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

Include dependency graph for ewald.cc:

Classes
class	EwaldNuclearPotentialFunctor

class	GaussianFunctor

class	MolecularNuclearChargeDensityFunctor

class	MolecularNuclearPotentialFunctor2

class	OnesFunctor

struct	vectorLengthFunctor

Typedefs
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

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

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

double	compute_volume ()

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

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

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

int	main (int argc, char **argv)

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)

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

void	test_G_R_vectors (int argc, char **argv)

void	test_gaussian_num_coeffs (int argc, char **argv)

void	test_gence (int argc, char **argv)

void	test_gence2 (int argc, char **argv)

void	test_nuclear_energy (int argc, char **argv)

void	test_nuclear_potential (int argc, char **argv)

void	test_nuclear_potential2 (int argc, char **argv)

void	test_nuclear_potential3 (int argc, char **argv)

void	test_nuclear_potential_big_unit_cell (int argc, char **argv)

Variables
static double	L = 6.5

Typedef Documentation

◆ coordT

typedef Vector<double,3> coordT

◆ rfactoryT

typedef FunctionFactory<double,3> rfactoryT

◆ rfunctionT

typedef Function<double,3> rfunctionT

◆ rfunctorT

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

◆ rvecfuncT

typedef std::vector<rfunctionT> rvecfuncT

Function Documentation

◆ compute_madelung_energy()

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

References std::abs(), alpha, compute_volume(), energy, G2, generate_G_vectors(), generate_R_vectors(), MolecularEntity::get_atom(), madness::imag(), MolecularEntity::natom(), madness::constants::pi, madness::Atom::q, madness::World::rank(), madness::real(), MolecularEntity::total_nuclear_charge(), v, madness::Atom::x, madness::Atom::y, and madness::Atom::z.

◆ compute_madelung_energy_PWSCF()

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

◆ compute_volume()

double compute_volume ( )

References L.

Referenced by compute_madelung_energy(), compute_madelung_energy_PWSCF(), EwaldNuclearPotentialFunctor::do_G_sum_v1(), EwaldNuclearPotentialFunctor::do_G_sum_v2(), and EwaldNuclearPotentialFunctor::do_R_sum_v1().

◆ gen_ce()

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

References std::abs(), c, e(), h(), mu, madness::constants::pi, madness::print(), and T().

Referenced by test_gence().

◆ generate_G_vectors()

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

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

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

◆ generate_R_vectors()

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

References L, madness::print(), and madness::World::rank().

Referenced by EwaldNuclearPotentialFunctor::EwaldNuclearPotentialFunctor(), MolecularNuclearPotentialFunctor2::MolecularNuclearPotentialFunctor2(), compute_madelung_energy(), compute_madelung_energy_PWSCF(), and test_G_R_vectors().

◆ main()

int main	(	int	argc,
		char **	argv
	)

References test_nuclear_potential3().

◆ make_nuclear_charge_density()

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

References MolecularEntity::get_atom(), L, 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().

◆ make_nuclear_charge_density_individual()

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

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

◆ nuclear_potential()

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

References c, e(), and mu.

Referenced by madness::Znemo::compute_energy(), MolecularNuclearPotentialFunctor2::operator()(), and test_gence2().

◆ test_G_R_vectors()

void test_G_R_vectors	(	int	argc,
		char **	argv
	)

References std::abs(), SafeMPI::COMM_WORLD, e(), madness::error(), madness::finalize(), generate_G_vectors(), generate_R_vectors(), madness::imag(), madness::initialize(), MADNESS_ASSERT, madness::print(), madness::World::rank(), and madness::startup().

◆ test_gaussian_num_coeffs()

void test_gaussian_num_coeffs	(	int	argc,
		char **	argv
	)

References madness::BC_PERIODIC, SafeMPI::COMM_WORLD, e(), madness::error(), madness::finalize(), madness::initialize(), L, madness::Function< T, NDIM >::max_nodes(), madness::constants::pi, pow(), 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().

◆ test_gence()

void test_gence	(	int	argc,
		char **	argv
	)

References std::abs(), c, e(), gen_ce(), and mu.

◆ test_gence2()

void test_gence2	(	int	argc,
		char **	argv
	)

References std::abs(), c, e(), L, lo, nuclear_potential(), and madness::constants::pi.

◆ test_nuclear_energy()

void test_nuclear_energy	(	int	argc,
		char **	argv
	)

References MolecularEntity::add_atom(), madness::BC_PERIODIC, MolecularEntity::center(), SafeMPI::COMM_WORLD, compute_madelung_energy_PWSCF(), e(), madness::error(), madness::finalize(), madness::initialize(), L, 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().

◆ test_nuclear_potential()

void test_nuclear_potential	(	int	argc,
		char **	argv
	)

◆ test_nuclear_potential2()

◆ test_nuclear_potential3()

void test_nuclear_potential3	(	int	argc,
		char **	argv
	)

◆ test_nuclear_potential_big_unit_cell()

void test_nuclear_potential_big_unit_cell	(	int	argc,
		char **	argv
	)

Variable Documentation

◆ L

double L = 6.5

static

Referenced by EwaldNuclearPotentialFunctor::EwaldNuclearPotentialFunctor(), compute_madelung_energy_PWSCF(), compute_volume(), generate_G_vectors(), generate_R_vectors(), make_nuclear_charge_density(), make_nuclear_charge_density_individual(), test_gaussian_num_coeffs(), test_gence2(), test_nuclear_energy(), test_nuclear_potential(), test_nuclear_potential2(), test_nuclear_potential3(), and test_nuclear_potential_big_unit_cell().

Classes

Typedefs

Functions

Variables