testcosine.cc File Reference

#include <madness/mra/mra.h>
#include <madness/tensor/solvers.h>

Include dependency graph for testcosine.cc:

Classes
class	CosPotentialFunctor
class	ExpFunctor< Q >
class	ExpFunctor3d< Q >
class	PWFunctor

Typedefs
typedef SeparatedConvolution< double_complex, 3 >	coperatorT
typedef SeparatedConvolution< double, 3 >	operatorT
typedef std::shared_ptr< operatorT>	poperatorT

Functions
complex_function_3d	apply_periodic_bsh (World &world, const complex_function_3d &f, const double &kx, const double &ky, const double &kz, const double &energy, const double &L)
vector_complex_function_3d	apply_potential (const real_function_3d &potential, const vector_complex_function_3d &psi)
std::vector< coord_3d >	get_coeffs_pw (double maxKlen)
static const double_complex	I (0, 1)
int	main (int argc, char **argv)
vector_complex_function_3d	make_basis (World &world, double maxKlen)
tensor_complex	make_kinetic_matrix (World &world, const vector_complex_function_3d &v)
real_tensor	make_pw_matrix (const std::vector< coord_3d > &gvecs)
void	orthogonalize (World &world, vector_complex_function_3d &psi)
vector_complex_function_3d	update (World &world, const vector_complex_function_3d &psi, vector_complex_function_3d &vpsi, const tensor_real &e, int iter)

Variables
static const double	alpha = 2.5
static const double	kwavelet = 4
static const double	kx =0.5*twopi/L
static const double	ky =0.5*twopi/L
static const double	kz =0.5*twopi/L
static const double	L = 5.0
static const double	pi = constants::pi
static const double	thresh = 1e-2
static const int	truncate_mode = 0
static const double	twopi = 2.0*constants::pi

Typedef Documentation

coperatorT

typedef SeparatedConvolution<double_complex,3> coperatorT

operatorT

typedef SeparatedConvolution<double,3> operatorT

poperatorT

typedef std::shared_ptr<operatorT> poperatorT

Function Documentation

apply_periodic_bsh()

complex_function_3d apply_periodic_bsh	(	World &	world,
		const complex_function_3d &	f,
		const double &	kx,
		const double &	ky,
		const double &	kz,
		const double &	energy,
		const double &	L
	)

References madness::apply(), e(), energy, madness::f, madness::g, madness::FunctionDefaults< NDIM >::get_thresh(), I(), kx, ky, kz, L, op(), and madness::PeriodicBSHOperator3D().

Referenced by update().

apply_potential()

vector_complex_function_3d apply_potential	(	const real_function_3d &	potential,
		const vector_complex_function_3d &	psi
	)

References potential(), and psi().

Referenced by main().

get_coeffs_pw()

std::vector<coord_3d> get_coeffs_pw

(

double

maxKlen

)

References a, b, L, and pi.

I()

static const double_complex I ( 0  , 1    )

static

Referenced by apply_periodic_bsh(), make_basis(), and make_kinetic_matrix().

main()

int main	(	int	argc,
		char **	argv
	)

References madness::_(), std::abs(), apply_potential(), madness::BC_PERIODIC, c, SafeMPI::COMM_WORLD, madness::copy(), e(), madness::initialize(), kwavelet, L, make_basis(), make_kinetic_matrix(), madness::matrix_inner(), madness::print(), madness::project(), psi(), 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::FunctionDefaults< NDIM >::set_truncate_mode(), madness::startup(), madness::sygv(), thresh, madness::transform(), truncate_mode, update(), and v.

make_basis()

vector_complex_function_3d make_basis	(	World &	world,
		double	maxKlen
	)

References I(), L, madness::normalize(), pi, and twopi.

Referenced by main().

make_kinetic_matrix()

tensor_complex make_kinetic_matrix	(	World &	world,
		const vector_complex_function_3d &	v
	)

References madness::apply(), f1, f2, f3, I(), kx, ky, kz, madness::matrix_inner(), and v.

Referenced by main().

make_pw_matrix()

real_tensor make_pw_matrix

(

const std::vector< coord_3d > &

gvecs

)

References madness::abs(), alpha, e(), L, madness::Vector< T, N >::normf(), pi, and madness::BaseTensor::size().

orthogonalize()

void orthogonalize	(	World &	world,
		vector_complex_function_3d &	psi
	)

References madness::compress(), madness::Function< T, NDIM >::gaxpy(), madness::inner(), madness::Function< T, NDIM >::norm2(), psi(), and madness::Function< T, NDIM >::scale().

