#include "DF.h"
#include "fcwf.h"
#include <madness/chem/potentialmanager.h>

Include dependency graph for DF.cc:

Classes
class	FermiNucDistFunctor

struct	function_real2complex_op< Q, NDIM >

class	GaussianNucleusFunctor

struct	lbcost< T, NDIM >

Functions
void	apply_BSH (World &world, Fcwf &Vpsi, double &eps, double &small, double &thresh)

void	apply_BSH_new (World &world, Fcwf &Vpsi, double &eps, double &small, double &thresh)

Fcwf	apply_T (World &world, Fcwf &psi)

Function< std::complex< double >, 3 >	function_real2complex (const Function< double, 3 > &r)

static std::vector< std::shared_ptr< SeparatedConvolution< double, 3 > > >	GradBSHOperator_Joel (World &world, double mu, double lo, double eps, const BoundaryConditions< 3 > &bc=FunctionDefaults< 3 >::get_bc(), int k=FunctionDefaults< 3 >::get_k())

double	myr (const coord_3d &r)

double	myxfunc (const madness::coord_3d &r)

double	myyfunc (const madness::coord_3d &r)

Tensor< std::complex< double > >	Q2 (const Tensor< std::complex< double >> &s)

Function Documentation

◆ apply_BSH()

void apply_BSH	(	World &	world,
		Fcwf &	Vpsi,
		double &	eps,
		double &	small,
		double &	thresh
	)

References apply(), madness::BSHOperatorPtr3D(), madness::WorldGopInterface::fence(), madness::World::gop, madness::GradBSHOperator(), mu, op(), small, thresh, and transform().

◆ apply_BSH_new()

void apply_BSH_new	(	World &	world,
		Fcwf &	Vpsi,
		double &	eps,
		double &	small,
		double &	thresh
	)

References apply(), apply_T(), madness::BSHOperator3D(), madness::WorldGopInterface::fence(), madness::World::gop, mu, op(), small, and thresh.

Referenced by DF::iterate().

◆ apply_T()

Fcwf apply_T	(	World &	world,
		Fcwf &	psi
	)

References apply(), Fcwf::compress(), and psi().

Referenced by apply_BSH_new(), DF::diagonalize(), and DF::rele().

◆ function_real2complex()

Function<std::complex<double>,3> function_real2complex ( const Function< double, 3 > & r )

References madness::unary_op_coeffs().

◆ GradBSHOperator_Joel()

static std::vector< std::shared_ptr< SeparatedConvolution<double,3> > > GradBSHOperator_Joel	(	World &	world,
		double	mu,
		double	lo,
		double	eps,
		const BoundaryConditions< 3 > &	bc = `FunctionDefaults<3>::get_bc()`,
		int	k = `FunctionDefaults<3>::get_k()`
	)

inlinestatic

Factory function generating operator for convolution with grad(bsh) in 3D Returns a 3-vector containing the convolution operator for the x, y, and z components of grad(bsh)

References madness::BC_PERIODIC, madness::GFit< T, NDIM >::BSHFit(), c, d(), madness::BaseTensor::dim(), madness::dir, fit(), madness::FunctionDefaults< NDIM >::get_cell_width(), k, lo, madness::Tensor< T >::max(), mu, madness::Tensor< T >::normf(), pi, madness::constants::pi, and pow().