MADNESS 0.10.1
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The QA/test suite for Function. More...
#include <madness/mra/mra.h>
#include <unistd.h>
#include <cstdio>
#include <madness/constants.h>
#include <madness/mra/qmprop.h>
#include <madness/misc/ran.h>
Classes | |
class | BinaryOp< resultT, L, R, opT, NDIM > |
Returns a new functor combining two functors via operation op(left,right) More... | |
class | DerivativeGaussian< T, NDIM > |
class | Gaussian< T, NDIM > |
class | GaussianPotential |
Computes the electrostatic potential due to a Gaussian charge distribution. More... | |
struct | lbcost< T, NDIM > |
struct | myunaryop< T, NDIM > |
struct | myunaryop_square< T, NDIM > |
class | QMtest |
struct | refop |
struct | test_multiop< T, NDIM > |
Namespaces | |
namespace | madness |
Namespace for all elements and tools of MADNESS. | |
Macros | |
#define | CHECK(value, threshold, message) |
#define | END_TIMER(msg) ttt=wall_time()-ttt; sss=cpu_time()-sss; if (world.rank()==0) printf("timer: %20.20s %8.2fs %8.2fs\n", msg, sss, ttt) |
#define | NO_GENTENSOR |
#define | START_TIMER world.gop.fence(); ttt=wall_time(); sss=cpu_time() |
#define | TO_STRING(s) TO_STRING2(s) |
#define | TO_STRING2(s) #s |
Functions | |
template<typename T > | |
T | complexify (T c) |
template<> | |
double_complex | complexify< double_complex > (double_complex c) |
template<> | |
float_complex | complexify< float_complex > (float_complex c) |
int | main (int argc, char **argv) |
template<typename T , typename L , typename R > | |
T | product (L l, R r) |
template<typename T , std::size_t NDIM> | |
Gaussian< T, NDIM > * | RandomGaussian (const Tensor< double > cell, double expntmax=1e5) |
Makes a square-normalized Gaussian with random origin and exponent. | |
template<typename T , typename L , typename R > | |
T | sum (L l, R r) |
template<typename T , std::size_t NDIM> | |
int | test_apply_push_1d (World &world) |
template<typename T , std::size_t NDIM> | |
int | test_basic (World &world) |
template<typename T , std::size_t NDIM> | |
int | test_conv (World &world) |
test the convergence of the MRA representation with respect to k and n | |
int | test_coulomb (World &world) |
template<typename T , std::size_t NDIM> | |
int | test_diff (World &world) |
template<typename T , std::size_t NDIM> | |
int | test_io (World &world) |
template<typename T , std::size_t NDIM> | |
int | test_math (World &world) |
template<typename T , std::size_t NDIM> | |
int | test_op (World &world) |
template<typename T , std::size_t NDIM> | |
int | test_plot (World &world) |
this essentially tests the infinity norm | |
int | test_qm (World &world) |
bool | madness::test_rnlp () |
Variables | |
const double | PI = 3.1415926535897932384 |
bool | smalltest = false |
double | sss |
double | ttt |
The QA/test suite for Function.
#define CHECK | ( | value, | |
threshold, | |||
message | |||
) |
#define END_TIMER | ( | msg | ) | ttt=wall_time()-ttt; sss=cpu_time()-sss; if (world.rank()==0) printf("timer: %20.20s %8.2fs %8.2fs\n", msg, sss, ttt) |
#define NO_GENTENSOR |
#define TO_STRING | ( | s | ) | TO_STRING2(s) |
#define TO_STRING2 | ( | s | ) | #s |
double_complex complexify< double_complex > | ( | double_complex | c | ) |
References c.
float_complex complexify< float_complex > | ( | float_complex | c | ) |
References c.
int main | ( | int | argc, |
char ** | argv | ||
) |
References madness::cpu_frequency(), e(), madness::error(), madness::WorldGopInterface::fence(), madness::finalize(), madness::BaseTensor::get_instance_count(), madness::World::gop, madness::initialize(), MADNESS_CHECK, madness::print(), madness::print_stats(), PROFILE_BLOCK, madness::World::rank(), madness::GenericConvolution1D< Q, opT >::rnlp(), madness::GaussianConvolution1D< Q >::rnlp(), madness::World::size(), smalltest, madness::startup(), and test_coulomb().
References madness::apply_1d_realspace_push(), e(), madness::Function< T, NDIM >::eval(), madness::f, madness::WorldGopInterface::fence(), madness::FunctionFactory< T, NDIM >::functor(), madness::World::gop, L, lo, NDIM, ok(), op(), PI, madness::plot_line(), pow(), madness::print(), 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::Function< T, NDIM >::sum_down(), and madness::Function< T, NDIM >::trace().
