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:

Classes
struct	refop
struct	unaryexp< T, NDIM >

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

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	dVsq (const coord_1d &r)
complex_function_1d	expV (World &world, double vcoeff, double dcoeff)
double	icoeff (const int np, const int j, const double t)
int	main (int argc, char **argv)
template<typename T >
T	myp (const std::vector< T > &ps, const double t)
void	print_info (World &world, const complex_function_1d &psi, int step)
double_complex	psi_exact (const coord_1d &r)
complex_function_1d	q_c (World &world, const int np, const complex_function_1d psi0, const double tstep)
static void	readin (int np)
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)
double	V (const coord_1d &r)

Variables
Tensor< double >	B
static double	c = 1.86*ctarget
static double	ctarget = 20.0
static double	current_time = 0.0
static const double	energy_exact = -6.188788775728796797594788
static const double	eshift = 0.0
double	fix_iter_tol = thresh*10.0
pcomplex_operatorT	G
std::vector< pcomplex_operatorT >	Gs
std::vector< pcomplex_operatorT >	Gss
std::vector< pcomplex_operatorT >	Gtrs
static const double_complex	I = double_complex(0,1)
static const long	k = 20
static const double	L = 100.0
const int	maxiter = 20
int	np
Tensor< double >	tc
static double	tcrit = 2*constants::pi/(c*c)
static const double	thresh = 1e-12
static const double	velocity = 3.0
static const double	x0 = -L + 10.0

Detailed Description

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

Macro Definition Documentation

MAKE_PROPAGATOR

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

NO_GENTENSOR

#define NO_GENTENSOR

Typedef Documentation

complex_operatorT

typedef Convolution1D<double_complex> complex_operatorT

pcomplex_operatorT

typedef std::shared_ptr<complex_operatorT> pcomplex_operatorT

Function Documentation

APPLY()

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

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

atom_position()

double atom_position

(

)

References current_time, velocity, and x0.

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

dVsq()

double dVsq

(

const coord_1d &

r

)

References atom_position().

Referenced by expV().

expV()

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

References d(), dVsq(), potn(), madness::Function< T, NDIM >::truncate(), madness::Function< T, NDIM >::unaryop(), and V().

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

icoeff()

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

References np, and tc.

Referenced by myp().

main()

int main	(	int	argc,
		char **	argv
	)

References madness::WorldGopInterface::broadcast(), SafeMPI::COMM_WORLD, current_time, exact, madness::finalize(), madness::World::gop, Gs, Gss, Gtrs, madness::initialize(), k, L, lo, MAKE_PROPAGATOR, np, madness::plot_line(), madness::print(), print_info(), psi(), psi_exact(), q_c(), madness::World::rank(), readin(), 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(), tc, tcrit, thresh, trotter(), tstep, velocity, and x0.

myp()

template<typename T >

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

References icoeff(), np, p(), and T().

Referenced by q_c().

print_info()

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

References atom_position(), current_time, madness::inner(), madness::detail::norm(), madness::norm2(), potn(), psi(), psi_exact(), madness::World::rank(), and V().

Referenced by Calculation::Calculation(), main(), and CalculationParameters::read_file().

psi_exact()

double_complex psi_exact

(

const coord_1d &

r

)

References madness::arg(), atom_position(), current_time, energy_exact, eshift, psi(), and velocity.

Referenced by main(), and print_info().

q_c()

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

References madness::APPLY(), madness::Function< T, NDIM >::compress(), madness::compress(), current_time, fix_iter_tol, madness::gaxpy(), madness::Function< T, NDIM >::gaxpy(), Gs, Gss, Gtrs, I, k, maxiter, myp(), madness::response_space::norm2(), madness::norm2(), np, psi0(), madness::World::rank(), madness::scale(), madness::sub(), tc, thresh, trotter(), madness::Function< T, NDIM >::truncate(), tstep, and V().

Referenced by main().

readin()

static void readin ( int  np )

static

References madness::gauss_legendre(), np, madness::Tensor< T >::ptr(), and tc.

Referenced by main().

sympgrad4()

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

References madness::APPLY(), current_time, expV(), lambda, MAKE_PROPAGATOR, psi(), psi0(), tstep, and xi.

