tdse.cc File Reference

Evolves the 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 <madness/tensor/vmath.h>
#include <complex>
#include <madness/mra/funcimpl.h>
#include <madness/mra/lbdeux.h>

Include dependency graph for tdse.cc:

Classes
struct	InputParameters
struct	lbcost< T, NDIM >
struct	refop
struct	unaryexp< T, NDIM >
struct	unaryexp< double_complex, NDIM >

Macros
#define	MAKE_PROPAGATOR(world, t)

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 Convolution1D< double_complex >	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
typedef std::shared_ptr< WorldDCPmapInterface< Key< 3 > > >	pmapT

Functions
complex_functionT	APPLY (const complex_operatorT *q1d, const complex_functionT &psi)
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)
void	converge (World &world, functionT &potn, functionT &psi, double &eps)
void	converge2s (World &world, functionT &potn, functionT &psi, double &eps)
static double	d_smoothed_potential (double r)
void	doit (World &world)
void	doplot (World &world, int step, const complex_functionT &psi, double Lplot, long numpt, const char *fname)
static double	dVdx (const coordT &r)
static double	dVdy (const coordT &r)
static double	dVdz (const coordT &r)
template<typename T >
double	energy (World &world, const Function< T, 3 > &psi, const functionT &potn)
static double	guess1s (const coordT &r)
static double	guess2s (const coordT &r)
double	laser (double t)
void	line_plot (World &world, int step, complex_functionT &psi)
void	loadbal (World &world, functionT &potn, complex_functionT &psi)
int	main (int argc, char **argv)
complex_functionT	make_exp (double t, const functionT &v)
double	myreal (const double_complex &t)
double	myreal (double t)
std::ostream &	operator<< (std::ostream &s, const InputParameters &p)
void	preloadbal (World &world, functionT &potn, complex_functionT &psi)
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)
void	print_stats_header (World &world)
void	propagate (World &world, int step0)
static double	smoothed_potential (double r)
complex_functionT	trotter (World &world, const complex_functionT &expV, const complex_operatorT *G, const complex_functionT &psi0)
static double	V (const coordT &r)
bool	wave_function_exists (World &world, int step)
const char *	wave_function_filename (int step)
const char *	wave_function_large_plot_filename (int step)
complex_functionT	wave_function_load (World &world, int step)
const char *	wave_function_small_plot_filename (int step)
void	wave_function_store (World &world, int step, const complex_functionT &psi)
double	xdipole (const coordT &r)
double	ydipole (const coordT &r)
double	zdipole (const coordT &r)

Variables
InputParameters	param
static double	zero_field_time

Detailed Description

Evolves the hydrogen atom in imaginary and also real time.

Macro Definition Documentation

MAKE_PROPAGATOR

#define MAKE_PROPAGATOR	(		world,
			t
	)

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 Convolution1D<double_complex> 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

pmapT

typedef std::shared_ptr< WorldDCPmapInterface< Key<3> > > pmapT

Function Documentation

APPLY()

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

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

chin_chen()

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(), param, psi0(), madness::World::rank(), InputParameters::thresh, madness::Function< T, NDIM >::truncate(), madness::wall_time(), and madness::Function< T, NDIM >::world().

Referenced by propagate().

converge()

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

References madness::apply(), madness::BSHOperator3D(), InputParameters::cut, e(), madness::inner(), max, madness::detail::norm(), madness::Function< T, NDIM >::norm2(), op(), param, potn(), madness::print(), psi(), madness::World::rank(), madness::Function< T, NDIM >::scale(), InputParameters::thresh, madness::Function< T, NDIM >::truncate(), and madness::wall_time().

Referenced by doit(), and madness::MolecularOptimizer::optimize().

converge2s()

void converge2s	(	World &	world,
		functionT &	potn,
		functionT &	psi,
		double &	eps
	)

References madness::apply(), madness::BSHOperator3D(), InputParameters::cut, e(), madness::inner(), max, madness::detail::norm(), madness::Function< T, NDIM >::norm2(), op(), param, potn(), madness::print(), psi(), madness::World::rank(), madness::Function< T, NDIM >::scale(), InputParameters::thresh, madness::Function< T, NDIM >::truncate(), and madness::wall_time().

d_smoothed_potential()

static double d_smoothed_potential ( double  r )

static

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

Referenced by dVdx(), dVdy(), and dVdz().

doit()

void doit

(

World &

world

)

References madness::LoadBalanceDeux< NDIM >::add_tree(), madness::apply(), madness::WorldGopInterface::broadcast(), madness::WorldGopInterface::broadcast_serializable(), madness::BSHOperator3D(), converge(), madness::copy(), InputParameters::cut, e(), energy(), madness::error(), madness::WorldGopInterface::fence(), madness::World::gop, guess1s(), guess2s(), madness::inner(), InputParameters::iState, InputParameters::k, InputParameters::L, madness::LoadBalanceDeux< NDIM >::load_balance(), max, myreal(), madness::detail::norm(), madness::Function< T, NDIM >::norm2(), op(), param, potn(), madness::print(), propagate(), 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(), madness::FunctionDefaults< NDIM >::set_truncate_on_project(), InputParameters::thresh, madness::Function< T, NDIM >::truncate(), V(), madness::wall_time(), wave_function_exists(), wave_function_store(), ydipole(), and zdipole().

