oep.cc File Reference

optimized effective potentials for DFT More...

#include <chem/mp2.h>
#include <madness/mra/operator.h>
#include <madness/mra/mra.h>
#include <madness/mra/lbdeux.h>

Include dependency graph for oep.cc:

Typedefs
typedef Tensor< double >	tensorT

Functions
template<size_t NDIM>
void	draw_line (World &world, Function< double, NDIM > &pair, const std::string restart_name)
template<size_t NDIM>
void	save_function (World &world, Function< double, NDIM > &pair, const std::string name)
template<size_t NDIM>
void	load_function (World &world, Function< double, NDIM > &pair, const std::string name)
template<size_t NDIM>
void	draw_plane (World &world, Function< double, NDIM > &function, const std::string restart_name)
void	plot (const real_function_3d &f, const std::string filename, const long k)
void	plot_radial_density (const real_function_3d &rho, const std::string filename, const tensorT &grid)
void	plot_radial_function (const real_function_3d &rho, const std::string filename, const tensorT &grid)
void	compute_energy (World &world, const real_function_3d &psi, const real_function_3d &pot, double &ke, double &pe)
double	iterate (World &world, const real_function_3d &VV, real_function_3d &psi, double &eps)
	apply the Green's function on V*psi, update psi and the energy More...
void	orthogonalize (std::vector< real_function_3d > &orbitals, const int ii)
	orthogonalize orbital i against all other orbitals More...
void	solve (World &world, const real_function_3d &potential, const double thresh, tensorT &eps, std::vector< real_function_3d > &orbitals)
	solve the residual equations More...
void	update_potential (World &world, real_function_3d &potential, const real_function_3d &density, const real_function_3d &refdens, const HartreeFock &hf)
	given the density and the trial potential, update the potential to yield the density More...
int	main (int argc, char **argv)

Detailed Description

optimized effective potentials for DFT

The source is here.

Typedef Documentation

typedef Tensor<double> tensorT

Function Documentation

void compute_energy	(	World &	world,
		const real_function_3d &	psi,
		const real_function_3d &	pot,
		double &	ke,
		double &	pe
	)

References madness::inner(), madness::World::rank(), and madness::wall_time().

template<size_t NDIM>

void draw_line	(	World &	world,
		Function< double, NDIM > &	pair,
		const std::string	restart_name
	)

References madness::trajectory< NDIM >::line2().

template<size_t NDIM>

void draw_plane	(	World &	world,
		Function< double, NDIM > &	function,
		const std::string	restart_name
	)

References madness::f, madness::FunctionDefaults< NDIM >::get_cell_width(), MADNESS_EXCEPTION, madness::World::rank(), and madness::scale().

double iterate	(	World &	world,
		const real_function_3d &	VV,
		real_function_3d &	psi,
		double &	eps
	)

apply the Green's function on V*psi, update psi and the energy

Returns

the error norm of the orbital

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

Referenced by solve().

template<size_t NDIM>

void load_function	(	World &	world,
		Function< double, NDIM > &	pair,
		const std::string	name
	)

References madness::print(), madness::Function< T, NDIM >::print_size(), and madness::World::rank().

Referenced by main().

int main	(	int	argc,
		char **	argv
	)

References madness::abs(), madness::SCF::aeps, madness::SCF::amo, madness::SCF::aocc, SafeMPI::COMM_WORLD, madness::copy(), madness::error(), madness::finalize(), madness::HartreeFock< T, NDIM >::get_calc(), madness::Function< T, NDIM >::get_impl(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::initialize(), load_function(), MADNESS_EXCEPTION, madness::SCF::make_density(), madness::matrix_inner(), madness::SCF::molecule, madness::norm2(), madness::Molecule::nuclear_repulsion_energy(), plot_radial_density(), plot_radial_function(), madness::SCF::potentialmanager, prefix, madness::print(), madness::World::rank(), save_function(), madness::FunctionDefaults< NDIM >::set_max_refine_level(), solve(), madness::startup(), thresh, madness::Function< T, NDIM >::trace(), madness::Function< T, NDIM >::truncate(), update_potential(), madness::HartreeFock< T, NDIM >::value(), and madness::wall_time().

void orthogonalize	(	std::vector< real_function_3d > &	orbitals,
		const int	ii
	)

orthogonalize orbital i against all other orbitals

References madness::inner(), and madness::Function< T, NDIM >::norm2().

Referenced by solve().

void plot	(	const real_function_3d &	f,
		const std::string	filename,
		const long	k
	)

References madness::f, and madness::vec().

void plot_radial_density	(	const real_function_3d &	rho,
		const std::string	filename,
		const tensorT &	grid
	)

References madness::vec().

Referenced by main().

void plot_radial_function	(	const real_function_3d &	rho,
		const std::string	filename,
		const tensorT &	grid
	)

References madness::vec().

Referenced by main().

template<size_t NDIM>

void save_function	(	World &	world,
		Function< double, NDIM > &	pair,
		const std::string	name
	)

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

Referenced by main(), and solve().

void solve	(	World &	world,
		const real_function_3d &	potential,
		const double	thresh,
		tensorT &	eps,
		std::vector< real_function_3d > &	orbitals
	)

solve the residual equations

Parameters

[in]	potential	the effective potential
[in]	thresh	the threshold for the error in the orbitals
[in,out]	eps	guesses for the orbital energies
[in,out]	orbitals	the first n roots of the equation

References madness::error(), iterate(), orthogonalize(), madness::print(), madness::World::rank(), and save_function().

Referenced by main().

void update_potential	(	World &	world,
		real_function_3d &	potential,
		const real_function_3d &	density,
		const real_function_3d &	refdens,
		const HartreeFock &	hf
	)

given the density and the trial potential, update the potential to yield the density

Parameters

[in]	world	the world
	in/out]	potential the potential to be updated
[in]	density	the density
[in]	refdens	the reference density, or target densiy

References madness::truncate().

Referenced by main().