tdse1d.cc File Reference

Example propagation of TDSE (translating atom) using various propagators. More...

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

Include dependency graph for tdse1d.cc:

Macros
#define	NO_GENTENSOR
#define	MAKE_PROPAGATOR(world, t)   qm_1d_free_particle_propagator(k, c, t, 2.0*L)

Typedefs
typedef Convolution1D < double_complex >	complex_operatorT
typedef std::shared_ptr < complex_operatorT >	pcomplex_operatorT

Functions
complex_function_1d	APPLY (complex_operatorT *q1d, const complex_function_1d &psi)
double	atom_position ()
double_complex	psi_exact (const coord_1d &r)
double	V (const coord_1d &r)
double	dVsq (const coord_1d &r)
complex_function_1d	expV (World &world, double vcoeff, double dcoeff)
complex_function_1d	sympgrad4 (World &world, const complex_function_1d &psi0, const double tstep, const double xi, const double chi)
complex_function_1d	sympgrad6 (World &world, const complex_function_1d &psi0, const double tstep)
complex_function_1d	trotter (World &world, const complex_function_1d &psi0, const double tstep, complex_operatorT *G0=0)
void	print_info (World &world, const complex_function_1d &psi, int step)
double	icoeff (const int np, const int j, const double t)
template<typename T >
T	myp (const std::vector< T > &ps, const double t)
complex_function_1d	q_c (World &world, const int np, const complex_function_1d psi0, const double tstep)
int	main (int argc, char **argv)

Variables
int	np
Tensor< double >	B
Tensor< double >	tc
pcomplex_operatorT	G
std::vector< pcomplex_operatorT >	Gs
std::vector< pcomplex_operatorT >	Gss
std::vector< pcomplex_operatorT >	Gtrs
const int	maxiter = 20
double	fix_iter_tol = thresh*10.0

Detailed Description

Example propagation of TDSE (translating atom) using various propagators.

Macro Definition Documentation

#define MAKE_PROPAGATOR	(		world,
			t
	)		qm_1d_free_particle_propagator(k, c, t, 2.0*L)

Referenced by main(), sympgrad4(), sympgrad6(), and trotter().

#define NO_GENTENSOR

Typedef Documentation

typedef Convolution1D<double_complex> complex_operatorT

typedef std::shared_ptr<complex_operatorT> pcomplex_operatorT

Function Documentation

complex_function_1d APPLY	(	complex_operatorT *	q1d,
		const complex_function_1d &	psi
	)

References madness::apply_1d_realspace_push(), madness::Function< T, NDIM >::broaden(), madness::Function< T, NDIM >::reconstruct(), and madness::Function< T, NDIM >::sum_down().

double atom_position

(

)

Referenced by dVsq(), print_info(), psi_exact(), and V().

double dVsq

(

const coord_1d &

r

)

References atom_position(), mpfr::exp(), and mpfr::fabs().

Referenced by expV().

complex_function_1d expV	(	World &	world,
		double	vcoeff,
		double	dcoeff
	)

References madness::Function< T, NDIM >::compress(), dVsq(), madness::Function< T, NDIM >::gaxpy(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::truncate(), madness::Function< T, NDIM >::unaryop(), and V().

Referenced by converge(), make_exp(), propagate(), sympgrad4(), sympgrad6(), and trotter().

double icoeff	(	const int	np,
		const int	j,
		const double	t
	)

References np.

Referenced by myp().

int main	(	int	argc,
		char **	argv
	)

References madness::WorldGopInterface::broadcast(), SafeMPI::COMM_WORLD, madness::finalize(), madness::World::gop, Gs, Gss, Gtrs, madness::initialize(), k, L, MAKE_PROPAGATOR, np, madness::plot_line(), madness::print(), print_info(), psi(), psi_exact(), q_c(), madness::World::rank(), 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_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), madness::startup(), sympgrad4(), sympgrad6(), thresh, trotter(), and madness::Function< T, NDIM >::truncate().

template<typename T >

T myp	(	const std::vector< T > &	ps,
		const double	t
	)

References icoeff(), np, and std::tr1::T().

Referenced by q_c().

void print_info	(	World &	world,
		const complex_function_1d &	psi,
		int	step
	)

References atom_position(), madness::inner(), madness::Function< T, NDIM >::max_depth(), madness::norm(), madness::norm2(), madness::Function< T, NDIM >::norm2(), psi(), psi_exact(), madness::Function< T, NDIM >::size(), and V().

Referenced by main().

double_complex psi_exact

(

const coord_1d &

r

)

References madness::arg(), atom_position(), mpfr::exp(), mpfr::fabs(), and psi().

Referenced by main(), and print_info().

complex_function_1d q_c	(	World &	world,
		const int	np,
		const complex_function_1d	psi0,
		const double	tstep
	)

References madness::APPLY(), madness::compress(), madness::Function< T, NDIM >::compress(), fix_iter_tol, madness::gaxpy(), madness::Function< T, NDIM >::gaxpy(), madness::tr1::shptr::shared_ptr< T >::get(), Gs, Gss, Gtrs, I(), k, maxiter, myp(), madness::norm2(), np, madness::World::rank(), madness::scale(), madness::sub(), thresh, trotter(), madness::Function< T, NDIM >::truncate(), and V().

Referenced by main().

complex_function_1d sympgrad4	(	World &	world,
		const complex_function_1d &	psi0,
		const double	tstep,
		const double	xi,
		const double	chi
	)

References madness::APPLY(), expV(), MAKE_PROPAGATOR, psi(), and madness::Function< T, NDIM >::truncate().

Referenced by main().

complex_function_1d sympgrad6	(	World &	world,
		const complex_function_1d &	psi0,
		const double	tstep
	)

References madness::APPLY(), expV(), MAKE_PROPAGATOR, psi(), and madness::Function< T, NDIM >::truncate().

Referenced by main().

complex_function_1d trotter	(	World &	world,
		const complex_function_1d &	psi0,
		const double	tstep,
		complex_operatorT *	G0 = 0
	)

References madness::APPLY(), expV(), MAKE_PROPAGATOR, psi(), and madness::Function< T, NDIM >::truncate().

Referenced by main(), and q_c().

double V

(

const coord_1d &

r

)

References atom_position(), mpfr::exp(), and mpfr::fabs().

Referenced by expV(), print_info(), and q_c().

Variable Documentation

Tensor<double> B

Referenced by SCF::matrix_exponential(), madness::SCF::matrix_exponential(), madness::Solver< T, NDIM >::matrix_exponential(), and madness::print_seq().

double fix_iter_tol = thresh*10.0

Referenced by q_c().

pcomplex_operatorT G

Referenced by DirichletCondIntOp< NDIM >::action(), main(), propagate(), and madness::SCF::propagate().

std::vector<pcomplex_operatorT> Gs

Referenced by main(), and q_c().

std::vector<pcomplex_operatorT> Gss

Referenced by main(), and q_c().

std::vector<pcomplex_operatorT> Gtrs

Referenced by main(), and q_c().

const int maxiter = 20

Referenced by q_c().

int np

Referenced by SafeMPI::Intracomm::binary_tree_info(), icoeff(), main(), myp(), and q_c().

Tensor<double> tc