tdse1.cc File Reference

Evolves the 1D 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 dependency graph for tdse1.cc:

Classes
struct	InputParameters
class	LevelPmap

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

Functions
ostream &	operator<< (ostream &s, const InputParameters &p)
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)
double	energy (World &world, const complex_functionT &psi, const functionT &potn)
void	converge (World &world, functionT &potn, complex_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	propagate (World &world, int step0)
void	doit (World &world)
int	main (int argc, char **argv)

Variables
const int	NDIM = 1
const bool	debug = false
InputParameters	param

Detailed Description

Evolves the 1D hydrogen atom in imaginary and also real time.

Typedef Documentation

typedef FunctionFactory<double_complex,NDIM> complex_factoryT

typedef Function<double_complex,NDIM> complex_functionT

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

typedef SeparatedConvolution<double_complex,NDIM> complex_operatorT

typedef Vector<double,NDIM> coordT

typedef FunctionFactory<double,NDIM> factoryT

typedef Function<double,NDIM> functionT

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

typedef SeparatedConvolution<double,NDIM> operatorT

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

Function Documentation

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(), PROFILE_FUNC, InputParameters::thresh, and madness::Function< T, NDIM >::truncate().

Referenced by propagate().

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

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

Referenced by doit().

void doit

(

World &

world

)

References madness::WorldGopInterface::broadcast(), madness::WorldGopInterface::broadcast_serializable(), converge(), debug, energy(), madness::error(), madness::WorldGopInterface::fence(), madness::World::gop, guess(), 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_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, madness::Function< T, NDIM >::truncate(), madness::wall_time(), wave_function_exists(), and wave_function_store().

Referenced by madness::LocalizeBoys< T >::kernel(), SCF::localize_boys(), and 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().

double energy	(	World &	world,
		const complex_functionT &	psi,
		const functionT &	potn
	)

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

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

Referenced by propagate().

int main	(	int	argc,
		char **	argv
	)

References madness::World::am, SafeMPI::Intracomm::Barrier(), madness::RMI::begin(), madness::ThreadPool::begin(), SafeMPI::COMM_WORLD, debug, doit(), madness::error(), madness::WorldGopInterface::fence(), SafeMPI::Finalize(), madness::World::gop, SafeMPI::Init(), madness::WorldMemInfo::print(), madness::print(), madness::WorldProfile::print(), madness::World::rank(), madness::startup(), madness::World::taskq, and madness::world_mem_info().

complex_functionT make_exp	(	double	t,
		const functionT &	v
	)

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

double myreal

(

double

t

)

Referenced by converge(), and energy().

double myreal

(

const double_complex &

t

)

References madness::real().

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

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

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(), PROFILE_FUNC, 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::copy(), InputParameters::cut, debug, doplot(), expV(), G, madness::Function< T, NDIM >::gaxpy(), madness::World::gop, InputParameters::k, InputParameters::L, laser(), line_plot(), InputParameters::Llarge, InputParameters::Lsmall, make_exp(), madness::Function< T, NDIM >::max_depth(), InputParameters::ndump, InputParameters::nplot, madness::constants::pi, madness::print(), madness::print_stats(), print_stats_header(), PROFILE_BLOCK, PROFILE_FUNC, psi(), madness::World::rank(), madness::Function< T, NDIM >::size(), InputParameters::target_time, trotter(), madness::Function< T, NDIM >::truncate(), 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 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, 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

const bool debug = false

Referenced by madness::GTHPseudopotential< double >::apply_potential(), madness::GTHPseudopotential< double >::apply_potential_simple(), doit(), energy(), madness::get_charge_from_file(), madness::TDA_TIMER::info(), madness::GTHPseudopotential< double >::load_pseudo_from_file(), main(), propagate(), AtomicBasisSet::read_file(), madness::AtomicBasisSet::read_file(), and madness::FunctionDefaults< NDIM >::set_defaults().

