tdse.confused.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 <madness/mra/lbdeux.h>

Include dependency graph for tdse.confused.cc:

Classes
struct	InputParameters
struct	lbcost< T, NDIM >
class	LevelPmap
struct	unaryexp< T, NDIM >
struct	unaryexp< double_complex, NDIM >

Typedefs
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 SeparatedConvolution< double_complex, 3 >	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

Functions
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)
void	converge (World &world, functionT &potn, functionT &psi, double &eps)
static double	d_smoothed_potential (double r)
void	doit (World &world)
void	doplot (World &world, int step, const complex_functionT &psi, double Lplot, long numpt, const char *fname)
static double	dVdx (const coordT &r)
static double	dVdy (const coordT &r)
static double	dVdz (const coordT &r)
template<typename T >
double	energy (World &world, const Function< T, 3 > &psi, const functionT &potn)
static double	guess (const coordT &r)
double	laser (double t)
void	line_plot (World &world, int step, complex_functionT &psi)
void	loadbal (World &world, functionT &potn, functionT &vt, functionT &dpotn_dx, functionT &dpotn_dy, functionT &dpotn_dz, functionT &dpotn_dx_sq, functionT &dpotn_dy_sq, complex_functionT &psi, complex_functionT &psi0, functionT &x, functionT &y, functionT &z)
int	main (int argc, char **argv)
complex_functionT	make_exp (double t, const functionT &v)
double	myreal (const double_complex &t)
double	myreal (double t)
ostream &	operator<< (ostream &s, const InputParameters &p)
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)
void	print_stats_header (World &world)
void	propagate (World &world, int step0)
static double	smoothed_potential (double r)
complex_functionT	trotter (World &world, const complex_functionT &expV, const complex_operatorT &G, const complex_functionT &psi0)
static double	V (const coordT &r)
bool	wave_function_exists (World &world, int step)
const char *	wave_function_filename (int step)
const char *	wave_function_large_plot_filename (int step)
complex_functionT	wave_function_load (World &world, int step)
const char *	wave_function_small_plot_filename (int step)
void	wave_function_store (World &world, int step, const complex_functionT &psi)
double	xdipole (const coordT &r)
double	ydipole (const coordT &r)
double	zdipole (const coordT &r)

Variables
InputParameters	param
static double	zero_field_time

Detailed Description

Evolves the hydrogen atom in imaginary and also real time.

Typedef Documentation

complex_factoryT

typedef FunctionFactory<double_complex,3> complex_factoryT

complex_functionT

typedef Function<double_complex,3> complex_functionT

complex_functorT

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

complex_operatorT

typedef SeparatedConvolution<double_complex,3> complex_operatorT

coordT

typedef Vector<double,3> coordT

factoryT

typedef FunctionFactory<double,3> factoryT

functionT

typedef Function<double,3> functionT

functorT

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

operatorT

typedef SeparatedConvolution<double,3> operatorT

pmapT

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

Function Documentation

chin_chen()

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(), param, psi0(), madness::World::rank(), InputParameters::thresh, madness::Function< T, NDIM >::truncate(), madness::wall_time(), and madness::Function< T, NDIM >::world().

Referenced by propagate().

converge()

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

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

Referenced by doit().

d_smoothed_potential()

static double d_smoothed_potential ( double  r )

static

References e(), and madness::r2().

Referenced by dVdx(), dVdy(), and dVdz().

doit()

void doit

(

World &

world

)

References madness::LoadBalanceDeux< NDIM >::add_tree(), madness::WorldGopInterface::broadcast(), madness::WorldGopInterface::broadcast_serializable(), converge(), madness::copy(), energy(), madness::error(), madness::WorldGopInterface::fence(), madness::World::gop, guess(), InputParameters::k, InputParameters::L, madness::LoadBalanceDeux< NDIM >::load_balance(), param, potn(), madness::print(), propagate(), psi(), madness::World::rank(), InputParameters::read(), InputParameters::safety, 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(), InputParameters::thresh, V(), madness::wall_time(), wave_function_exists(), and wave_function_store().

Referenced by main().

doplot()

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

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

Referenced by propagate().

dVdx()

static double dVdx ( const coordT &  r )

static

References InputParameters::cut, d_smoothed_potential(), InputParameters::natom, param, InputParameters::R, madness::sum(), and InputParameters::Z.

Referenced by propagate().

dVdy()

static double dVdy ( const coordT &  r )

static

References InputParameters::cut, d_smoothed_potential(), InputParameters::natom, param, InputParameters::R, madness::sum(), and InputParameters::Z.

Referenced by propagate().

dVdz()

static double dVdz ( const coordT &  r )

static

References InputParameters::cut, d_smoothed_potential(), InputParameters::natom, param, InputParameters::R, madness::sum(), and InputParameters::Z.

Referenced by propagate().

energy()

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(), diff(), madness::WorldGopInterface::fence(), madness::World::gop, madness::inner(), myreal(), potn(), psi(), and T().

