apps/tdse/tdse.cc File Reference

Evolves the hydrogen atom in imaginary and also real time. More...

#include <madness/mra/mra.h>
#include <madness/mra/qmprop.h>
#include <madness/mra/operator.h>
#include <madness/constants.h>
#include <madness/tensor/vmath.h>
#include <complex>
#include <madness/mra/funcimpl.h>
#include <madness/mra/lbdeux.h>

Include dependency graph for apps/tdse/tdse.cc:

Classes
struct	InputParameters

Macros
#define	MAKE_PROPAGATOR(world, t)

Typedefs
typedef Vector< double, 3 >	coordT
typedef std::shared_ptr < FunctionFunctorInterface < double, 3 > >	functorT
typedef Function< double, 3 >	functionT
typedef FunctionFactory < double, 3 >	factoryT
typedef SeparatedConvolution < double, 3 >	operatorT
typedef std::shared_ptr < FunctionFunctorInterface < double_complex, 3 > >	complex_functorT
typedef Function < double_complex, 3 >	complex_functionT
typedef FunctionFactory < double_complex, 3 >	complex_factoryT
typedef std::shared_ptr < WorldDCPmapInterface< Key< 3 > > >	pmapT
typedef Convolution1D < double_complex >	complex_operatorT

Functions
std::ostream &	operator<< (std::ostream &s, const InputParameters &p)
complex_functionT	APPLY (const complex_operatorT *q1d, const complex_functionT &psi)
double	xdipole (const coordT &r)
double	ydipole (const coordT &r)
double	zdipole (const coordT &r)
double	laser (double t)
double	myreal (double t)
double	myreal (const double_complex &t)
template<typename T >
double	energy (World &world, const Function< T, 3 > &psi, const functionT &potn)
void	converge (World &world, functionT &potn, functionT &psi, double &eps)
void	converge2s (World &world, functionT &potn, functionT &psi, double &eps)
complex_functionT	chin_chen (const complex_functionT &expV_0, const complex_functionT &expV_tilde, const complex_functionT &expV_1, const complex_operatorT *G, const complex_functionT &psi0)
complex_functionT	trotter (World &world, const complex_functionT &expV, const complex_operatorT *G, const complex_functionT &psi0)
complex_functionT	make_exp (double t, const functionT &v)
void	print_stats_header (World &world)
void	print_stats (World &world, int step, double t, const functionT &v, const functionT &x, const functionT &y, const functionT &z, const functionT &dV_dz, const complex_functionT &psi0, const complex_functionT &psi)
const char *	wave_function_filename (int step)
const char *	wave_function_small_plot_filename (int step)
const char *	wave_function_large_plot_filename (int step)
complex_functionT	wave_function_load (World &world, int step)
void	wave_function_store (World &world, int step, const complex_functionT &psi)
bool	wave_function_exists (World &world, int step)
void	doplot (World &world, int step, const complex_functionT &psi, double Lplot, long numpt, const char *fname)
void	line_plot (World &world, int step, complex_functionT &psi)
void	preloadbal (World &world, functionT &potn, complex_functionT &psi)
void	loadbal (World &world, functionT &potn, complex_functionT &psi)
void	propagate (World &world, int step0)
void	doit (World &world)
int	main (int argc, char **argv)

Variables
InputParameters	param

Detailed Description

Evolves the hydrogen atom in imaginary and also real time.

Macro Definition Documentation

#define MAKE_PROPAGATOR	(		world,
			t
	)

Typedef Documentation

typedef FunctionFactory<double_complex,3> complex_factoryT

typedef Function<double_complex,3> complex_functionT

typedef std::shared_ptr< FunctionFunctorInterface<double_complex,3> > complex_functorT

typedef Convolution1D<double_complex> complex_operatorT

typedef Vector<double,3> coordT

typedef FunctionFactory<double,3> factoryT

typedef Function<double,3> functionT

typedef std::shared_ptr< FunctionFunctorInterface<double,3> > functorT

typedef SeparatedConvolution<double,3> operatorT

typedef std::shared_ptr< WorldDCPmapInterface< Key<3> > > pmapT

Function Documentation

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

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

complex_functionT chin_chen	(	const complex_functionT &	expV_0,
		const complex_functionT &	expV_tilde,
		const complex_functionT &	expV_1,
		const complex_operatorT *	G,
		const complex_functionT &	psi0
	)

References madness::APPLY(), InputParameters::thresh, madness::Function< T, NDIM >::truncate(), and madness::wall_time().

