tdse4.cc File Reference

Evolves the hydrogen molecular ion in 4D ... 3 electron + 1 nuclear degree of freedom. More...

#include <madness/mra/mra.h>
#include <madness/mra/funcimpl.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 tdse4.cc:

Classes
struct	InputParameters

Typedefs
typedef Vector< double, 4 >	coordT
typedef std::shared_ptr < FunctionFunctorInterface < double, 4 > >	functorT
typedef Function< double, 4 >	functionT
typedef FunctionFactory < double, 4 >	factoryT
typedef SeparatedConvolution < double, 4 >	operatorT
typedef std::shared_ptr < FunctionFunctorInterface < double_complex, 4 > >	complex_functorT
typedef Function < double_complex, 4 >	complex_functionT
typedef FunctionFactory < double_complex, 4 >	complex_factoryT
typedef Convolution1D < double_complex >	complex_operatorT
typedef std::shared_ptr < WorldDCPmapInterface< Key< 4 > > >	pmapT

Functions
double	real (double a)
std::ostream &	operator<< (std::ostream &s, const InputParameters &p)
double	xdipole (const coordT &r)
double	ydipole (const coordT &r)
double	zdipole (const coordT &r)
double	bond_length (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, 4 > &psi, const functionT &pote, const functionT &potn, const functionT &potf)
double	fred (const coordT &r)
double	delsqfred (const coordT &r)
void	testbsh (World &world)
void	converge (World &world, functionT &potn, functionT &pote, functionT &pot, functionT &psi, double &eps)
complex_functionT	APPLY (const complex_operatorT *Ge, const complex_operatorT *Gn, const complex_functionT &psi)
complex_functionT	trotter (World &world, const complex_functionT &expV, const complex_operatorT *Ge, const complex_operatorT *Gn, 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 &pote, const functionT &potn, const functionT &potf, const functionT &x, const functionT &y, const functionT &z, const functionT &R, 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	loadbal (World &world, functionT &pote, functionT &potn, functionT &pot, functionT &vt, complex_functionT &psi, complex_functionT &psi0, functionT &x, functionT &y, functionT &z, functionT &R)
template<typename T >
void	initial_loadbal (World &world, functionT &pote, functionT &potn, functionT &pot, Function< T, 4 > &psi)
void	propagate (World &world, functionT &pote, functionT &potn, functionT &pot, int step0)
void	doit (World &world)
int	main (int argc, char **argv)

Variables
InputParameters	param

Detailed Description

Evolves the hydrogen molecular ion in 4D ... 3 electron + 1 nuclear degree of freedom.

Typedef Documentation

typedef FunctionFactory<double_complex,4> complex_factoryT

typedef Function<double_complex,4> complex_functionT

typedef std::shared_ptr< FunctionFunctorInterface<double_complex,4> > complex_functorT

typedef Convolution1D<double_complex> complex_operatorT

typedef Vector<double,4> coordT

typedef FunctionFactory<double,4> factoryT

typedef Function<double,4> functionT

typedef std::shared_ptr< FunctionFunctorInterface<double,4> > functorT

typedef SeparatedConvolution<double,4> operatorT

typedef std::shared_ptr< WorldDCPmapInterface< Key<4> > > pmapT

Function Documentation

complex_functionT APPLY	(	const complex_operatorT *	Ge,
		const complex_operatorT *	Gn,
		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().

double bond_length

(

const coordT &

r

)

Referenced by propagate().

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

References madness::apply(), InputParameters::cut, energy(), 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, and madness::wall_time().

Referenced by doit().

double delsqfred

(

const coordT &

r

)

References mpfr::exp().

Referenced by testbsh().

void doit

(

World &

world

)

References madness::WorldGopInterface::broadcast(), madness::WorldGopInterface::broadcast_serializable(), converge(), energy(), madness::error(), madness::WorldGopInterface::fence(), madness::World::gop, guess(), initial_loadbal(), InputParameters::k, InputParameters::L, madness::Function< T, NDIM >::norm2(), madness::print(), propagate(), psi(), 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_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(), InputParameters::thresh, madness::Function< T, NDIM >::truncate(), madness::wall_time(), wave_function_exists(), and wave_function_store().

Referenced by main().

template<typename T >

double energy	(	World &	world,
		const Function< T, 4 > &	psi,
		const functionT &	pote,
		const functionT &	potn,
		const functionT &	potf
	)

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

Referenced by converge(), doit(), and print_stats().

double fred

(

const coordT &

r

)

References mpfr::exp().

Referenced by madness::WorldProfile::clear(), madness::FutureImpl< bool >::register_callback(), madness::WorldProfile::register_id(), madness::FutureImpl< bool >::set(), madness::Future< bool >::set(), Test7(), testbsh(), and madness::WorldAmInterface::WorldAmInterface().

template<typename T >

void initial_loadbal	(	World &	world,
		functionT &	pote,
		functionT &	potn,
		functionT &	pot,
		Function< T, 4 > &	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 doit(), and propagate().

double laser

(

double

t

)

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

Referenced by print_stats(), and propagate().

void loadbal	(	World &	world,
		functionT &	pote,
		functionT &	potn,
		functionT &	pot,
		functionT &	vt,
		complex_functionT &	psi,
		complex_functionT &	psi0,
		functionT &	x,
		functionT &	y,
		functionT &	z,
		functionT &	R
	)

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().

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 energy().

double myreal

(

const double_complex &

t

)

References madness::real(), and 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 print_stats	(	World &	world,
		int	step,
		double	t,
		const functionT &	pote,
		const functionT &	potn,
		const functionT &	potf,
		const functionT &	x,
		const functionT &	y,
		const functionT &	z,
		const functionT &	R,
		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,
		functionT &	pote,
		functionT &	potn,
		functionT &	pot,
		int	step0
	)

References bond_length(), madness::WorldGopInterface::broadcast(), c, InputParameters::cut, expV(), madness::WorldGopInterface::fence(), madness::World::gop, initial_loadbal(), InputParameters::k, InputParameters::L, laser(), loadbal(), make_exp(), madness::Function< T, NDIM >::max_depth(), InputParameters::ndump, InputParameters::nloadbal, InputParameters::nprint, madness::constants::pi, 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, trotter(), madness::Function< T, NDIM >::truncate(), InputParameters::tScale, madness::wall_time(), wave_function_load(), wave_function_store(), xdipole(), ydipole(), and zdipole().

Referenced by doit().

double real

(

double

a

)

References a().

void testbsh

(

World &

world

)

References madness::apply(), delsqfred(), fred(), madness::FunctionDefaults< NDIM >::get_thresh(), mu, madness::norm2(), op(), madness::print(), test(), and madness::Function< T, NDIM >::truncate().

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

References madness::LoadBalanceDeux< NDIM >::add_tree(), madness::APPLY(), madness::copy(), madness::FunctionDefaults< NDIM >::get_pmap(), madness::LoadBalanceDeux< NDIM >::load_balance(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_pmap(), 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, and prefix.

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

const char* wave_function_large_plot_filename

(

int

step

)

References InputParameters::prefix.

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.

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

References InputParameters::nio, 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 propagate().

double zdipole

(

const coordT &

r

)

Referenced by propagate().

Variable Documentation

InputParameters param