GuessFactory.h File Reference

#include <madness.h>

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Classes
class	madness::guessfactory::ExopUnaryOpStructure
class	madness::guessfactory::GaussFunctor
class	madness::guessfactory::PlaneWaveFunctor
	creates a plane-wave: sin (or cos) with argument (npi/L*x) More...
class	madness::guessfactory::PolynomialFunctor
	Project a general 3D polynomial to the MRA Grid. More...
class	madness::guessfactory::PolynomialTrigonometricsFunctor

Namespaces
namespace	madness
	Namespace for all elements and tools of MADNESS.
namespace	madness::guessfactory

Macros
#define	SPLITCOORD(x, y, z, r)   double x=r[0]-origin[0]; double y=r[1]-origin[1];double z=r[2]-origin[2];

Functions
real_function_3d	madness::guessfactory::apply_polynomial_exop (real_function_3d &f, const std::string &exop_input, coord_3d center, const bool &fence)
	convenience wrapper
vector_real_function_3d	madness::guessfactory::apply_polynomial_exop (vector_real_function_3d &vf, const std::string &exop_input, std::vector< coord_3d > centers, const bool &fence)
template<typename T , std::size_t NDIM>
Function< T, NDIM >	madness::guessfactory::apply_trigonometric_exop (Function< T, NDIM > &f, const std::string &exop_input, coord_3d center, const bool &fence)
	convenience wrapper
template<typename T , std::size_t NDIM>
std::vector< Function< T, NDIM > >	madness::guessfactory::apply_trigonometric_exop (std::vector< Function< T, NDIM > > &vf, const std::string &exop_input, std::vector< coord_3d > centers, const bool &fence)
coord_3d	madness::guessfactory::compute_centroid (const real_function_3d &f)
	compute the centroid of a function i.e. c[xi]=<f|xi|f>/<f|f> i.e. position expectation value
template<typename T , std::size_t NDIM>
std::vector< coord_3d >	madness::guessfactory::compute_centroids (const std::vector< Function< T, NDIM > > &vf)
std::vector< std::string >	madness::guessfactory::make_auto_polynom_strings (const size_t order)
	Makes an automated excitation operator string for the excitation operators needed to create virtuals from the reference orbitals.
std::vector< std::string >	madness::guessfactory::make_predefined_exop_strings (const std::string what)
	Makes an excitation operator string based on predefined keywords.
template<typename T , size_t NDIM>
Vector< T, NDIM >	madness::guessfactory::tensor_to_coord (const Tensor< T > &t)
	little helper for coord (Vector<3>) and Tensor data formats

Macro Definition Documentation

SPLITCOORD

#define SPLITCOORD	(		x,
			y,
			z,
			r
	)		double x=r[0]-origin[0]; double y=r[1]-origin[1];double z=r[2]-origin[2];