#include <madness/mra/mra.h>
#include "mentity.h"

Include dependency graph for ewald.cc:

Classes
class	MolecularNuclearChargeDensityFunctor

Typedefs
typedef Vector< double, 3 >	coordT

typedef Function< double, 3 >	rfunctionT

typedef FunctionFactory < double, 3 >	rfactoryT

typedef std::vector< rfunctionT >	rvecfuncT

typedef std::shared_ptr < FunctionFunctorInterface < double, 3 > >	rfunctorT

Functions
double	compute_volume ()

void	gen_ce (double mu, double xlo, double eps, Tensor< double > &c, Tensor< double > &e)

std::vector< Vector< double, 3 > >	generate_R_vectors (World &world, double maxRlen=50.0)

std::vector< Vector< double, 3 > >	generate_G_vectors (World &world, double maxGlen=15.0)

double	nuclear_potential (const Tensor< double > &c, const Tensor< double > &e, double r)

rfunctionT	make_nuclear_charge_density (World &world, const MolecularEntity &mentity, double thresh=1e-6)

rvecfuncT	make_nuclear_charge_density_individual (World &world, const MolecularEntity &mentity, double thresh)

void	test_gaussian_num_coeffs (int argc, char **argv)

void	compute_madelung_energy_PWSCF (World &world, MolecularEntity mentity, double alpha=8.5, double rmax=100.0, double gmax=100.0)

void	compute_madelung_energy (World &world, MolecularEntity mentity, double alpha=1.5, double rmax=200.0, double gmax=200.0)

void	test_gence (int argc, char **argv)

void	test_gence2 (int argc, char **argv)

void	test_nuclear_potential2 (int argc, char **argv)

void	test_nuclear_potential (int argc, char **argv)

void	test_nuclear_potential3 (int argc, char **argv)

void	test_nuclear_potential_big_unit_cell (int argc, char **argv)

void	test_G_R_vectors (int argc, char **argv)

void	test_nuclear_energy (int argc, char **argv)

int	main (int argc, char **argv)

Typedef Documentation

typedef Vector<double,3> coordT

typedef FunctionFactory<double,3> rfactoryT

typedef Function<double,3> rfunctionT

typedef std::shared_ptr< FunctionFunctorInterface<double,3> > rfunctorT

typedef std::vector<rfunctionT> rvecfuncT

Function Documentation

void compute_madelung_energy	(	World &	world,
		MolecularEntity	mentity,
		double	alpha = `1.5`,
		double	rmax = `200.0`,
		double	gmax = `200.0`
	)

References compute_volume(), energy(), mpfr::erfc(), mpfr::exp(), generate_G_vectors(), generate_R_vectors(), MolecularEntity::get_atom(), madness::imag(), MolecularEntity::natom(), madness::constants::pi, madness::Atom::q, madness::World::rank(), real(), sqrt(), MolecularEntity::total_nuclear_charge(), madness::vec(), madness::Atom::x, madness::Atom::y, and madness::Atom::z.

void compute_madelung_energy_PWSCF	(	World &	world,
		MolecularEntity	mentity,
		double	alpha = `8.5`,
		double	rmax = `100.0`,
		double	gmax = `100.0`
	)

double compute_volume ( )

Referenced by compute_madelung_energy(), and compute_madelung_energy_PWSCF().

void gen_ce	(	double	mu,
		double	xlo,
		double	eps,
		Tensor< double > &	c,
		Tensor< double > &	e
	)

References mpfr::exp(), mpfr::floor(), mpfr::log(), mpfr::log10(), madness::constants::pi, madness::print(), sqrt(), and std::tr1::T().

Referenced by test_gence().

std::vector< Vector<double,3> > generate_G_vectors	(	World &	world,
		double	maxGlen = `15.0`
	)

References madness::constants::pi, madness::print(), madness::World::rank(), sqrt(), and madness::vec().

