madness::guessfactory Namespace Reference

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

Functions
real_function_3d	apply_polynomial_exop (real_function_3d &f, const std::string &exop_input, coord_3d center, const bool &fence)
	convenience wrapper
vector_real_function_3d	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 >	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 > >	apply_trigonometric_exop (std::vector< Function< T, NDIM > > &vf, const std::string &exop_input, std::vector< coord_3d > centers, const bool &fence)
coord_3d	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 std::vector< coord_3d >	compute_centroids (const std::vector< Function< double, 3 > > &vf)
template std::vector< coord_3d >	compute_centroids (const std::vector< Function< double_complex, 3 > > &vf)
template<typename T , std::size_t NDIM>
std::vector< coord_3d >	compute_centroids (const std::vector< Function< T, NDIM > > &vf)
std::vector< std::string >	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 >	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 >	tensor_to_coord (const Tensor< T > &t)
	little helper for coord (Vector<3>) and Tensor data formats

Function Documentation

apply_polynomial_exop() [1/2]

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

References apply_polynomial_exop(), madness::f, and madness::nonlinear_vector_solver().

apply_polynomial_exop() [2/2]

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
	)

excite a vector of functions with a specific excitation operator

Parameters

	[in/out]	vf the function which gets excited, exop*f on return
[in]	exop_input,the	excitation operator defined by a string (see the polynomial_functor class for details)

Returns

exop*vf i.e. result[i]=exop*vf[i]

References compute_centroids(), madness::f, and madness::nonlinear_vector_solver().

Referenced by madness::TDHF::apply_excitation_operators(), apply_polynomial_exop(), and madness::BasisFunctions::guess_with_exop().

apply_trigonometric_exop() [1/2]

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

References apply_trigonometric_exop(), madness::f, and madness::nonlinear_vector_solver().

apply_trigonometric_exop() [2/2]

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
	)

excite a vector of functions with a specific excitation operator

Parameters

	[in/out]	vf the function which gets excited, exop*f on return
[in]	exop_input,the	excitation operator defined by a string (see the polynomial_functor class for details)
[in]	the	centers of the vf functions, if none were given they are recomputed

Returns

exop*vf i.e. result[i]=exop*vf[i] excite a vector of functions with a specific excitation operator

Parameters

	[in/out]	vf the function which gets excited, exop*f on return
[in]	exop_input,the	excitation operator defined by a string (see the polynomial_functor class for details)
[in]	the	centers of the vf functions, if none were given they are recomputed

Returns

exop*vf i.e. result[i]=exop*vf[i]

References compute_centroids(), madness::f, and madness::nonlinear_vector_solver().

Referenced by madness::TDHF::apply_excitation_operators(), apply_trigonometric_exop(), madness::BasisFunctions::guess_with_exop(), and madness::Zcis::make_guess().

compute_centroid()

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

References madness::f, m, madness::nonlinear_vector_solver(), and madness::Function< T, NDIM >::trace().

compute_centroids() [1/3]

template std::vector< coord_3d > madness::guessfactory::compute_centroids

(

const std::vector< Function< double, 3 > > &

vf

)

compute_centroids() [2/3]

template std::vector< coord_3d > madness::guessfactory::compute_centroids

(

const std::vector< Function< double_complex, 3 > > &

vf

)

compute_centroids() [3/3]

template<typename T , std::size_t NDIM>

std::vector< coord_3d > madness::guessfactory::compute_centroids

(

const std::vector< Function< T, NDIM > > &

vf

)

References madness::inner(), m, madness::nonlinear_vector_solver(), madness::norm2s(), and madness::real().

Referenced by madness::TDHF::apply_excitation_operators(), apply_polynomial_exop(), apply_trigonometric_exop(), madness::BasisFunctions::guess_with_exop(), and madness::Zcis::make_guess().

make_auto_polynom_strings()

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.

References k, MADNESS_ASSERT, madness::nonlinear_vector_solver(), and madness::stringify().

Referenced by make_predefined_exop_strings().

make_predefined_exop_strings()

std::vector< std::string > madness::guessfactory::make_predefined_exop_strings

(

const std::string

what

)

Makes an excitation operator string based on predefined keywords.

References make_auto_polynom_strings(), and madness::nonlinear_vector_solver().

Referenced by madness::PNO::adaptive_solver(), madness::TDHF::apply_excitation_operators(), madness::BasisFunctions::guess_with_exop(), and madness::Zcis::make_guess().

tensor_to_coord()

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

References MADNESS_ASSERT, NDIM, and madness::BaseTensor::size().