Referenced by main().

sympgrad6()

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

References madness::APPLY(), current_time, expV(), lambda, MAKE_PROPAGATOR, mu, psi(), psi0(), and tstep.

Referenced by main().

trotter()

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

References madness::APPLY(), current_time, expV(), G0, MAKE_PROPAGATOR, psi(), psi0(), and tstep.

Referenced by main(), and q_c().

V()

double V

(

const coord_1d &

r

)

References atom_position(), and eshift.

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

Variable Documentation

B

Tensor<double> B

Referenced by madness::apply(), madness::Diamagnetic_potential_factor::compute_nabla_R_div_R(), madness::Diamagnetic_potential_factor::compute_U2(), madness::Diamagnetic_potential_factor::custom_factor(), madness::Diamagnetic_potential_factor::factor_with_phase(), madness::Solver< T, NDIM >::matrix_exponential(), madness::Localizer::matrix_exponential(), matrix_exponential(), and madness::Diamagnetic_potential_factor::test_factor().

c

double c = 1.86*ctarget

static

ctarget

double ctarget = 20.0

static

Referenced by propagate(), and test_qm().

current_time

double current_time = 0.0

static

Referenced by atom_position(), madness::ThreadPool::await(), main(), PsiExact::operator()(), print_info(), psi_exact(), q_c(), sympgrad4(), sympgrad6(), and trotter().

energy_exact

const double energy_exact = -6.188788775728796797594788

static

Referenced by main(), and psi_exact().

eshift

const double eshift = 0.0

static

Referenced by madness::Solver< T, NDIM >::do_rhs(), madness::Solver< T, NDIM >::do_rhs_simple(), psi_exact(), and V().

fix_iter_tol

double fix_iter_tol = thresh*10.0

Referenced by q_c().

G

pcomplex_operatorT G

Referenced by DirichletCondIntOp::action(), madness::apply(), madness::CC2::iterate_pair(), madness::CC2::iterate_singles(), main(), and propagate().

Gs

std::vector<pcomplex_operatorT> Gs

Referenced by main(), and q_c().

Gss

std::vector<pcomplex_operatorT> Gss

Referenced by main(), and q_c().

Gtrs

std::vector<pcomplex_operatorT> Gtrs

Referenced by main(), and q_c().

I

const double_complex I = double_complex(0,1)

static

Referenced by apply_potential(), madness::MP3::compute_mp3_ghij(), madness::get_index_of_first_vector_argument(), kinetic_energy_matrix(), kinetic_energy_matrix2(), kinetic_energy_matrix_slow(), madness::Zcis::make_CIS_matrix(), madness::TDHF::make_cis_matrix(), madness::Zcis::make_guess(), madness::TDHF::make_guess_from_initial_diagonalization(), madness::Solver< T, NDIM >::make_kinetic_matrix(), madness::Localizer::matrix_exponential(), madness::Molecule::moment_of_inertia(), madness::WSTAtomicBasisFunctor::operator()(), madness::Molecule::orient(), projector_external_dof(), madness::MolecularOptimizer::projector_external_dof(), and q_c().

k

const long k = 20

static

Referenced by main(), and q_c().

L

const double L = 100.0

static

Referenced by main().

maxiter

const int maxiter = 20

Referenced by q_c().

np

int np

Referenced by SafeMPI::Intracomm::binary_tree_info(), DF::diagonalize(), icoeff(), main(), myp(), ContractedGaussianShell::normalize(), madness::ContractedGaussianShell::normalize(), madness::FunctionImpl< T, NDIM >::phi_for_mul(), q_c(), and readin().

tc

Tensor<double> tc

Referenced by icoeff(), madness::CC2::iterate_lrcc2_pairs(), main(), q_c(), and readin().

tcrit

double tcrit = 2*constants::pi/(c*c)

static

Referenced by main(), madness::BandlimitedPropagator::plot(), propagate(), test_chin_chen(), test_qm(), and test_trotter().

thresh

const double thresh = 1e-12

static

Referenced by main(), and q_c().

velocity

const double velocity = 3.0

static

Referenced by atom_position(), main(), and psi_exact().

x0

const double x0 = -L + 10.0

static

Referenced by atom_position(), beta_func(), distancesq(), and main().