Referenced by propagate().

void converge	(	World &	world,
		functionT &	potn,
		functionT &	psi,
		double &	eps
	)

References madness::apply(), InputParameters::cut, madness::inner(), max, madness::norm(), madness::Function< T, NDIM >::norm2(), op(), madness::print(), psi(), madness::World::rank(), madness::Function< T, NDIM >::scale(), sqrt(), InputParameters::thresh, madness::Function< T, NDIM >::truncate(), and madness::wall_time().

Referenced by doit().

void converge2s	(	World &	world,
		functionT &	potn,
		functionT &	psi,
		double &	eps
	)

References madness::apply(), InputParameters::cut, madness::inner(), max, madness::norm(), madness::Function< T, NDIM >::norm2(), op(), madness::print(), psi(), madness::World::rank(), madness::Function< T, NDIM >::scale(), sqrt(), InputParameters::thresh, madness::Function< T, NDIM >::truncate(), and madness::wall_time().

void doit

(

World &

world

)

References madness::LoadBalanceDeux< NDIM >::add_tree(), madness::apply(), madness::WorldGopInterface::broadcast(), madness::WorldGopInterface::broadcast_serializable(), madness::Function< T, NDIM >::clear(), converge(), madness::copy(), InputParameters::cut, energy(), madness::error(), madness::WorldGopInterface::fence(), madness::World::gop, madness::inner(), InputParameters::iState, InputParameters::k, InputParameters::L, madness::LoadBalanceDeux< NDIM >::load_balance(), max, myreal(), madness::norm(), madness::Function< T, NDIM >::norm2(), op(), madness::print(), propagate(), madness::World::rank(), InputParameters::read(), InputParameters::safety, madness::Function< T, NDIM >::scale(), madness::FunctionDefaults< NDIM >::set_apply_randomize(), 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_pmap(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), madness::FunctionDefaults< NDIM >::set_truncate_on_project(), sqrt(), InputParameters::thresh, madness::Function< T, NDIM >::truncate(), V(), madness::wall_time(), wave_function_exists(), wave_function_store(), ydipole(), and zdipole().

Referenced by main().

void doplot	(	World &	world,
		int	step,
		const complex_functionT &	psi,
		double	Lplot,
		long	numpt,
		const char *	fname
	)

References madness::print(), madness::World::rank(), and madness::wall_time().

Referenced by propagate().

template<typename T >

double energy	(	World &	world,
		const Function< T, 3 > &	psi,
		const functionT &	potn
	)

References madness::Function< T, NDIM >::clear(), madness::Function< T, NDIM >::compress(), madness::WorldGopInterface::fence(), madness::World::gop, madness::inner(), myreal(), madness::Function< T, NDIM >::reconstruct(), and std::tr1::T().

Referenced by doit(), and print_stats().

double laser

(

double

t

)

References InputParameters::F, InputParameters::ncycle, InputParameters::omega, madness::constants::pi, and mpfr::sin().

Referenced by print_stats(), and propagate().

void line_plot	(	World &	world,
		int	step,
		complex_functionT &	psi
	)

References madness::Function< T, NDIM >::eval(), madness::f, madness::WorldGopInterface::fence(), madness::World::gop, InputParameters::Llarge, madness::World::rank(), madness::Function< T, NDIM >::reconstruct(), madness::World::size(), madness::WorldGopInterface::sum(), and wave_function_filename().

Referenced by propagate().

void loadbal	(	World &	world,
		functionT &	potn,
		complex_functionT &	psi
	)

References madness::LoadBalanceDeux< NDIM >::add_tree(), madness::Function< T, NDIM >::broaden(), madness::WorldGopInterface::fence(), madness::World::gop, madness::LoadBalanceDeux< NDIM >::load_balance(), madness::print(), madness::World::rank(), madness::Function< T, NDIM >::reconstruct(), madness::FunctionDefaults< NDIM >::redistribute(), madness::World::size(), and madness::Function< T, NDIM >::truncate().