const int NDIM = 1

Referenced by madness::FunctionImpl< T, NDIM >::add_scalar_inplace(), madness::SeparatedConvolution< T, NDIM >::apply(), madness::SeparatedConvolution< T, NDIM >::apply2(), madness::Displacements< NDIM >::bmax_default(), madness::BoundaryConditions< 6 >::BoundaryConditions(), madness::Key< OPDIM >::break_apart(), madness::FunctionImpl< T, NDIM >::broaden(), madness::GFit< T, NDIM >::BSHFit(), madness::FunctionImpl< T, NDIM >::child_patch(), madness::FunctionImpl< Q, NDIM >::coeffs2values(), madness::FunctionImpl< T, NDIM >::coeffs_for_jun(), madness::FunctionImpl< T, NDIM >::compress_spawn(), madness::Derivative< T, NDIM >::Derivative(), madness::Key< OPDIM >::distsq(), madness::FunctionImpl< Q, NDIM >::do_apply(), madness::FunctionImpl< Q, NDIM >::do_apply_directed_screening(), madness::FunctionImpl< Q, NDIM >::do_apply_kernel3(), madness::FunctionImpl< Q, NDIM >::do_binary_op(), madness::DerivativeBase< T, NDIM >::do_diff1(), madness::FunctionImpl< Q, NDIM >::do_mul(), madness::FunctionImpl< T, NDIM >::do_print_grid(), madness::FunctionImpl< T, NDIM >::do_print_tree_graphviz(), madness::FunctionImpl< T, NDIM >::downsample(), energy(), madness::FunctionImpl< Q, NDIM >::err_box(), madness::Function< double, 6 >::eval(), madness::FunctionImpl< T, NDIM >::eval(), madness::Function< double, 6 >::eval_cube(), madness::FunctionImpl< T, NDIM >::eval_cube(), madness::Function< double, 6 >::eval_local_only(), madness::FunctionImpl< T, NDIM >::eval_local_only(), madness::FunctionImpl< T, NDIM >::eval_plot_cube(), madness::Function< double, 6 >::evaldepthpt(), madness::FunctionImpl< T, NDIM >::evaldepthpt(), madness::Function< double, 6 >::evalR(), madness::FunctionImpl< T, NDIM >::evalR(), Expikr::Expikr(), madness::fcube(), madness::FunctionImpl< Q, NDIM >::fcube_for_mul(), madness::FGFactory< T, NDIM >::FGFactory(), madness::VectorSpace< T, NDIM >::gaxpy(), madness::gradient_operator(), madness::FunctionImpl< T, NDIM >::hartree_op< LDIM, leaf_opT >::hartree_op(), madness::VectorSpace< T, NDIM >::inner(), madness::FunctionImpl< Q, NDIM >::inner_ext_recursive(), madness::Key< OPDIM >::is_farther_out_than(), madness::Key< OPDIM >::is_neighbor_of(), madness::BoundaryConditions< 6 >::is_periodic(), madness::Key< OPDIM >::Key(), kinetic_energy_matrix(), kinetic_energy_matrix2(), kinetic_energy_matrix_slow(), madness::Function< double, 6 >::load(), main(), madness::Function< double, 6 >::mapdim(), madness::EigSolver< T, NDIM >::matrix_element(), madness::Key< OPDIM >::merge_with(), madness::FunctionImpl< Q, NDIM >::mul(), madness::multiply(), madness::FunctionImpl< T, NDIM >::neighbor(), madness::VectorSpace< T, NDIM >::norm(), madness::FunctionImpl< T, NDIM >::norm_tree_spawn(), madness::FunctionImpl< Q, NDIM >::NS_fcube_for_mul(), madness::FunctionImpl< Q, NDIM >::NScoeffs2values(), ParserHandler< T, NDIM >::operator()(), madness::ComplexExp< NDIM >::operator()(), BoundWF::operator()(), Expikr::operator()(), Gaussian::operator()(), madness::Function< double, 6 >::operator()(), madness::hartree_leaf_op< T, NDIM >::operator()(), madness::FunctionImpl< T, NDIM >::do_check_symmetry_local::operator()(), madness::FunctionImpl< T, NDIM >::do_mapdim::operator()(), madness::FunctionImpl< T, NDIM >::do_unary_op_value_inplace< opT >::operator()(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::operator()(), madness::operator+(), madness::KeyChildIterator< NDIM >::operator++(), madness::Function< double, 6 >::operator+=(), madness::operator-(), madness::Function< double, 6 >::operator-=(), madness::BoundaryConditions< 6 >::operator=(), madness::Key< OPDIM >::parent(), madness::FunctionImpl< T, NDIM >::parent_to_child(), ParserHandler< T, NDIM >::ParserHandler(), madness::PeriodicBSHOp(), madness::PeriodicBSHOpPtr(), madness::PeriodicCoulombOp(), madness::PeriodicCoulombOpPtr(), madness::FunctionImpl< T, NDIM >::plot_cube_kernel(), madness::plot_line(), madness::plotdx(), plotvtk(), madness::plotvtk_begin(), madness::plotvtk_data(), madness::plotvtk_end(), madness::FunctionImpl< T, NDIM >::print_stats(), madness::FunctionImpl< T, NDIM >::project(), madness::Function< double, 6 >::project_out(), madness::FunctionImpl< Q, NDIM >::read_grid(), madness::FunctionImpl< Q, NDIM >::read_grid2(), madness::FunctionImpl< T, NDIM >::recursive_apply_op< opT, LDIM >::recursive_apply_op(), madness::SeparatedConvolution< T, NDIM >::SeparatedConvolution(), InputParameters::serialize(), madness::FunctionDefaults< NDIM >::set_defaults(), madness::SCF::set_protocol(), simpt2key(), madness::FunctionImpl< T, NDIM >::simpt2key(), madness::FunctionImpl< T, NDIM >::size(), madness::Function< double, 6 >::store(), madness::symmetrize(), madness::Key< OPDIM >::thisKeyContains(), madness::FunctionImpl< T, NDIM >::trace_local(), madness::FunctionImpl< T, NDIM >::truncate_op(), madness::FunctionImpl< T, NDIM >::truncate_reconstructed_spawn(), madness::FunctionImpl< T, NDIM >::truncate_spawn(), madness::FunctionImpl< T, NDIM >::truncate_tol(), madness::FunctionImpl< T, NDIM >::upsample(), madness::FunctionImpl< Q, NDIM >::values2coeffs(), and madness::FunctionImpl< Q, NDIM >::values2NScoeffs().

InputParameters param