tdse_example.cc File Reference

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

#include <madness/mra/lbdeux.h>
#include <madness/mra/mra.h>
#include <madness/mra/qmprop.h>
#include <madness/mra/operator.h>
#include <madness/constants.h>

Include dependency graph for tdse_example.cc:

Classes
struct	unaryexp< T, 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

Functions
void	converge (World &world, functionT &potn, functionT &psi, double &eps)
	Evolve the wave function in imaginary time to converge to ground state.
template<typename T >
double	energy (World &world, const Function< T, 3 > &psi, const functionT &potn)
	Given psi and V evaluate the energy.
static double	guess (const coordT &r)
	Initial guess wave function.
double	laser (double t)
	Strength of the laser field at time t ... 1 full cycle.
template<typename T , int NDIM>
double	lbcost (const Key< NDIM > &key, const FunctionNode< T, NDIM > &node)
template<typename T , std::size_t NDIM>
void	load_balance (World &world, const madness::Function< T, NDIM > &psi)
int	main (int argc, char **argv)
void	propagate (World &world, functionT &potn, functionT &psi0, double &eps)
	Evolve the wave function in real time.
static double	smoothed_potential (double r)
	Regularized 1/r potential.
static double	V (const coordT &r)
	Smoothed 1/r nuclear potential.
double	zdipole (const coordT &r)
	z-dipole

Variables
static const double	cut = 0.2
static const double	F = 1.0
static const long	k = 8
static const double	L = 23.0
static const double	omega = 1.0
static const double	thresh = 1e-6

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

Function Documentation

converge()

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

Evolve the wave function in imaginary time to converge to ground state.

References energy, expV(), load_balance(), norm(), op(), madness::constants::pi, potn(), pow(), madness::print(), psi(), madness::World::rank(), madness::Function< T, NDIM >::unaryop(), and V().

Referenced by main().

energy()

template<typename T >

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

Given psi and V evaluate the energy.

References std::abs(), axis, madness::inner(), potn(), madness::print(), psi(), madness::World::rank(), and T().

guess()

static double guess ( const coordT &  r )

static

Initial guess wave function.

References cut.

Referenced by main().

laser()

double laser

(

double

t

)

Strength of the laser field at time t ... 1 full cycle.

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

Referenced by propagate().

lbcost()

template<typename T , int NDIM>

double lbcost	(	const Key< NDIM > &	key,
		const FunctionNode< T, NDIM > &	node
	)

load_balance()

template<typename T , std::size_t NDIM>

void load_balance	(	World &	world,
		const madness::Function< T, NDIM > &	psi
	)

References madness::LoadBalanceDeux< NDIM >::add_tree(), madness::LoadBalanceDeux< NDIM >::load_balance(), madness::print(), psi(), madness::World::rank(), and madness::FunctionDefaults< NDIM >::redistribute().

Referenced by converge(), and propagate().

main()

int main	(	int	argc,
		char **	argv
	)

References SafeMPI::COMM_WORLD, converge(), energy, madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, guess(), madness::initialize(), k, L, potn(), madness::print(), propagate(), psi(), madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_initial_level(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_refine(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::startup(), thresh, madness::Function< T, NDIM >::truncate(), and V().

propagate()

void propagate	(	World &	world,
		functionT &	potn,
		functionT &	psi0,
		double &	eps
	)

Evolve the wave function in real time.

References c, ctarget, cut, energy, expV(), madness::inner(), k, laser(), load_balance(), norm(), madness::constants::pi, potn(), madness::print(), psi(), psi0(), madness::World::rank(), madness::Function< T, NDIM >::reconstruct(), tcrit, tstep, madness::Function< T, NDIM >::unaryop(), and zdipole().

Referenced by main().

smoothed_potential()

static double smoothed_potential ( double  r )

static

Regularized 1/r potential.

Invoke as u(r/c)/c where c is the radius of the smoothed volume.

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

Referenced by V().

V()

static double V ( const coordT &  r )

static

Smoothed 1/r nuclear potential.

References cut, and smoothed_potential().

Referenced by converge(), and main().

zdipole()

double zdipole

(

const coordT &

r

)

z-dipole

Referenced by propagate().

Variable Documentation

cut

const double cut = 0.2

static

Referenced by guess(), propagate(), V(), and Vn().

F

const double F = 1.0

static

k

const long k = 8

static

Referenced by main(), and propagate().

L

const double L = 23.0

static

Referenced by main().

omega

const double omega = 1.0

static

Referenced by madness::TDHF::apply_G(), madness::Zcis::iterate(), madness::CC2::iterate_pair(), madness::PNO::iterate_pairs_internal(), madness::CC2::iterate_singles(), madness::TDHF::iterate_vectors(), iterate_xy(), iterate_xy(), laser(), main(), main(), make_fit(), madness::CC2::solve(), madness::CC2::solve_cc2(), madness::PNO::solve_cispd(), madness::PNO::t_solve(), madness::TDHF::test(), madness::PNO::update_pno(), and madness::LowRankFunctionFactory< T, NDIM, LDIM >::Yformer().

thresh

const double thresh = 1e-6

static

Referenced by main().