Referenced by compute_madelung_energy(), compute_madelung_energy_PWSCF(), and test_G_R_vectors().

std::vector< Vector<double,3> > generate_R_vectors	(	World &	world,
		double	maxRlen = `50.0`
	)

References madness::print(), madness::World::rank(), sqrt(), and madness::vec().

Referenced by compute_madelung_energy(), compute_madelung_energy_PWSCF(), and test_G_R_vectors().

int main	(	int	argc,
		char **	argv
	)

References test_nuclear_potential3().

rfunctionT make_nuclear_charge_density	(	World &	world,
		const MolecularEntity &	mentity,
		double	thresh = `1e-6`
	)

References MolecularEntity::get_atom(), MolecularEntity::natom(), thresh, madness::Atom::x, madness::Atom::y, and madness::Atom::z.

Referenced by test_nuclear_potential(), test_nuclear_potential3(), and test_nuclear_potential_big_unit_cell().

rvecfuncT make_nuclear_charge_density_individual	(	World &	world,
		const MolecularEntity &	mentity,
		double	thresh
	)

References MolecularEntity::get_atom(), m, MolecularEntity::natom(), madness::Atom::x, madness::Atom::y, and madness::Atom::z.

double nuclear_potential	(	const Tensor< double > &	c,
		const Tensor< double > &	e,
		double	r
	)

References mpfr::exp(), and mu.

Referenced by test_gence2().

void test_G_R_vectors	(	int	argc,
		char **	argv
	)

References SafeMPI::COMM_WORLD, madness::error(), mpfr::exp(), madness::finalize(), generate_G_vectors(), generate_R_vectors(), madness::imag(), madness::initialize(), madness::print(), madness::World::rank(), and madness::startup().

void test_gaussian_num_coeffs	(	int	argc,
		char **	argv
	)

References madness::BC_PERIODIC, SafeMPI::COMM_WORLD, madness::error(), madness::finalize(), madness::initialize(), mpfr::log(), madness::Function< T, NDIM >::max_nodes(), madness::constants::pi, madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_bc(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::startup(), and madness::Function< T, NDIM >::trace().

void test_gence	(	int	argc,
		char **	argv
	)

References c, mpfr::exp(), gen_ce(), and mu.

void test_gence2	(	int	argc,
		char **	argv
	)

References c, nuclear_potential(), and madness::constants::pi.

void test_nuclear_energy	(	int	argc,
		char **	argv
	)

References MolecularEntity::add_atom(), madness::BC_PERIODIC, MolecularEntity::center(), SafeMPI::COMM_WORLD, compute_madelung_energy_PWSCF(), madness::error(), madness::finalize(), madness::initialize(), MolecularEntity::print(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_bc(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), and madness::startup().

void test_nuclear_potential	(	int	argc,
		char **	argv
	)

References MolecularEntity::add_atom(), madness::apply(), madness::BC_PERIODIC, MolecularEntity::center(), SafeMPI::COMM_WORLD, madness::error(), madness::finalize(), madness::initialize(), make_nuclear_charge_density(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_bc(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::startup(), MolecularEntity::total_nuclear_charge(), and madness::Function< T, NDIM >::trace().

void test_nuclear_potential2	(	int	argc,
		char **	argv
	)

References MolecularEntity::add_atom(), madness::BC_FREE, c, MolecularEntity::center(), SafeMPI::COMM_WORLD, madness::error(), madness::finalize(), madness::initialize(), MolecularEntity::print(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_bc(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), sqrt(), and madness::startup().

void test_nuclear_potential3	(	int	argc,
		char **	argv
	)

References MolecularEntity::add_atom(), madness::apply(), madness::BC_PERIODIC, MolecularEntity::center(), SafeMPI::COMM_WORLD, madness::error(), madness::finalize(), madness::initialize(), make_nuclear_charge_density(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_bc(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), and madness::startup().

Referenced by main().

void test_nuclear_potential_big_unit_cell	(	int	argc,
		char **	argv
	)

Classes

Typedefs

Functions

Typedef Documentation

Function Documentation