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
struct	lbcost< T, NDIM >
struct	unaryexp< T, NDIM >
struct	unaryexp< double_complex, NDIM >

Typedefs
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

Functions
complex_functionT	APPLY (const complex_operatorT *Ge, const complex_operatorT *Gn, const complex_functionT &psi)
double	bond_length (const coordT &r)
void	converge (World &world, functionT &potn, functionT &pote, functionT &pot, functionT &psi, double &eps)
double	delsqfred (const coordT &r)
void	doit (World &world)
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)
static double	guess (const coordT &r)
template<typename T>
void	initial_loadbal (World &world, functionT &pote, functionT &potn, functionT &pot, Function< T, 4 > &psi)
double	laser (double t)
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)
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)
std::ostream &	operator<< (std::ostream &s, const InputParameters &p)
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)
void	print_stats_header (World &world)
void	propagate (World &world, functionT &pote, functionT &potn, functionT &pot, int step0)
double	real (double a)
static double	smoothed_potential (double r)
void	testbsh (World &world)
complex_functionT	trotter (World &world, const complex_functionT &expV, const complex_operatorT *Ge, const complex_operatorT *Gn, const complex_functionT &psi0)
static double	Ve (const coordT &r)
static double	Vn (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 const double	R0 = 2.04
static const double	reduced_mass = 0.5*constants::proton_electron_mass_ratio
static const double	s0 = sqrtmu*R0
static const double	sqrtmu = sqrt(reduced_mass)
static const double	Z =1.0
static double	zero_field_time

Detailed Description

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

Typedef Documentation

complex_factoryT

typedef FunctionFactory<double_complex,4> complex_factoryT

complex_functionT

typedef Function<double_complex,4> complex_functionT

complex_functorT

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

complex_operatorT

typedef Convolution1D<double_complex> complex_operatorT

coordT

typedef Vector<double,4> coordT

factoryT

typedef FunctionFactory<double,4> factoryT

functionT

typedef Function<double,4> functionT

functorT

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

operatorT

typedef SeparatedConvolution<double,4> operatorT

pmapT

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

Function Documentation

APPLY()

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().

Referenced by trotter().

bond_length()

double bond_length

(

const coordT &

r

)

References R0, and sqrtmu.

Referenced by propagate().

converge()

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

References madness::apply(), madness::BSHOperator(), d, e(), energy, madness::inner(), norm(), madness::Function< T, NDIM >::norm2(), op(), param, potn(), madness::print(), psi(), madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::truncate(), and madness::wall_time().

Referenced by doit().

delsqfred()

double delsqfred

(

const coordT &

r

)

References a.

Referenced by testbsh().

doit()

void doit

(

World &

world

)

References madness::WorldGopInterface::broadcast(), madness::WorldGopInterface::broadcast_serializable(), converge(), energy, madness::error(), madness::FunctionFactory< T, NDIM >::f(), madness::WorldGopInterface::fence(), madness::FunctionDefaults< NDIM >::cell, madness::World::gop, guess(), guess(), initial_loadbal(), param, potn(), madness::print(), propagate(), psi(), madness::World::rank(), s0, 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(), madness::Function< T, NDIM >::truncate(), Ve(), Vn(), madness::wall_time(), wave_function_exists(), and wave_function_store().

Referenced by main().

energy()

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(), potn(), psi(), madness::World::rank(), and madness::real().

fred()

double fred

(

const coordT &

r

)

References a.

Referenced by madness::WorldAmInterface::WorldAmInterface(), madness::WorldProfile::clear(), main(), madness::FutureImpl< T >::register_callback(), madness::WorldProfile::register_id(), madness::WorldProfile::register_id(), madness::SCF::restart_aos(), madness::Future< T > *::set(), madness::FutureImpl< T >::set(), madness::FutureImpl< T >::set(), madness::FutureImpl< T >::set_handler(), test6a(), Test7(), and testbsh().

guess()

double guess ( const coordT & r )

static

References a, alpha, beta, R, R0, R2, sqrtmu, and Z.

Referenced by doit().

initial_loadbal()

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(), potn(), madness::print(), psi(), madness::World::rank(), madness::FunctionDefaults< NDIM >::redistribute(), and madness::World::size().

Referenced by doit(), and propagate().

laser()

double laser

(

double

t

)

References param, and madness::constants::pi.