Referenced by update().

update()

vector_complex_function_3d update	(	World &	world,
		const vector_complex_function_3d &	psi,
		vector_complex_function_3d &	vpsi,
		const tensor_real &	e,
		int	iter
	)

References apply_periodic_bsh(), e(), madness::gaxpy(), k, kx, ky, kz, L, madness::norm2(), madness::normalize(), orthogonalize(), madness::print(), psi(), madness::World::rank(), madness::scale(), shift, and madness::truncate().

Referenced by MiniDFT::doit(), main(), QuasiNewton::optimize(), and QuasiNewton::set_update().

Variable Documentation

alpha

const double alpha = 2.5

static

Referenced by make_pw_matrix(), and CosPotentialFunctor::operator()().

kwavelet

const double kwavelet = 4

static

Referenced by MiniDFT::MiniDFT(), MiniDFT::doit(), and main().

kx

const double kx =0.5*twopi/L

static

Referenced by KPeriodicBSHOperator::KPeriodicBSHOperator(), KPeriodicBSHOperator::apply(), apply_periodic_bsh(), main(), madness::BasisFunctions::make_cartesian_guess(), make_kinetic_matrix(), madness::Solver< T, NDIM >::make_kinetic_matrix(), makeao_slow(), AtomicBasisFunctor< Q >::operator()(), and update().

ky

const double ky =0.5*twopi/L

static

Referenced by KPeriodicBSHOperator::KPeriodicBSHOperator(), KPeriodicBSHOperator::apply(), apply_periodic_bsh(), main(), madness::BasisFunctions::make_cartesian_guess(), make_kinetic_matrix(), madness::Solver< T, NDIM >::make_kinetic_matrix(), makeao_slow(), AtomicBasisFunctor< Q >::operator()(), and update().

kz

const double kz =0.5*twopi/L

static

Referenced by KPeriodicBSHOperator::KPeriodicBSHOperator(), KPeriodicBSHOperator::apply(), apply_periodic_bsh(), main(), madness::BasisFunctions::make_cartesian_guess(), make_kinetic_matrix(), madness::Solver< T, NDIM >::make_kinetic_matrix(), makeao_slow(), AtomicBasisFunctor< Q >::operator()(), and update().

L

const double L = 5.0

static

Referenced by apply_periodic_bsh(), get_coeffs_pw(), main(), make_basis(), make_pw_matrix(), CosPotentialFunctor::operator()(), and update().

pi

const double pi = constants::pi

static

Referenced by MolecularNuclearPotentialFunctor2::MolecularNuclearPotentialFunctor2(), madness::HartreeFock< T, NDIM >::calculate_tot_coulomb_energy(), madness::HartreeFock< T, NDIM >::calculate_tot_exchange_energy(), madness::HartreeFock< T, NDIM >::calculate_tot_ke_sp(), madness::DFT< T, NDIM >::calculate_tot_ke_sp(), madness::HartreeFock< T, NDIM >::calculate_tot_pe_sp(), madness::Nemo::compute_IR_intensities(), dfunc(), erfaroverr(), madness::detail::adqtest::exact(), exact_cosine(), exact_spheropole(), f_cosine(), f_dipole(), f_quadrupole(), f_spheropole(), func(), madness::gauss_legendre_numeric(), get_coeffs_pw(), madness::DistributedMatrixDistribution::get_range(), madness::GradBSHOperator(), GradBSHOperator_Joel(), madness::GradCoulombOperator(), gradPbarA(), madness::GradSlaterOperator(), madness::SeparatedConvolution< Q, NDIM >::initialize(), main(), make_basis(), make_fit(), make_grad_operator(), make_pw_matrix(), madness::EigSolverOp< T, NDIM >::multi_op_o(), madness::EigSolverOp< T, NDIM >::multi_op_r(), madness::EigSolver< T, NDIM >::multi_solve(), CosPotentialFunctor::operator()(), opposing_field_potential(), CFFT::Perform(), madness::EigSolver< T, NDIM >::solve(), test(), test_in(), test_out(), madness::test_rnlp(), and vector_to_PQ().

thresh

const double thresh = 1e-2

static

Referenced by main().

truncate_mode

const int truncate_mode = 0

static

Referenced by MiniDFT::MiniDFT(), NuclearVector::NuclearVector(), madness::SCF::derivatives(), main(), madness::GTHPseudopotential< Q >::make_pseudo_potential(), nuclear_generator(), madness::FunctionDefaults< NDIM >::print(), madness::FunctionDefaults< NDIM >::set_defaults(), and madness::FunctionImpl< T, NDIM >::truncate_tol().

twopi

const double twopi = 2.0*constants::pi

static

Referenced by make_basis().