Referenced by madness::SeparatedConvolution< Q, NDIM >::apply_transformation(), madness::SeparatedConvolution< Q, NDIM >::apply_transformation2(), main(), and BoysLocalization::operator()().

doplot()

void doplot	(	World &	world,
		int	step,
		const complex_functionT &	psi,
		double	Lplot,
		long	numpt,
		const char *	fname
	)

References madness::_(), madness::print(), madness::World::rank(), and madness::wall_time().

Referenced by propagate().

dVdx()

static double dVdx ( const coordT &  r )

static

References InputParameters::cut, d_smoothed_potential(), InputParameters::natom, param, InputParameters::R, madness::sum(), and InputParameters::Z.

Referenced by propagate().

dVdy()

static double dVdy ( const coordT &  r )

static

References InputParameters::cut, d_smoothed_potential(), InputParameters::natom, param, InputParameters::R, madness::sum(), and InputParameters::Z.

Referenced by propagate().

dVdz()

static double dVdz ( const coordT &  r )

static

References InputParameters::cut, d_smoothed_potential(), InputParameters::natom, param, InputParameters::R, madness::sum(), and InputParameters::Z.

Referenced by propagate().

energy()

template<typename T >

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

References madness::Function< T, NDIM >::clear(), madness::Function< T, NDIM >::compress(), madness::WorldGopInterface::fence(), madness::World::gop, madness::inner(), myreal(), potn(), psi(), and T().

Referenced by doit(), and print_stats().

guess1s()

static double guess1s ( const coordT &  r )

static

References InputParameters::cut, InputParameters::natom, param, InputParameters::R, madness::sum(), Z, and InputParameters::Z.

Referenced by doit().

guess2s()

static double guess2s ( const coordT &  r )

static

References InputParameters::cut, InputParameters::natom, param, InputParameters::R, madness::sum(), Z, and InputParameters::Z.

Referenced by doit().

laser()

double laser

(

double

t

)

References InputParameters::F, InputParameters::ncycle, InputParameters::omega, param, and madness::constants::pi.

Referenced by print_stats(), and propagate().

line_plot()

void line_plot	(	World &	world,
		int	step,
		complex_functionT &	psi
	)

References madness::f, madness::WorldGopInterface::fence(), madness::World::gop, InputParameters::Llarge, param, psi(), madness::World::rank(), madness::World::size(), madness::WorldGopInterface::sum(), v, and wave_function_filename().

Referenced by propagate().

loadbal()

void loadbal	(	World &	world,
		functionT &	potn,
		complex_functionT &	psi
	)

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

Referenced by propagate(), and test().

main()

int main	(	int	argc,
		char **	argv
	)

References SafeMPI::COMM_WORLD, doit(), e(), madness::error(), madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), madness::print(), madness::print_stats(), and madness::startup().

make_exp()

complex_functionT make_exp	(	double	t,
		const functionT &	v
	)

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

myreal() [1/2]

double myreal

(

const double_complex &

t

)

References madness::real().

myreal() [2/2]

double myreal

(

double

t

)

Referenced by doit(), and energy().

operator<<()

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

References p().

preloadbal()

void preloadbal	(	World &	world,
		functionT &	potn,
		complex_functionT &	psi
	)

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

Referenced by propagate().

print_stats()

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 std::abs(), energy(), madness::inner(), laser(), madness::detail::norm(), psi(), psi0(), madness::World::rank(), madness::real(), v, and madness::wall_time().

Referenced by main().

print_stats_header()

void print_stats_header

(

World &

world

)

References madness::World::rank().

Referenced by propagate().

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::Function< T, NDIM >::compress(), madness::copy(), ctarget, InputParameters::cut, doplot(), dVdx(), dVdy(), dVdz(), expV(), madness::WorldGopInterface::fence(), madness::Function< T, NDIM >::gaxpy(), madness::World::gop, InputParameters::k, InputParameters::L, laser(), line_plot(), InputParameters::Llarge, loadbal(), InputParameters::Lsmall, madness::make_exp(), InputParameters::ndump, InputParameters::nloadbal, InputParameters::nplot, InputParameters::nprint, param, madness::constants::pi, potn(), preloadbal(), madness::print(), madness::print_stats(), print_stats_header(), psi(), psi0(), madness::qm_1d_free_particle_propagator(), madness::World::rank(), InputParameters::target_time, tcrit, InputParameters::thresh, trotter(), madness::Function< T, NDIM >::truncate(), InputParameters::tScale, V(), madness::wall_time(), wave_function_large_plot_filename(), wave_function_load(), wave_function_small_plot_filename(), wave_function_store(), xdipole(), ydipole(), zdipole(), and zero_field_time.

