testspectralprop.cc File Reference

#include <madness/mra/mra.h>
#include <iostream>
#include <vector>
#include "spectralprop.h"
#include <madness/mra/qmprop.h>
#include <madness/mra/operator.h>
#include <madness/constants.h>

Include dependency graph for testspectralprop.cc:

Classes
class	Fred
	Wrapper around vector demonstrating interface necessary. More...
class	PsiExact
class	Vnuclear

Namespaces
namespace	madness
	Namespace for all elements and tools of MADNESS.

Typedefs
typedef Convolution1D< double_complex >	complex_operatorT
typedef std::shared_ptr< complex_operatorT >	pcomplex_operatorT

Functions
complex_function_1d	APPLY (complex_operatorT *q1d, const complex_function_1d &psi)
complex_function_1d	applyexpLt (double dt, const complex_function_1d &u)
complex_function_1d	applyN (double t, const complex_function_1d &u)
double	atom_position (double current_time)
double	madness::distance (const Fred &a, const Fred &b)
double	madness::distance (madness::Function< std::complex< double >, 1ul > &a, madness::Function< std::complex< double >, 1ul > &b)
double	exact (double t, double u0)
Fred	expL (double dt, const Fred &f)
double	expL_double (double dt, double u)
template<typename T>
std::pair< bool, T >	find_fuzzy (double t, const std::vector< std::pair< double, T > > &cache)
complex_operatorT *	G (World &world, double dt)
int	main (int argc, char **argv)
complex_operatorT *	MAKE_PROPAGATOR (World &world, double t)
Fred	N (double t, const Fred &f)
double	N_double (double t, const double u)
std::ostream &	operator<< (std::ostream &s, const Fred &f)
void	print_info (World &world, double current_time, const complex_function_1d &psi, int step)
void	test0 (World &world)
void	test0GaussLobatto (World &world)
void	test1 (World &world)
void	test2 (World &world)
real_function_1d	vnuc (World &world, double t)

Variables
static double	c = 1.86*ctarget
static double	ctarget = 20.0
static const double	energy_exact = -6.188788775728796797594788
static const double	eshift = 0.0
static std::vector< std::pair< double, complex_operatorT * > >	G_cache
static const long	k = 12
static const double	L = 100.0
static double	tcrit = 2*constants::pi/(c*c)
static const double	thresh = 1e-8
static const double	velocity = 3.0
std::vector< std::pair< double, real_function_1d > >	vnuc_cache
static const double	x0 = -L + 10.0

Typedef Documentation

complex_operatorT

typedef Convolution1D<double_complex> complex_operatorT

pcomplex_operatorT

typedef std::shared_ptr<complex_operatorT> pcomplex_operatorT

Function Documentation

APPLY()

complex_function_1d APPLY	(	complex_operatorT *	q1d,
		const complex_function_1d &	psi )

References madness::apply_1d_realspace_push(), psi(), and madness::Function< T, NDIM >::sum_down().

Referenced by applyexpLt().

applyexpLt()

complex_function_1d applyexpLt	(	double	dt,
		const complex_function_1d &	u )

References APPLY(), madness::copy(), e(), G, madness::Function< T, NDIM >::truncate(), and u().

Referenced by test2().

applyN()

complex_function_1d applyN	(	double	t,
		const complex_function_1d &	u )

• conj(u)*u

References madness::Function< T, NDIM >::truncate(), u(), and vnuc().

Referenced by test2().

atom_position()

double atom_position

(

double

current_time

)

References current_time, velocity, and x0.

Referenced by PsiExact::PsiExact(), and Vnuclear::Vnuclear().

exact()

double exact	(	double	t,
		double	u0 )

expL()

Fred expL	(	double	dt,
		const Fred &	f )

References f, and Fred::set().

Referenced by madness::SpectralPropagator::solve(), madness::SpectralPropagator::step(), madness::SpectralPropagatorGaussLobatto::step(), and test1().

expL_double()

double expL_double	(	double	dt,
		double	u )

References u().

