newsolver.cc File Reference

#include <madness/mra/mra.h>
#include <madness/mra/operator.h>
#include <madness/mra/nonlinsol.h>

Include dependency graph for newsolver.cc:

Classes
struct	allocator
struct	F

Functions
static double	guess (const coord_3d &r)
double	inner (const F &a, const F &b)
double	iterate_excite (World &world, NonlinearSolver &solver, real_function_3d &V, real_function_3d &psi, real_function_3d &dpsi, double &eps, real_function_3d &ri)
double	iterate_ground (World &world, NonlinearSolver &solver, real_function_3d &V, real_function_3d &psi, double &eps)
template<class solverT >
double	iterate_xy (World &world, solverT &solver, const real_function_3d &V, const real_function_3d &psi, double &eps, const real_function_3d &ri, real_function_3d &x, real_function_3d &y, const double omega)
	solve the dynamic response equations More...
int	main (int argc, char **argv)
double	rifunction (const coord_3d &r)
static double	V (const coord_3d &r)

Variables
static const long	k = 8
static const double	L = 64.0*R
static const double	R = 1.4
static const double	thresh = 1e-5

Function Documentation

guess()

static double guess ( const coord_3d &  r )

static

References e(), and R.

Referenced by main().

inner()

double inner	(	const F &	a,
		const F &	b
	)

References a, b, and madness::inner().

iterate_excite()

double iterate_excite	(	World &	world,
		NonlinearSolver &	solver,
		real_function_3d &	V,
		real_function_3d &	psi,
		real_function_3d &	dpsi,
		double &	eps,
		real_function_3d &	ri
	)

References madness::BSHOperator3D(), madness::CoulombOperator(), e(), madness::Function< T, NDIM >::norm2(), op(), madness::print(), psi(), madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::truncate(), madness::NonlinearSolverND< NDIM >::update(), and V().

Referenced by main().

iterate_ground()

double iterate_ground	(	World &	world,
		NonlinearSolver &	solver,
		real_function_3d &	V,
		real_function_3d &	psi,
		double &	eps
	)

References madness::BSHOperator3D(), e(), madness::inner(), madness::detail::norm(), madness::Function< T, NDIM >::norm2(), op(), madness::print(), psi(), madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::truncate(), madness::NonlinearSolverND< NDIM >::update(), and V().

Referenced by main().

iterate_xy()

template<class solverT >

double iterate_xy	(	World &	world,
		solverT &	solver,
		const real_function_3d &	V,
		const real_function_3d &	psi,
		double &	eps,
		const real_function_3d &	ri,
		real_function_3d &	x,
		real_function_3d &	y,
		const double	omega
	)

solve the dynamic response equations

Parameters

[in]	world	the world
[in]	solver	the KAIN solver
[in]	V	the local potential (here: V_nuc + 1/2 J )
[in]	psi	the orbital
[in]	eps	orbital energy for psi
[in]	ri	the external perturbation (here: z)
[in,out]	x	the x part of the response vector
[in,out]	y	the y part of the response vector
[in]	omega	the frequency of the external perturbation

Returns

the current error in the residual of the response equations

References madness::BSHOperator3D(), madness::CoulombOperator(), e(), F, madness::inner(), madness::norm2(), omega, madness::print(), psi(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::truncate(), V(), F::x, and F::y.

Referenced by main().

main()

int main	(	int	argc,
		char **	argv
	)

References allocator(), axis, bufsize, SafeMPI::COMM_WORLD, madness::CoulombOperator(), e(), e1(), madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, guess(), madness::initialize(), madness::inner(), iterate_excite(), iterate_ground(), iterate_xy(), k, L, omega, op(), madness::plot_line(), potential(), madness::print(), psi(), R, madness::World::rank(), rifunction(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_initial_level(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_refine(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), madness::square(), madness::startup(), thresh, and V().

rifunction()

double rifunction

(

const coord_3d &

r

)

Referenced by main().

V()

static double V ( const coord_3d &  r )

static

References e(), and R.

Referenced by iterate_excite(), iterate_ground(), iterate_xy(), and main().

Variable Documentation

k

const long k = 8

static

Referenced by main().

L

const double L = 64.0*R

static

Referenced by main().

R

const double R = 1.4

static

Referenced by guess(), main(), and V().

thresh

const double thresh = 1e-5

static

Referenced by main().