | test_convergence (World &world, double shift, bool coupling) |
T compute_energy | ( | const Function< double, NDIM > & | potential, |
const Function< T, NDIM > & | f | ||
) |
References madness::f, madness::g, madness::grad(), madness::inner(), and potential().
Referenced by test_converged_function().
double compute_energy | ( | const std::vector< int > & | n | ) |
Tensor<T> compute_fock_matrix | ( | World & | world, |
const Function< double, NDIM > & | potential, | ||
const std::vector< Function< T, NDIM > > | f | ||
) |
compute the Fock (aka coupling) matrix
References madness::f, madness::grad(), madness::inner(), madness::matrix_inner(), and potential().
Referenced by test_convergence().
int factorial | ( | int | n | ) |
double hermite | ( | int | n, |
double | x | ||
) |
Referenced by HO_function< NDIM >::operator()().
int main | ( | int | argc, |
char ** | argv | ||
) |
References SafeMPI::COMM_WORLD, madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), k, L, madness::print(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), shift, madness::startup(), and thresh.
std::vector<Function<double,NDIM> > mix | ( | const std::vector< Function< double, NDIM > > & | vf, |
const double | theta | ||
) |
References MADNESS_ASSERT, su_real(), and madness::transform().
Referenced by test_converged_function().
std::vector<Function<double_complex,NDIM> > mix | ( | const std::vector< Function< double_complex, NDIM > > & | vf, |
const double | theta | ||
) |
References MADNESS_ASSERT, su_complex(), and madness::transform().
Tensor<double_complex> su_complex | ( | const double | theta | ) |
References std::abs(), madness::conj(), madness::inner(), madness::print(), and madness::Tensor< T >::sum().
Referenced by mix().
int test_converged_function | ( | World & | world, |
double | shift, | ||
bool | coupling | ||
) |
test the n-dimensional harmonic oscillator
References std::abs(), compute_energy(), e1(), f1, madness::FunctionFactory< T, NDIM >::functor(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), k, madness::BSHApply< T, NDIM >::levelshift, m, MADNESS_EXCEPTION, mix(), NDIM, madness::Function< T, NDIM >::norm2(), madness::norm2(), potential(), madness::print(), residual(), shift, T(), test(), and thresh.
int test_convergence | ( | World & | world, |
double | shift, | ||
bool | coupling | ||
) |