#include <madness/mra/mra.h>
#include <madness/world/world.h>
#include <math.h>
#include <madness/madness_config.h>
#include <cmath>

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Macros
#define	max(a, b) ((a)>=(b)?(a):(b))

Typedefs
typedef double	doublereal

typedef MADNESS_FORINT	integer

typedef int	logical

Functions
int	x_rks_s__ (const double r__, double f, double *dfdra)

int	x_uks_s__ (double ra, double rb, double f, double dfdra, double *dfdrb)

int	c_rks_vwn5__ (const double r__, double f, double *dfdra)

int	c_uks_vwn5__ (double ra, double rb, double f, double dfdra, double *dfdrb)

int	rks_c_vwn5__ (integer ideriv, integer npt, doublereal rhoa1, doublereal sigmaaa1, doublereal zk, doublereal vrhoa, doublereal vsigmaaa, doublereal v2rhoa2, doublereal v2rhoasigmaaa, doublereal v2sigmaaa2)

int	rks_x_lda__ (integer ideriv, integer npt, doublereal rhoa1, doublereal sigmaaa1, doublereal zk, doublereal vrhoa, doublereal vsigmaaa, doublereal v2rhoa2, doublereal v2rhoasigmaaa, doublereal v2sigmaaa2)

void	wst_munge_grho (int npoint, double rho, double grho)

void	wst_munge_rho (int npoint, double *rho)

void	xc_rks_generic_lda (Tensor< double > rho_alpha, Tensor< double > f, Tensor< double > df_drho)

template<int NDIM>
void	dft_xc_lda_V (const Key< NDIM > &key, Tensor< double > &t)

template<int NDIM>
void	dft_xc_lda_ene (const Key< NDIM > &key, Tensor< double > &t)

Variables
const double	THRESH_RHO = 1e-8

const double	THRESH_GRHO = 1e-20

Macro Definition Documentation

#define max	(	a,
		b
	)	((a)>=(b)?(a):(b))

Referenced by madness::GTHPseudopotential< double >::apply_potential(), mu::ParserByteCode::AsciiDump(), AtomicBasis::AtomicBasis(), madness::AtomicBasis::AtomicBasis(), MolecularEntity::bounding_cube(), Molecule::bounding_cube(), madness::Molecule::bounding_cube(), conhyp(), converge(), converge2s(), madness::DistributedMatrix< double >::copy_from_replicated_patch(), madness::DistributedMatrix< double >::copy_to_replicated_patch(), madness::TensorTrain< T >::decompose(), SCF::diag_fock_matrix(), madness::FunctionImpl< Q, NDIM >::do_apply_directed_screening(), madness::Solver< T, NDIM >::do_rhs(), madness::Solver< T, NDIM >::do_rhs_simple(), doit(), dsyev_(), dsygv_(), madness::LocalizeBoys< T >::end_iteration_hook(), CubicInterpolationTable< complexd >::err(), DFTSolventSolver::ESP(), madness::DistributedMatrix< double >::extract_columns(), madness::FunctionImpl< Q, NDIM >::FunctionImpl(), madness::gelss(), madness::SCF::get_fock_transformation(), madness::trajectory< NDIM >::hueCode(), madness::FunctionImpl< T, NDIM >::insert_zero_down_to_initial_level(), madness::Key< OPDIM >::is_neighbor_of(), jacobi(), DFTSolventSolver::Laplace_ESP(), SCF::localize_boys(), SCF::localize_PM_task_kernel(), main(), CoupledPurturbation::max_norm(), xc_lda_potential::operator()(), madness::xc_lda_potential::operator()(), madness::FunctionImpl< T, NDIM >::do_convert_to_color::operator()(), madness::ortho5(), madness::SCF::orthonormalize(), madness::FunctionImpl< T, NDIM >::plot_cube_kernel(), madness::DQueue< madness::PoolTaskInterface * >::pop_front(), rks_c_vwn5__(), rks_x_lda__(), ScreenSolventPotential::ScreenReactionPotential(), madness::SDFRectangle::sdf(), madness::SDFBox::sdf(), madness::SDFCylinder::sdf(), madness::BaseTensor::set_dims_and_size(), madness::SCF::set_protocol(), MolecularEntity::smallest_length_scale(), Molecule::smallest_length_scale(), madness::Molecule::smallest_length_scale(), CoupledPurturbation::solve(), madness::SCF::solve(), madness::TDA::solve_sequential(), madness::svd(), madness::syev(), madness::sygv(), madness::OptimizationTargetInterface::test_gradient(), madness::test_syev(), madness::test_sygv(), and madness::SCF::update_subspace().

