testqm.cc File Reference

#include <madness/mra/mra.h>
#include <unistd.h>
#include <cstdio>
#include <madness/constants.h>
#include <madness/mra/qmprop.h>

Include dependency graph for testqm.cc:

Classes
struct	unaryexp< T, NDIM >

Typedefs
typedef Convolution1D< double_complex >	complex_operatorT

Functions
complex_function_1d	chin_chen (const complex_function_1d &expV, const complex_function_1d &expVtilde, const complex_operatorT *G, const complex_function_1d &psi0)
double_complex	dVsq (const coord_1d &r)
double	energy (World &world, const complex_function_1d &v, const complex_function_1d &psi)
int	main (int argc, char **argv)
complex_function_1d	make_exp (double t, const complex_function_1d &v)
	Returns exp(-I*t*V) with truncation. More...
double	mask (const coord_1d &r)
double_complex	psi0 (const coord_1d &r)
void	test_chin_chen (World &world)
void	test_trotter (World &world)
complex_function_1d	trotter (const complex_function_1d &expV, const complex_operatorT *G, const complex_function_1d &psi0)
double_complex	V (const coord_1d &r)

Typedef Documentation

complex_operatorT

typedef Convolution1D<double_complex> complex_operatorT

Function Documentation

chin_chen()

complex_function_1d chin_chen	(	const complex_function_1d &	expV,
		const complex_function_1d &	expVtilde,
		const complex_operatorT *	G,
		const complex_function_1d &	psi0
	)

References madness::apply_1d_realspace_push(), madness::Function< T, NDIM >::broaden(), expV(), psi0(), madness::Function< T, NDIM >::reconstruct(), madness::Function< T, NDIM >::sum_down(), and madness::Function< T, NDIM >::truncate().

Referenced by test_chin_chen().

dVsq()

double_complex dVsq

(

const coord_1d &

r

)

Referenced by test_chin_chen().

energy()

double energy	(	World &	world,
		const complex_function_1d &	v,
		const complex_function_1d &	psi
	)

References madness::print(), psi(), madness::real(), and v.

Referenced by test_chin_chen(), and test_trotter().

main()

int main	(	int	argc,
		char **	argv
	)

References madness::bandlimited_propagator_plot(), SafeMPI::COMM_WORLD, e(), madness::error(), SafeMPI::Finalize(), SafeMPI::Init_thread(), madness::print(), and madness::startup().

make_exp()

complex_function_1d make_exp	(	double	t,
		const complex_function_1d &	v
	)

Returns exp(-I*t*V) with truncation.

References expV(), madness::Function< T, NDIM >::truncate(), madness::Function< T, NDIM >::unaryop(), and v.

mask()

double mask

(

const coord_1d &

r

)

References pow().

Referenced by V().

psi0()

double_complex psi0

(

const coord_1d &

r

)

Referenced by chin_chen(), initial_guess(), loadbal(), print_stats(), propagate(), q_c(), sympgrad4(), sympgrad6(), test2(), test_chin_chen(), test_trotter(), and trotter().

test_chin_chen()

void test_chin_chen

(

World &

world

)

References madness::abs(), madness::arg(), c, chin_chen(), madness::copy(), dVsq(), e(), energy(), expV(), G0, k, L, madness::make_exp(), madness::phase(), madness::constants::pi, madness::print(), psi(), psi0(), madness::qm_1d_free_particle_propagator(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), tcrit, thresh, tstep, v, and V().

test_trotter()

void test_trotter

(

World &

world

)

References madness::abs(), madness::arg(), c, madness::copy(), e(), energy(), expV(), G0, k, L, madness::make_exp(), madness::phase(), madness::constants::pi, madness::print(), psi(), psi0(), madness::qm_1d_free_particle_propagator(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), tcrit, thresh, trotter(), tstep, v, and V().

trotter()

complex_function_1d trotter	(	const complex_function_1d &	expV,
		const complex_operatorT *	G,
		const complex_function_1d &	psi0
	)

References madness::apply_1d_realspace_push(), expV(), psi0(), madness::Function< T, NDIM >::sum_down(), and madness::Function< T, NDIM >::truncate().

Referenced by test_trotter().

V()

double_complex V

(

const coord_1d &

r

)

References m, and mask().

Referenced by test_chin_chen(), and test_trotter().