Referenced by print_stats(), and propagate().

loadbal()

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(), potn(), madness::print(), psi(), psi0(), R, madness::World::rank(), madness::FunctionDefaults< NDIM >::redistribute(), 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(), print_stats(), and madness::startup().

make_exp()

complex_functionT make_exp	(	double	t,
		const functionT &	v )

References expV(), and v.

Referenced by propagate().

myreal() [1/2]

double myreal

(

const double_complex &

t

)

References madness::real().

myreal() [2/2]

double myreal

(

double

t

)

Referenced by energy().

operator<<()

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

References p().

print_stats()

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

Referenced by main(), and propagate().

print_stats_header()

void print_stats_header

(

World &

world

)

References madness::World::rank().

Referenced by propagate().

propagate()

void propagate	(	World &	world,
		functionT &	pote,
		functionT &	potn,
		functionT &	pot,
		int	step0 )

References bond_length(), madness::WorldGopInterface::broadcast(), c, ctarget, expV(), madness::FunctionFactory< T, NDIM >::f(), madness::WorldGopInterface::fence(), madness::World::gop, initial_loadbal(), laser(), loadbal(), make_exp(), param, madness::constants::pi, potn(), madness::print(), print_stats(), print_stats_header(), psi(), psi0(), madness::qm_1d_free_particle_propagator(), R, madness::World::rank(), s0, tcrit, trotter(), madness::wall_time(), wave_function_load(), wave_function_store(), xdipole(), ydipole(), zdipole(), and zero_field_time.

Referenced by doit().

real()

double real

(

double

a

)

References a.

Referenced by madness::detail::realop< NDIM >::operator()().

smoothed_potential()

double smoothed_potential ( double r )

static

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

Referenced by Ve(), and Vn().

testbsh()

void testbsh

(

World &

world

)

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

trotter()

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(), APPLY(), madness::copy(), expV(), madness::FunctionDefaults< NDIM >::get_pmap(), madness::LoadBalanceDeux< NDIM >::load_balance(), param, madness::print(), psi0(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_pmap(), madness::Function< T, NDIM >::size(), and madness::Function< T, NDIM >::truncate().

Referenced by propagate().

Ve()

double Ve ( const coordT & r )

static

References param, R, R0, smoothed_potential(), sqrtmu, and Z.

Referenced by doit(), and main().

Vn()

double Vn ( const coordT & r )

static

References cut, R, R0, smoothed_potential(), and sqrtmu.

Referenced by doit().

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.

Referenced by 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.

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.

wave_function_store()

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

References param, psi(), and wave_function_filename().

Referenced by doit(), and propagate().

xdipole()

double xdipole

(

const coordT &

r

)

ydipole()

double ydipole

(

const coordT &

r

)

zdipole()

double zdipole

(

const coordT &

r

)

Variable Documentation

param

InputParameters param

R0

const double R0 = 2.04

static

Referenced by bond_length(), guess(), InputParameters::read(), Ve(), and Vn().

reduced_mass

const double reduced_mass = 0.5*constants::proton_electron_mass_ratio

static

Referenced by InputParameters::read().

s0

const double s0 = sqrtmu*R0

static

Referenced by doit(), madness::GenTensor< T >::gaxpy(), madness::inner_result(), main(), madness::Convolution1D< double_complex >::mod_nonstandard(), madness::Convolution1D< double_complex >::nonstandard(), madness::FunctionImpl< T, NDIM >::recursive_apply_op< opT, LDIM >::operator()(), madness::FunctionImpl< T, NDIM >::recursive_apply_op_vec< opT, LDIM >::operator()(), madness::hartree_leaf_op< T, NDIM >::operator()(), madness::hartree_leaf_op_vec< T, NDIM >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::GenTensor< T >::operator+(), madness::GenTensor< T >::operator+=(), madness::GenTensor< T >::operator-=(), madness::ortho5(), madness::FunctionImpl< T, LDIM >::partial_inner_contract(), madness::FunctionImpl< T, NDIM >::project_refine_op(), propagate(), run_full_closed_shell(), run_full_open_shell(), run_static_closed_shell(), run_static_open_shell(), test(), and test_sliced_assignment().

sqrtmu

const double sqrtmu = sqrt(reduced_mass)

static

Referenced by bond_length(), guess(), InputParameters::read(), Ve(), and Vn().

Z

const double Z =1.0

static

zero_field_time

double zero_field_time

static