Typedef Documentation

typedef double doublereal

typedef MADNESS_FORINT integer

typedef int logical

Function Documentation

int c_rks_vwn5__	(	const double *	r__,
		double *	f,
		double *	dfdra
	)

inline

References a2, mpfr::atan(), madness::c_b7, mpfr::log(), and sqrt().

int c_uks_vwn5__	(	double *	ra,
		double *	rb,
		double *	f,
		double *	dfdra,
		double *	dfdrb
	)

inline

References a1, a2, mpfr::atan(), madness::c_b14, madness::c_b7, std::tr1::f1, std::tr1::f2, std::tr1::f3, std::tr1::f4, mpfr::log(), sqrt(), ss1, and zeta.

template<int NDIM>

void dft_xc_lda_ene	(	const Key< NDIM > &	key,
		Tensor< double > &	t
	)

inline

References madness::copy(), V(), and xc_rks_generic_lda().

template<int NDIM>

void dft_xc_lda_V	(	const Key< NDIM > &	key,
		Tensor< double > &	t
	)

inline

References madness::copy(), V(), and xc_rks_generic_lda().

int rks_c_vwn5__	(	integer *	ideriv,
		integer *	npt,
		doublereal *	rhoa1,
		doublereal *	sigmaaa1,
		doublereal *	zk,
		doublereal *	vrhoa,
		doublereal *	vsigmaaa,
		doublereal *	v2rhoa2,
		doublereal *	v2rhoasigmaaa,
		doublereal *	v2sigmaaa2
	)

inline

References mpfr::atan(), madness::c_b2, mpfr::log(), and max.

Referenced by xc_rks_generic_lda().

int rks_x_lda__	(	integer *	ideriv,
		integer *	npt,
		doublereal *	rhoa1,
		doublereal *	sigmaaa1,
		doublereal *	zk,
		doublereal *	vrhoa,
		doublereal *	vsigmaaa,
		doublereal *	v2rhoa2,
		doublereal *	v2rhoasigmaaa,
		doublereal *	v2sigmaaa2
	)

inline

References madness::c_b2, and max.

Referenced by xc_rks_generic_lda().

void wst_munge_grho	(	int	npoint,
		double *	rho,
		double *	grho
	)

inline

References THRESH_GRHO, and THRESH_RHO.

void wst_munge_rho	(	int	npoint,
		double *	rho
	)

inline

References THRESH_RHO.

Referenced by xc_rks_generic_lda().

int x_rks_s__	(	const double *	r__,
		double *	f,
		double *	dfdra
	)

inline

References madness::c_b2.

int x_uks_s__	(	double *	ra,
		double *	rb,
		double *	f,
		double *	dfdra,
		double *	dfdrb
	)

inline

References madness::c_b2.

void xc_rks_generic_lda	(	Tensor< double >	rho_alpha,
		Tensor< double >	f,
		Tensor< double >	df_drho
	)

inline

Parameters

rho_alpha	Alpha-spin density at each grid point
f	Value of functional at each grid point
df_drho	Derivative of functional w.r.t. rho_alpha

References rks_c_vwn5__(), rks_x_lda__(), and wst_munge_rho().

Referenced by dft_xc_lda_ene(), and dft_xc_lda_V().

Variable Documentation

const double THRESH_GRHO = 1e-20

Referenced by wst_munge_grho().

const double THRESH_RHO = 1e-8

Referenced by wst_munge_grho(), and wst_munge_rho().

Macros

Typedefs

Functions

Variables

Macro Definition Documentation

Typedef Documentation

Function Documentation

Variable Documentation