newsolver_lda.cc File Reference

#include <type_traits>
#include <madness/mra/mra.h>
#include <madness/mra/operator.h>
#include <madness/mra/nonlinsol.h>
#include <madness/mra/lbdeux.h>
#include <madness/mra/qmprop.h>
#include <madness/misc/misc.h>
#include <madness/misc/ran.h>
#include <madness/tensor/systolic.h>
#include <madness/tensor/solvers.h>
#include <madness/tensor/elem.h>
#include <madness/chem/xcfunctional.h>
#include <madness/mra/legendre.h>

Include dependency graph for newsolver_lda.cc:

Typedefs
typedef Function< std::complex< double >, 3 >	complex_functionT
typedef Convolution1D< double_complex >	complex_operatorT
typedef Vector< double, 3 >	coordT
typedef std::vector< complex_functionT >	cvecfuncT
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::pair< vecfuncT, vecfuncT >	pairvecfuncT
typedef std::shared_ptr< WorldDCPmapInterface< Key< 3 > > >	pmapT
typedef std::shared_ptr< operatorT>	poperatorT
typedef std::vector< pairvecfuncT >	subspaceT
typedef Tensor< double >	tensorT
typedef std::vector< functionT >	vecfuncT

Functions
static double	guess (const coord_3d &r)
double	iterate_excite (World &world, NonlinearSolver &solver, functionT &V, functionT &psi, functionT &dpsi, double &eps, functionT &ri)
double	iterate_ground (World &world, NonlinearSolver &solver, functionT &V, functionT &psi, double &eps)
int	main (int argc, char **argv)
double	make_dft_energy (World &world, const vecfuncT &vf, int ispin)
functionT	make_dft_kernel (World &world, const vecfuncT &vf, int ispin, int what)
functionT	make_dft_potential (World &world, const vecfuncT &vf, int ispin, int what)
double	rifunction (const coord_3d &r)
static double	V (const coord_3d &r)

Variables
std::vector< std::shared_ptr< real_derivative_3d > >	gradop
static const long	k = 8
static const double	L = 50.0
static const int	maxiter =10
static const int	maxiterp =10
static const double	thresh = 1e-5
XCfunctional	xc

Typedef Documentation

complex_functionT

typedef Function<std::complex<double>,3> complex_functionT

complex_operatorT

typedef Convolution1D<double_complex> complex_operatorT

coordT

typedef Vector<double,3> coordT

cvecfuncT

typedef std::vector<complex_functionT> cvecfuncT

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

pairvecfuncT

typedef std::pair<vecfuncT,vecfuncT> pairvecfuncT

pmapT

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

poperatorT

typedef std::shared_ptr<operatorT> poperatorT

subspaceT

typedef std::vector<pairvecfuncT> subspaceT

tensorT

typedef Tensor<double> tensorT

vecfuncT

typedef std::vector<functionT> vecfuncT

Function Documentation

guess()

static double guess ( const coord_3d &  r )

static

References e().

Referenced by main().

iterate_excite()

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

References madness::BSHOperator3D(), madness::CoulombOperator(), e(), madness::inner(), make_dft_kernel(), madness::Function< T, NDIM >::norm2(), op(), madness::constants::pi, psi(), madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::truncate(), and V().

Referenced by main().

iterate_ground()

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

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

Referenced by main().

main()

int main	(	int	argc,
		char **	argv
	)

References axis, SafeMPI::COMM_WORLD, madness::CoulombOperator(), madness::CoulombOperatorPtr(), e(), e1(), madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, gradop, guess(), madness::XCfunctional::initialize(), madness::initialize(), madness::inner(), iterate_excite(), iterate_ground(), iterate_xy(), k, L, make_dft_energy(), make_dft_potential(), maxiter, maxiterp, omega, op(), madness::plot_line(), potential(), madness::print(), psi(), madness::World::rank(), madness::Function< T, NDIM >::reconstruct(), rifunction(), madness::Function< T, NDIM >::scale(), 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, madness::Function< T, NDIM >::truncate(), V(), and xc.

make_dft_energy()

double make_dft_energy	(	World &	world,
		const vecfuncT &	vf,
		int	ispin
	)

References madness::Function< T, NDIM >::trace(), and xc.

Referenced by main().

make_dft_kernel()

functionT make_dft_kernel	(	World &	world,
		const vecfuncT &	vf,
		int	ispin,
		int	what
	)

References xc.

Referenced by iterate_excite().

make_dft_potential()

functionT make_dft_potential	(	World &	world,
		const vecfuncT &	vf,
		int	ispin,
		int	what
	)

References xc.

Referenced by main().

rifunction()

double rifunction

(

const coord_3d &

r

)

Referenced by main().

V()

static double V ( const coord_3d &  r )

static

References e().

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

Variable Documentation

gradop

std::vector< std::shared_ptr<real_derivative_3d> > gradop

Referenced by main().

k

const long k = 8

static

Referenced by main().

L

const double L = 50.0

static

Referenced by main().

maxiter

const int maxiter =10

static

Referenced by main().

maxiterp

const int maxiterp =10

static

Referenced by main().

thresh

const double thresh = 1e-5

static

Referenced by main().

xc

XCfunctional xc

Referenced by madness::Solver< T, NDIM >::apply_hf_exchange3(), madness::Solver< T, NDIM >::apply_hf_exchange4(), madness::Solver< T, NDIM >::apply_potential(), WSTFunctional::apply_xc(), madness::XCOperator< T, NDIM >::apply_xc_kernel(), madness::bgq_mtxmq_padded(), madness::Coulomb< double, 3 >::compute_density(), madness::XCOperator< T, NDIM >::compute_xc_energy(), madness::TDHF::get_tda_potential(), main(), main(), main(), madness::TDHF::make_cis_matrix(), make_dft_energy(), WSTFunctional::make_dft_energy(), make_dft_kernel(), make_dft_potential(), WSTFunctional::make_dft_potential(), mtxmq(), mtxmq(), mtxmq(), madness::Nuclear< double, 3 >::operator()(), madness::ParametrizedExchange::operator()(), madness::XCOperator< T, NDIM >::prep_xc_args(), madness::XCOperator< T, NDIM >::prep_xc_args_response(), madness::InitParameters::read(), madness::MolecularOrbitals< T, NDIM >::read_restartdata(), madness::MolecularOrbitals< T, NDIM >::save_restartdata(), madness::Nemo::solve_cphf(), test_slater_exchange(), and test_XCOperator().