References std::abs(), CHECK, e(), madness::f, madness::WorldGopInterface::fence(), madness::FunctionFactory< T, NDIM >::functor(), madness::World::gop, NDIM, norm(), ok(), PI, pow(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_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(), T(), and thresh.
test the convergence of the MRA representation with respect to k and n
References std::abs(), madness::f, madness::WorldGopInterface::fence(), madness::FunctionFactory< T, NDIM >::functor(), madness::World::gop, madness::FunctionFactory< T, NDIM >::initial_level(), k, madness::FunctionFactory< T, NDIM >::k(), madness::kmax, NDIM, madness::FunctionFactory< T, NDIM >::norefine(), ok(), PI, pow(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), and smalltest.
int test_coulomb | ( | World & | world | ) |
References madness::apply_only(), CHECK, madness::CoulombOperator(), e(), END_TIMER, madness::Function< T, NDIM >::err(), madness::f, madness::FunctionFactory< T, NDIM >::functor(), madness::FunctionFactory< T, NDIM >::initial_level(), k, norm(), madness::Function< T, NDIM >::norm2(), ok(), op(), PI, pow(), madness::print(), madness::World::rank(), madness::Function< T, NDIM >::reconstruct(), madness::FunctionDefaults< NDIM >::set_apply_randomize(), 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(), START_TIMER, thresh, madness::FunctionFactory< T, NDIM >::thresh(), and madness::Function< T, NDIM >::verify_tree().
Referenced by main().
References axis, CHECK, END_TIMER, madness::Function< T, NDIM >::err(), madness::f, madness::WorldGopInterface::fence(), madness::FunctionFactory< T, NDIM >::functor(), madness::World::gop, NDIM, ok(), PI, pow(), madness::print(), 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(), START_TIMER, and thresh.
References CHECK, madness::archive::BaseParallelArchive< Archive >::close(), e(), madness::f, madness::WorldGopInterface::fence(), madness::FunctionFactory< T, NDIM >::functor(), madness::g, madness::World::gop, NDIM, madness::norm2(), ok(), PI, pow(), madness::print(), madness::World::rank(), madness::archive::BaseParallelArchive< Archive >::remove(), 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(), and madness::World::size().
References a, b, c, CHECK, madness::Function< T, NDIM >::clear(), madness::compress(), madness::default_random_generator, e(), madness::Function< T, NDIM >::err(), errsq(), madness::f, f1, f2, f3, madness::WorldGopInterface::fence(), madness::FunctionFactory< T, NDIM >::functor(), madness::World::gop, madness::mul(), NDIM, madness::norm2(), ok(), p(), PI, pow(), madness::print(), madness::World::rank(), madness::refine_to_common_level(), madness::Function< T, NDIM >::scale(), madness::FunctionDefaults< NDIM >::set_autorefine(), 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::Random::setstate(), madness::square(), T(), thresh, madness::unary_op(), and madness::Function< T, NDIM >::verify_tree().
References madness::apply(), CHECK, END_TIMER, madness::Function< T, NDIM >::err(), madness::f, madness::FunctionFactory< T, NDIM >::functor(), L, lo, NDIM, madness::Function< T, NDIM >::norm2(), ok(), op(), PI, pow(), madness::print(), 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(), START_TIMER, T(), madness::test_rnlp(), thresh, and madness::Function< T, NDIM >::verify_tree().
this essentially tests the infinity norm
References std::abs(), CHECK, e(), madness::f, madness::WorldGopInterface::fence(), madness::FunctionFactory< T, NDIM >::functor(), madness::World::gop, h(), L, NDIM, ok(), PI, madness::plot_line(), madness::plotdx(), pow(), madness::print(), 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::World::size(), T(), and thresh.
int test_qm | ( | World & | world | ) |
References a, madness::apply_1d_realspace_push(), c, CHECK, ctarget, e(), madness::f, madness::WorldGopInterface::fence(), madness::FunctionDefaults< NDIM >::get_cell_width(), madness::World::gop, k, L, norm(), ok(), PI, madness::print(), psi(), madness::qm_1d_free_particle_propagator(), 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::Function< T, NDIM >::sum_down(), tcrit, thresh, madness::Function< T, NDIM >::truncate(), tstep, and v.
const double PI = 3.1415926535897932384 |
Referenced by QMtest::operator()(), RandomGaussian(), test_apply_push_1d(), test_basic(), test_conv(), test_coulomb(), test_diff(), test_io(), test_math(), test_op(), test_plot(), and test_qm().
bool smalltest = false |
Referenced by main(), and test_conv().
double sss |
double ttt |