lda.h File Reference

#include <madness/mra/mra.h>
#include <madness/world/MADworld.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	c_rks_vwn5__ (const double *r__, double *f, double *dfdra)
int	c_uks_vwn5__ (double *ra, double *rb, double *f, double *dfdra, double *dfdrb)
template<int NDIM>
void	dft_xc_lda_ene (const Key< NDIM > &key, Tensor< double > &t)
template<int NDIM>
void	dft_xc_lda_V (const Key< NDIM > &key, Tensor< double > &t)
static double	pow (const double *a, const double *b)
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)
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)
void	xc_rks_generic_lda (Tensor< double > rho_alpha, Tensor< double > f, Tensor< double > df_drho)

Variables
static double	c_b14 = 1.333333333333333333333333333333
static double	c_b2 = .333333333333333333333333333333333
static double	c_b7 = .333333333333333333333333333333
static double	c_b8 = .5
const double	THRESH_GRHO = 1e-20
const double	THRESH_RHO = 1e-8

Macro Definition Documentation

max

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

Typedef Documentation

doublereal

typedef double doublereal

integer

typedef MADNESS_FORINT integer

logical

typedef int logical

Function Documentation

c_rks_vwn5__()

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

inline

References a2, c_b7, c_b8, f, and pow().

Referenced by ldaeop(), and ldaop().

c_uks_vwn5__()

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

inline

References a1, a2, c_b14, c_b7, f, f1, f2, f3, pow(), ss1, v, and zeta.

dft_xc_lda_ene()

template<int NDIM>

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

inline

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

dft_xc_lda_V()

template<int NDIM>

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

inline

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

pow()

static double pow ( const double *  a, const double *  b  )

inlinestatic

References a, b, and pow().