Referenced by doit(), and print_stats().

guess()

static double guess ( const coordT &  r )

static

References InputParameters::cut, InputParameters::natom, param, InputParameters::R, madness::sum(), and InputParameters::Z.

Referenced by doit().

laser()

double laser

(

double

t

)

References InputParameters::F, InputParameters::ncycle, InputParameters::omega, param, and madness::constants::pi.

Referenced by print_stats(), and propagate().

line_plot()

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

References madness::f, madness::WorldGopInterface::fence(), madness::World::gop, InputParameters::Llarge, param, psi(), madness::World::rank(), madness::World::size(), madness::WorldGopInterface::sum(), v, and wave_function_filename().

Referenced by propagate().

loadbal()

void loadbal	(	World &	world,
		functionT &	potn,
		functionT &	vt,
		functionT &	dpotn_dx,
		functionT &	dpotn_dy,
		functionT &	dpotn_dz,
		functionT &	dpotn_dx_sq,
		functionT &	dpotn_dy_sq,
		complex_functionT &	psi,
		complex_functionT &	psi0,
		functionT &	x,
		functionT &	y,
		functionT &	z
	)

References madness::LoadBalanceDeux< NDIM >::add_tree(), madness::copy(), madness::WorldGopInterface::fence(), madness::World::gop, madness::LoadBalanceDeux< NDIM >::load_balance(), potn(), madness::print(), psi(), psi0(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_pmap(), and madness::World::size().

Referenced by propagate().

main()

int main	(	int	argc,
		char **	argv
	)

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

make_exp()

complex_functionT make_exp	(	double	t,
		const functionT &	v
	)

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

myreal() [1/2]

double myreal

(

const double_complex &

t

)

References madness::real().

myreal() [2/2]

double myreal

(

double

t

)

Referenced by energy().

operator<<()

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

References p().

print_stats()

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 std::abs(), energy(), madness::inner(), laser(), madness::detail::norm(), psi(), psi0(), madness::World::rank(), madness::real(), v, and madness::wall_time().

print_stats_header()

void print_stats_header

(

World &

world

)

References madness::World::rank().

Referenced by propagate().

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(), ctarget, InputParameters::cut, doplot(), dVdx(), dVdy(), dVdz(), expV(), madness::WorldGopInterface::fence(), madness::Function< T, NDIM >::gaxpy(), madness::World::gop, InputParameters::k, InputParameters::L, laser(), line_plot(), InputParameters::Llarge, loadbal(), InputParameters::Lsmall, madness::make_exp(), InputParameters::ndump, InputParameters::nloadbal, InputParameters::nplot, InputParameters::nprint, param, madness::constants::pi, potn(), madness::print(), madness::print_stats(), print_stats_header(), psi(), psi0(), madness::World::rank(), InputParameters::target_time, tcrit, trotter(), InputParameters::tScale, V(), madness::wall_time(), wave_function_large_plot_filename(), wave_function_load(), wave_function_small_plot_filename(), wave_function_store(), xdipole(), ydipole(), zdipole(), and zero_field_time.

Referenced by doit().

smoothed_potential()

static double smoothed_potential ( double  r )

static

References e(), and madness::r2().

trotter()

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

References madness::apply(), expV(), param, madness::print(), psi0(), madness::World::rank(), madness::Function< T, NDIM >::size(), InputParameters::thresh, and madness::Function< T, NDIM >::truncate().

Referenced by propagate().

V()

static double V ( const coordT &  r )

static

References InputParameters::cut, InputParameters::natom, param, InputParameters::R, madness::smoothed_potential(), madness::sum(), and InputParameters::Z.

Referenced by doit(), and propagate().

wave_function_exists()

bool wave_function_exists	(	World &	world,
		int	step
	)

References wave_function_filename().

Referenced by doit().

wave_function_filename()

const char* wave_function_filename

(

int

step

)

References param, and InputParameters::prefix.

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

wave_function_large_plot_filename()

const char* wave_function_large_plot_filename

(

int

step

)

References param, and InputParameters::prefix.

Referenced by propagate().

wave_function_load()

complex_functionT wave_function_load	(	World &	world,
		int	step
	)

References psi(), and wave_function_filename().

Referenced by propagate().

wave_function_small_plot_filename()

const char* wave_function_small_plot_filename

(

int

step

)

References param, and InputParameters::prefix.

Referenced by propagate().

wave_function_store()

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

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

Referenced by doit(), and propagate().

xdipole()

double xdipole

(

const coordT &

r

)

Referenced by propagate().

ydipole()

double ydipole

(

const coordT &

r

)

Referenced by propagate().

zdipole()

double zdipole

(

const coordT &

r

)

Referenced by propagate().

Variable Documentation

param

InputParameters param

Referenced by chin_chen(), converge(), doit(), dVdx(), dVdy(), dVdz(), guess(), laser(), line_plot(), propagate(), trotter(), V(), wave_function_filename(), wave_function_large_plot_filename(), wave_function_small_plot_filename(), and wave_function_store().

zero_field_time

double zero_field_time

static

Referenced by propagate().