hedft.cc File Reference

#include <madness/mra/mra.h>
#include <madness/mra/operator.h>
#include "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 <chem/xcfunctional.h>
#include <madness/mra/legendre.h>

Include dependency graph for hedft.cc:

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

Functions
double	make_dft_energy (World &world, const vecfuncT &vf, int ispin)
functionT	make_dft_potential (World &world, const vecfuncT &vf, int ispin, int what)
double	iterate_ground (World &world, NonlinearSolver &solver, real_function_3d &V, real_function_3d &psi, double &eps)
int	main (int argc, char **argv)

Variables
std::vector< std::shared_ptr < real_derivative_3d > >	gradop
XCfunctional	xc

Typedef Documentation

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

Function Documentation

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

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

Referenced by main().

int main	(	int	argc,
		char **	argv
	)

References SafeMPI::COMM_WORLD, madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, gradop, guess(), madness::initialize(), madness::XCfunctional::initialize(), madness::inner(), madness::XCfunctional::is_gga(), iterate_ground(), k, make_dft_energy(), make_dft_potential(), madness::Function< T, NDIM >::norm2(), op(), potential(), madness::print(), psi(), madness::World::rank(), madness::reconstruct(), madness::Function< T, NDIM >::reconstruct(), madness::Function< T, NDIM >::refine_to_common_level(), 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(), and V().

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

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

Referenced by main().

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

Referenced by main().

Variable Documentation

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

Referenced by main().

XCfunctional xc

Referenced by madness::Solver< T, NDIM >::apply_potential(), madness::bgq_mtxmq_padded(), main(), and mtxmq().