Referenced by doit().

smoothed_potential()

static double smoothed_potential ( double  r )

static

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

trotter()

complex_functionT trotter	(	World &	world,
		const complex_functionT &	expV,
		const complex_operatorT *	G,
		const complex_functionT &	psi0
	)

References madness::APPLY(), expV(), param, madness::print(), psi0(), madness::World::rank(), madness::Function< T, NDIM >::size(), InputParameters::thresh, and madness::Function< T, NDIM >::truncate().

Referenced by propagate().

V()

static double V ( const coordT &  r )

static

References InputParameters::cut, InputParameters::natom, param, InputParameters::R, madness::smoothed_potential(), madness::sum(), and InputParameters::Z.

Referenced by madness::HartreeFock< T, NDIM >::HartreeFock(), madness::HartreeFockNuclearPotentialOp< T, NDIM >::HartreeFockNuclearPotentialOp(), madness::TDHF::apply_G(), compute_energy(), dft_xc_lda_ene(), dft_xc_lda_V(), dnuclear_anchor_test(), doit(), energy(), madness::GMRES(), iterate(), DF::iterate(), madness::CC2::iterate_singles(), madness::TDHF::iterate_vectors(), madness::jacobi(), jacobi(), main(), make_Hd(), make_Hv(), madness::TDHF::make_perturbed_fock_matrix(), madness::TDHF::make_potentials(), nuclear_anchor_test(), madness::NuclearCorrelationFactor::square_times_V_functor::operator()(), madness::TDHF::orthonormalize(), propagate(), madness::Nemo::solve_cphf(), madness::syev(), madness::sygv(), madness::sygvp(), test_fock(), madness::test_syev(), and madness::test_sygv().

wave_function_exists()

bool wave_function_exists	(	World &	world,
		int	step
	)

References madness::archive::BaseParallelArchive< BinaryFstreamInputArchive >::exists(), and wave_function_filename().

Referenced by doit().

wave_function_filename()

const char* wave_function_filename

(

int

step

)

References param, and InputParameters::prefix.

Referenced by line_plot(), wave_function_exists(), wave_function_load(), and wave_function_store().

wave_function_large_plot_filename()

const char* wave_function_large_plot_filename

(

int

step

)

References param, and InputParameters::prefix.

Referenced by propagate().

wave_function_load()

complex_functionT wave_function_load	(	World &	world,
		int	step
	)

References psi(), and wave_function_filename().

Referenced by propagate().

wave_function_small_plot_filename()

const char* wave_function_small_plot_filename

(

int

step

)

References param, and InputParameters::prefix.

Referenced by propagate().

wave_function_store()

void wave_function_store	(	World &	world,
		int	step,
		const complex_functionT &	psi
	)

References InputParameters::nio, param, psi(), and wave_function_filename().

Referenced by doit(), and propagate().

xdipole()

double xdipole

(

const coordT &

r

)

Referenced by propagate().

ydipole()

double ydipole

(

const coordT &

r

)

Referenced by doit(), and propagate().

zdipole()

double zdipole

(

const coordT &

r

)

Referenced by doit(), and propagate().

Variable Documentation

param

InputParameters param

Referenced by Calculation::Calculation(), madness::Diamagnetic_potential_factor::Diamagnetic_potential_factor(), madness::SCFProtocol::SCFProtocol(), molresponse::write_response_input::write_response_input(), molresponse::write_test_input::write_test_input(), madness::write_test_input::write_test_input(), write_test_input::write_test_input(), madness::TDHF::analyze(), Calculation::calc_deriv(), madness::CCConvolutionOperator< T, NDIM >::CCConvolutionOperatorPtr(), madness::CCConvolutionOperatorPtr(), madness::NemoBase::check_convergence(), chin_chen(), Calculation::compute_residuals(), converge(), converge2s(), dnuclear_anchor_test(), doit(), dVdx(), dVdy(), dVdz(), guess1s(), guess2s(), laser(), line_plot(), madness::archive::ArchiveLoadImpl< ParallelInputArchive< archiveT >, CCPairFunction< T, NDIM > >::load(), main(), Calculation::make_reference(), nuclear_anchor_test(), madness::MolecularEnergy::output_calc_info_schema(), madness::SCF::output_calc_info_schema(), madness::plot_plane(), madness::CC2::print_parameters(), madness::Molecule::print_parameters(), madness::TDHF::print_parameters(), madness::Zcis::print_parameters(), madness::QCCalculationParametersBase::print_to_string(), propagate(), Calculation::set_protocol(), test_capitalization(), test_comment_lines(), test_derived(), test_empty_lines(), test_fock(), test_nemo(), test_not_allowed(), test_read_restartaodata(), test_read_restartdata(), test_serialize(), test_trailing_characters(), test_type_conversion1(), test_type_conversion2(), test_type_conversion3(), test_type_conversion4(), test_type_conversion5(), test_type_conversion6(), test_type_conversion7(), test_type_conversion8(), trotter(), Calculation::update(), V(), wave_function_filename(), wave_function_large_plot_filename(), wave_function_small_plot_filename(), wave_function_store(), molresponse::write_test_input::write_to_test_input(), molresponse::write_response_input::write_to_test_input(), and madness::write_test_input::write_to_test_input().

zero_field_time

double zero_field_time

static

Referenced by propagate().