test_function_hdf5.cpp File Reference

#include "../GroundState.hpp"
#include "../solvers/function_hdf5_io.hpp"
#include <madness/chem/molecule.h>
#include <nlohmann/json.hpp>
#include <madness/misc/info.h>
#include <madness/mra/mra.h>
#include <algorithm>
#include <cmath>
#include <cstdio>
#include <filesystem>
#include <fstream>
#include <string>
#include <utility>
#include <vector>

Include dependency graph for test_function_hdf5.cpp:

Classes
struct	PathResult
struct	RunResult

Functions
int	main (int argc, char **argv)
static void	print_block (const RunResult &r)
static RunResult	run_one (World &world, long k, double thresh, double L)
static bool	run_real_mo (World &world, const std::string &archive_path)
static long long	sum_sizes (const std::string &stem)
static double	testfn (const Vector< double, D > &r)

Variables
static const double	BOXL = 100.0
static const std::size_t	D = 3
static const int	GZ_LEVEL = 1
static const std::vector< std::pair< long, double > >	SWEEP

Function Documentation

main()

int main	(	int	argc,
		char **	argv
	)

References BOXL, madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), madness::commandlineparser::key_exists(), ok(), print_block(), madness::World::rank(), run_one(), run_real_mo(), madness::World::size(), madness::startup(), SWEEP, and madness::commandlineparser::value_raw().

print_block()

static void print_block ( const RunResult &  r )

static

References RunResult::archive, RunResult::archive_gz, PathResult::bytes, PathResult::err, GZ_LEVEL, RunResult::k, RunResult::legacy, madness::name(), RunResult::norm_ref, p(), RunResult::structured, and RunResult::thresh.

Referenced by main().

run_one()

static RunResult run_one ( World &  world, long  k, double  thresh, double  L  )

static

References e(), madness::FunctionFactory< T, NDIM >::f(), madness::f, GZ_LEVEL, k, L, madness::norm2(), ok(), madness::save(), 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::World::size(), sum_sizes(), testfn(), thresh, and madness::wall_time().

Referenced by main().

run_real_mo()

static bool run_real_mo ( World &  world, const std::string &  archive_path  )

static

References e(), madness::Molecule::from_json(), molecule, madness::name(), madness::norm2(), ok(), madness::World::rank(), madness::save(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::World::size(), sum_sizes(), and madness::wall_time().

Referenced by main().

sum_sizes()

static long long sum_sizes ( const std::string &  stem )

static

References e(), and madness::name().

Referenced by run_one(), and run_real_mo().

testfn()

static double testfn ( const Vector< double, D > &  r )

static

References madness::r2().

Referenced by run_one().

Variable Documentation

BOXL

const double BOXL = 100.0

static

Referenced by main().

D

const std::size_t D = 3

static

GZ_LEVEL

const int GZ_LEVEL = 1

static

Referenced by print_block(), and run_one().

SWEEP

const std::vector<std::pair<long, double> > SWEEP

static

Initial value:

= {
    {6, 1e-4}, {8, 1e-6}, {10, 1e-8}}

Referenced by main().