Referenced by test0(), and test0GaussLobatto().

find_fuzzy()

template<typename T>

std::pair< bool, T > find_fuzzy	(	double	t,
		const std::vector< std::pair< double, T > > &	cache )

References madness::cache, and e().

Referenced by G(), and vnuc().

G()

complex_operatorT * G	(	World &	world,
		double	dt )

References find_fuzzy(), G_cache, MAKE_PROPAGATOR, and p().

main()

int main	(	int	argc,
		char **	argv )

References SafeMPI::COMM_WORLD, madness::finalize(), madness::initialize(), madness::print(), madness::startup(), test0(), test0GaussLobatto(), test1(), and test2().

MAKE_PROPAGATOR()

complex_operatorT * MAKE_PROPAGATOR	(	World &	world,
		double	t )

References c, k, L, and madness::qm_1d_free_particle_propagator().

N()

Fred N	(	double	t,
		const Fred &	f )

References f, and Fred::set().

N_double()

double N_double	(	double	t,
		const double	u )

References u().

Referenced by test0(), and test0GaussLobatto().

operator<<()

std::ostream & operator<<	(	std::ostream &	s,
		const Fred &	f )

References f.

print_info()

void print_info	(	World &	world,
		double	current_time,
		const complex_function_1d &	psi,
		int	step )

References atom_position(), current_time, D, madness::free_space_derivative(), madness::inner(), norm(), potn(), psi(), madness::World::rank(), and vnuc().

Referenced by test2().

test0()

void test0

(

World &

world

)

References exact, expL_double(), N_double(), P, madness::print(), madness::World::rank(), and u().

Referenced by main().

test0GaussLobatto()

void test0GaussLobatto

(

World &

world

)

References e(), exact, expL_double(), N_double(), P, madness::print(), madness::World::rank(), and u().

Referenced by main().

test1()

void test1

(

World &

world

)

References exact, expL(), Fred::get(), N, P, madness::print(), madness::World::rank(), and u().

Referenced by madness::F12Potentials::F12Potentials(), main(), and madness::CCPotentials::test().

test2()

void test2

(

World &

world

)

References applyexpLt(), applyN(), madness::WorldGopInterface::broadcast(), madness::copy(), energy_exact, madness::FunctionFactory< T, NDIM >::functor(), madness::World::gop, madness::inner(), k, L, P, madness::print(), print_info(), psi(), psi0(), madness::World::rank(), 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_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), tcrit, thresh, tstep, velocity, vnuc_cache, and x0.

Referenced by madness::F12Potentials::F12Potentials(), main(), and madness::CCPotentials::test().

vnuc()

real_function_1d vnuc	(	World &	world,
		double	t )

References find_fuzzy(), vnuc(), and vnuc_cache.

Referenced by apply_V(), applyN(), madness::DFT< T, NDIM >::calculate_tot_pe_sp(), compute_energy(), madness::SCF::do_plots(), MiniDFT::doit(), initial_guess(), madness::SCF::initial_guess_ao_eigenvectors(), madness::SCF::initial_guess_from_nwchem(), madness::SCF::initial_load_bal(), madness::SCF::loadbal(), main(), print_info(), madness::SCF::solve(), madness::SCF::solve_virtuals(), test_he_potential(), test_hf_be(), test_hf_he(), and vnuc().

Variable Documentation

c

double c = 1.86*ctarget

static

ctarget

double ctarget = 20.0

static

energy_exact

const double energy_exact = -6.188788775728796797594788

static

Referenced by PsiExact::operator()().

eshift

const double eshift = 0.0

static

Referenced by PsiExact::operator()(), and Vnuclear::operator()().

G_cache

std::vector< std::pair<double, complex_operatorT*> > G_cache

static

Referenced by G().

k

const long k = 12

static

L

const double L = 100.0

static

tcrit

double tcrit = 2*constants::pi/(c*c)

static

thresh

const double thresh = 1e-8

static

velocity

const double velocity = 3.0

static

Referenced by PsiExact::operator()().

vnuc_cache

std::vector< std::pair<double, real_function_1d> > vnuc_cache

Referenced by test2(), and vnuc().

x0

const double x0 = -L + 10.0

static