Referenced by madness::F12Potentials::F12Potentials(), FermiNucDistFunctor::FermiNucDistFunctor(), GaussianNucleusFunctor::GaussianNucleusFunctor(), slymer::PrimitiveGaussian::PrimitiveGaussian(), refpotfunctor::refpotfunctor(), A(), A2(), madness::FunctionImpl< T, NDIM >::add_scalar_inplace(), madness::analytical_slater_functor(), apply_potential(), madness::Specialbox_op< T, NDIM >::box_is_at_boundary(), madness::GFit< T, NDIM >::bsh_fit_ndim(), madness::GFit< T, NDIM >::bsh_spherical_moments(), bshrel_OMEGA(), c_rks_vwn5__(), madness::c_rks_vwn5__(), c_uks_vwn5__(), madness::c_uks_vwn5__(), charge_function(), madness::FunctionCommonFunctionality< T, NDIM >::coeffs2values(), madness::FunctionCommonFunctionality< T, NDIM >::coeffs2values(), madness::FunctionImpl< T, NDIM >::coeffs2values(), madness::FunctionImpl< T, NDIM >::coeffs2values(), madness::guessfactory::PolynomialFunctor::compute_value(), madness::guessfactory::PolynomialTrigonometricsFunctor::compute_value(), converge(), madness::FunctionImpl< T, NDIM >::do_binary_op(), madness::Derivative< T, NDIM >::do_diff2b(), madness::Derivative< T, NDIM >::do_diff2i(), madness::FunctionImpl< T, NDIM >::do_mul(), Ebar(), Ebark(), madness::FunctionImpl< T, NDIM >::err_box(), errsq(), madness::SeparatedConvolution< Q, NDIM >::estimate_costs(), madness::CorePotential::eval(), madness::FunctionImpl< T, NDIM >::eval_cube(), madness::CorePotential::eval_derivative(), madness::CoreOrbital::eval_radial(), madness::CoreOrbital::eval_radial_derivative(), fit(), function(), fxexact(), fyexact(), fzexact(), madness::BandlimitedPropagator::g0_filtered(), madness::smooth< T, NDIM >::gauss_norm(), madness::GFit< T, NDIM >::gaussian_spherical_moments(), madness::smooth< T, NDIM >::get_density_thresh(), gradPbarA(), madness::Derivative< T, NDIM >::initCoefficients(), madness::FunctionImpl< T, NDIM >::inner_ext_recursive(), madness::GaussianConvolution1D< Q >::issmall(), logplot(), main(), main(), make_grad_operator(), make_operator(), madness::FunctionImpl< T, NDIM >::mul(), ContractedGaussianShell::normalize(), madness::ContractedGaussianShell::normalize(), madness::FunctionImpl< T, NDIM >::NScoeffs2values(), nuc_func(), nuclear_charge_function(), Guess::operator()(), uexact::operator()(), madness::BasisFunctions::CartesianGaussian::operator()(), madness::BasisFunctions::SolidHarmonicGaussian::operator()(), QMtest::operator()(), uexact::operator()(), PotentialBasisFunctor::operator()(), GaussianGuess< NDIM >::operator()(), madness::apply_kernel_helper::slater_kernel::operator()(), Uop::operator()(), madness::slater_kernel::operator()(), GygiPot::Pow< T, DIM >::operator()(), GygiPot::Pow_beta_one< T, DIM >::operator()(), madness::FunctionImpl< T, NDIM >::do_unary_op_value_inplace< opT >::operator()(), optimize_coeffs(), madness::FunctionImpl< T, NDIM >::parent_to_child(), PbarA(), madness::PeriodicBSHOp(), madness::PeriodicBSHOpPtr(), madness::PeriodicCoulombOp(), madness::PeriodicCoulombOpPtr(), madness::FunctionImpl< T, NDIM >::phi_for_mul(), plot(), pow(), madness::GFit< T, NDIM >::print_accuracy(), FermiNucDistFunctor::print_details(), madness::FunctionImpl< T, NDIM >::project(), random_gaussian(), RandomGaussian(), rho_function(), rho_gaussian_func3d(), rho_gaussian_func3d(), madness::Convolution1D< Q >::rnlij(), madness::GaussianConvolution1D< Q >::rnlp(), madness::GFit< T, NDIM >::slater_fit(), smoothing_parameter(), smoothing_parameter(), smoothing_parameter(), smoothing_parameter(), smoothing_parameter(), madness::smoothing_parameter(), madness::SmoothingOperator(), madness::SmoothingOperator3D(), test(), madness::smooth< T, NDIM >::test_1d(), test_apply_push_1d(), test_basic(), test_bsh(), test_conv(), test_coulomb(), test_diff(), OptimizationTargetInterface::test_gradient(), madness::OptimizationTargetInterface::test_gradient(), test_io(), test_math(), test_op(), test_opdir(), test_periodic(), test_periodic1(), test_plot(), test_proj(), test_xc1(), madness::FunctionImpl< T, NDIM >::trace_local(), madness::FunctionImpl< T, NDIM >::truncate_tol(), uexact(), uinitial(), uinitial(), updatex(), GaussianGuess< NDIM >::val(), Fred::value_and_gradient(), madness::FunctionCommonFunctionality< T, NDIM >::values2coeffs(), madness::FunctionCommonFunctionality< T, NDIM >::values2coeffs(), madness::FunctionImpl< T, NDIM >::values2coeffs(), madness::FunctionImpl< T, NDIM >::values2coeffs(), madness::FunctionImpl< T, NDIM >::values2NScoeffs(), Vdynamic(), x_rks_s__(), madness::x_rks_s__(), x_uks_s__(), madness::x_uks_s__(), and xc_functor< NDIM >::xc_potential().

rks_c_vwn5__()

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 c_b2, e(), and max.

Referenced by xc_rks_generic_lda().

rks_x_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 c_b2, e(), and max.

Referenced by xc_rks_generic_lda().

wst_munge_grho()

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

inline

References THRESH_GRHO, and THRESH_RHO.

wst_munge_rho()

void wst_munge_rho ( int  npoint, double *  rho  )

inline

References THRESH_RHO.

Referenced by xc_rks_generic_lda().

x_rks_s__()

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

inline

References c_b2, f, and pow().

Referenced by ldaeop(), and ldaop().

x_uks_s__()

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

inline

References c_b2, f, and pow().

xc_rks_generic_lda()

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 f, MADNESS_ASSERT, rks_c_vwn5__(), rks_x_lda__(), and wst_munge_rho().

Referenced by dft_xc_lda_ene(), and dft_xc_lda_V().

Variable Documentation

c_b14

double c_b14 = 1.333333333333333333333333333333

static

Referenced by c_uks_vwn5__().

c_b2

double c_b2 = .333333333333333333333333333333333

static

Referenced by rks_c_vwn5__(), rks_x_lda__(), x_rks_s__(), and x_uks_s__().

c_b7

double c_b7 = .333333333333333333333333333333

static

Referenced by c_rks_vwn5__(), and c_uks_vwn5__().

c_b8

double c_b8 = .5

static

Referenced by c_rks_vwn5__().

THRESH_GRHO

const double THRESH_GRHO = 1e-20

Referenced by wst_munge_grho().

THRESH_RHO

const double THRESH_RHO = 1e-8

Referenced by wst_munge_grho(), and wst_munge_rho().