Referenced by propagate(), and test().

int main	(	int	argc,
		char **	argv
	)

References SafeMPI::COMM_WORLD, doit(), madness::error(), madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), madness::print(), madness::print_stats(), and madness::startup().

complex_functionT make_exp	(	double	t,
		const functionT &	v
	)

References expV(), make_exp(), madness::Function< T, NDIM >::reconstruct(), and madness::Function< T, NDIM >::unaryop().

double myreal

(

double

t

)

Referenced by doit(), and energy().

double myreal

(

const double_complex &

t

)

References madness::real().

std::ostream& operator<<	(	std::ostream &	s,
		const InputParameters &	p
	)

References InputParameters::cut, InputParameters::F, InputParameters::iState, InputParameters::k, InputParameters::L, InputParameters::Llarge, InputParameters::Lsmall, InputParameters::ncycle, InputParameters::ndump, InputParameters::nio, InputParameters::nloadbal, InputParameters::nplot, InputParameters::nprint, InputParameters::omega, InputParameters::prefix, InputParameters::R, InputParameters::thresh, InputParameters::tScale, and InputParameters::Z.

void preloadbal	(	World &	world,
		functionT &	potn,
		complex_functionT &	psi
	)

References madness::LoadBalanceDeux< NDIM >::add_tree(), madness::WorldGopInterface::fence(), madness::World::gop, madness::LoadBalanceDeux< NDIM >::load_balance(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::redistribute(), and madness::World::size().

Referenced by propagate().

void print_stats	(	World &	world,
		int	step,
		double	t,
		const functionT &	v,
		const functionT &	x,
		const functionT &	y,
		const functionT &	z,
		const functionT &	dV_dz,
		const complex_functionT &	psi0,
		const complex_functionT &	psi
	)

References energy(), madness::inner(), laser(), madness::norm(), madness::Function< T, NDIM >::norm2(), madness::World::rank(), madness::real(), and madness::wall_time().

void print_stats_header

(

World &

world

)

References madness::World::rank().

Referenced by propagate().

void propagate	(	World &	world,
		int	step0
	)

References madness::Function< T, NDIM >::add_scalar(), madness::WorldGopInterface::broadcast(), c, chin_chen(), madness::Function< T, NDIM >::clear(), madness::Function< T, NDIM >::compress(), madness::copy(), InputParameters::cut, doplot(), expV(), madness::WorldGopInterface::fence(), G, madness::Function< T, NDIM >::gaxpy(), madness::World::gop, InputParameters::k, InputParameters::L, laser(), line_plot(), InputParameters::Llarge, loadbal(), InputParameters::Lsmall, make_exp(), madness::Function< T, NDIM >::max_depth(), InputParameters::ndump, InputParameters::nloadbal, InputParameters::nplot, InputParameters::nprint, madness::constants::pi, preloadbal(), madness::print(), madness::print_stats(), print_stats_header(), psi(), madness::qm_1d_free_particle_propagator(), madness::World::rank(), madness::Function< T, NDIM >::size(), InputParameters::target_time, InputParameters::thresh, trotter(), madness::Function< T, NDIM >::truncate(), InputParameters::tScale, V(), madness::wall_time(), wave_function_large_plot_filename(), wave_function_load(), wave_function_small_plot_filename(), wave_function_store(), xdipole(), ydipole(), and zdipole().

Referenced by doit().

complex_functionT trotter	(	World &	world,
		const complex_functionT &	expV,
		const complex_operatorT *	G,
		const complex_functionT &	psi0
	)

References madness::APPLY(), madness::print(), madness::World::rank(), madness::Function< T, NDIM >::size(), InputParameters::thresh, and madness::Function< T, NDIM >::truncate().

Referenced by propagate().

bool wave_function_exists	(	World &	world,
		int	step
	)

References madness::archive::BaseParallelArchive< BinaryFstreamInputArchive >::exists(), and wave_function_filename().

Referenced by doit().

const char* wave_function_filename

(

int

step

)

References InputParameters::prefix.

Referenced by line_plot(), wave_function_exists(), wave_function_load(), and wave_function_store().

const char* wave_function_large_plot_filename

(

int

step

)

References InputParameters::prefix.

Referenced by propagate().

complex_functionT wave_function_load	(	World &	world,
		int	step
	)

References psi(), and wave_function_filename().

Referenced by propagate().

const char* wave_function_small_plot_filename

(

int

step

)

References InputParameters::prefix.

Referenced by propagate().

void wave_function_store	(	World &	world,
		int	step,
		const complex_functionT &	psi
	)

References InputParameters::nio, nIOProcessors, psi(), and wave_function_filename().

Referenced by doit(), and propagate().

double xdipole

(

const coordT &

r

)

Referenced by propagate().

double ydipole

(

const coordT &

r

)

Referenced by doit(), and propagate().

double zdipole

(

const coordT &

r

)

Referenced by doit(), and propagate().

Variable Documentation

InputParameters param