extra.h File Reference

#include "wavef.h"

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Classes
struct	InputParameters
struct	WF
class	LevelPmap

Functions
std::ostream &	operator<< (std::ostream &s, const InputParameters &p)
const char *	wave_function_filename (int step)
bool	wave_function_exists (World &world, int step)
void	wave_function_store (World &world, int step, const complex_functionT &psi)
complex_functionT	wave_function_load (World &world, int step)
template<class T >
std::string	toString (const T &a)
void	loadDefaultBasis (World &world, std::vector< WF > &boundList, double Z)
void	loadList (World &world, std::vector< std::string > &boundList, std::vector< std::string > &unboundList)
complexd	zdipole (const vector3D &r)
void	projectZdip (World &world, std::vector< WF > stateList)
void	compare1F1 (World &world, double cutoff)
complexd	V (const vector3D &r)
double	myreal (double t)
double	myreal (const double_complex &t)
template<typename T >
double	energy (World &world, const Function< T, 3 > &psi, const Function< T, 3 > &potn)
void	converge (World &world, complex_functionT &potn, complex_functionT &psi, double &eps)
void	compareGroundState (World &world, double Z)
void	printBasis (World &world, double Z, double cutoff=10.0)
void	belkic (World &world, double cutoff)

Function Documentation

void belkic	(	World &	world,
		double	cutoff
	)

References ScatteringWF::Init(), madness::inner(), and PRINTLINE.

void compare1F1	(	World &	world,
		double	cutoff
	)

References ScatteringWF::aForm(), conhyp(), madness::f, I(), madness::imag(), k, PRINT, PRINTLINE, real(), and madness::vec().

void compareGroundState	(	World &	world,
		double	Z
	)

References madness::conj(), converge(), InputParameters::cut, energy(), madness::inner(), madness::Function< T, NDIM >::norm2(), PRINT, PRINTLINE, madness::World::rank(), InputParameters::read(), real(), madness::Function< T, NDIM >::scale(), InputParameters::thresh, madness::Function< T, NDIM >::truncate(), and V().

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

References madness::apply(), InputParameters::cut, madness::inner(), max, madness::detail::norm(), madness::Function< T, NDIM >::norm2(), op(), psi(), real(), madness::Function< T, NDIM >::scale(), sqrt(), InputParameters::thresh, and madness::Function< T, NDIM >::truncate().

Referenced by compareGroundState().

template<typename T >

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

References madness::Function< T, NDIM >::clear(), madness::Function< T, NDIM >::compress(), madness::WorldGopInterface::fence(), madness::World::gop, madness::inner(), myreal(), madness::Function< T, NDIM >::reconstruct(), and std::tr1::T().

Referenced by madness::SCF::analyze_vectors(), compareGroundState(), compute_energy_with_U(), compute_madelung_energy(), compute_madelung_energy_PWSCF(), iterate(), main(), madness::MP2::solve_residual_equations(), test_modified(), and madness::Nemo::value().

void loadDefaultBasis	(	World &	world,
		std::vector< WF > &	boundList,
		double	Z
	)

References PRINT, PRINTLINE, and toString().

void loadList	(	World &	world,
		std::vector< std::string > &	boundList,
		std::vector< std::string > &	unboundList
	)

References m, and PRINTLINE.

Referenced by main().

double myreal

(

double

t

)

Referenced by converge(), doit(), and energy().

double myreal

(

const double_complex &

t

)

References madness::real(), and real().

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

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

void printBasis	(	World &	world,
		double	Z,
		double	cutoff = 10.0
	)

References mpfr::cos(), madness::f, madness::imag(), k, PRINT, PRINTLINE, real(), mpfr::sin(), and madness::vec().

void projectZdip	(	World &	world,
		std::vector< WF >	stateList
	)

References madness::conj(), madness::Function< T, NDIM >::func, madness::inner(), PRINT, real(), and zdipole().

template<class T >

std::string toString

(

const T &

a

)

Referenced by loadDefaultBasis().

complexd V

(

const vector3D &

r

)

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

Referenced by compareGroundState().

bool wave_function_exists	(	World &	world,
		int	step
	)

const char* wave_function_filename

(

int

step

)

complex_functionT wave_function_load	(	World &	world,
		int	step
	)

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

complexd zdipole

(

const vector3D &

r

)

Referenced by projectZdip().