#include <PNOGuessFunctions.h>

Collaboration diagram for madness::BasisFunctions:

[legend]

Classes
class	CartesianGaussian
class	SolidHarmonicGaussian

Public Types
typedef std::vector< std::tuple< int, std::vector< double >, std::vector< double > > >	cbfT

Public Member Functions
	BasisFunctions (World &world, const Molecule &mol, const size_t &l)
std::vector< int >	fill_peterson (const size_t &s) const
std::vector< int >	fill_up (std::vector< int > v) const
vector_real_function_3d	guess_contracted_virtuals_from_file () const
vector_real_function_3d	guess_virtual_gaussian_shell (const Atom &atom, const int l, const double e) const
vector_real_function_3d	guess_virtuals_from_file () const
vector_real_function_3d	guess_virtuals_internal (const std::map< std::string, std::vector< int > > guess_map) const
vector_real_function_3d	guess_with_exop (const vector_real_function_3d &f, const std::string &type="dipole+", const bool trigo=true) const
	make guess virtuals by exciting with polynomials: v = poly*f
vector_real_function_3d	guess_with_psi4 (const vector_real_function_3d &mos) const
size_t	lqtoint (const std::string &l) const
	little helper function for l-quantum numbers
std::vector< CartesianGaussian >	make_cartesian_guess (const Atom &atom, int l, const double exponent)
	make a set of Cartesian Gaussian functions located on atom
std::vector< SolidHarmonicGaussian >	make_solidharmonic_guess (const Atom &atom, int l, const double exponent) const
	make a set of Cartesian Gaussian functions located on atom
vector_real_function_3d	predefined_guess (const std::string name) const
void	print_contracted_basis (std::map< std::string, cbfT > &molbas) const
std::vector< std::vector< double > >	read_basis_from_file (const std::string &filename, const std::string &atom) const
std::map< std::string, std::vector< std::vector< double > > >	read_basis_from_file (const std::string &filename, const std::vector< madness::Atom > atoms) const
	read external CABS
cbfT	read_contracted_basis_from_file (const std::string &filename, const std::string &atom) const
std::map< std::string, cbfT >	read_contracted_basis_from_file (const std::string &filename, const std::vector< madness::Atom > atoms) const

Public Attributes
const size_t	lmax
const Molecule &	molecule
World &	world

Detailed Description

class which provides guess functions for pnos and cabs basis sets the guess functions are not orthonormalized or Q-projected

Member Typedef Documentation

◆ cbfT

typedef std::vector<std::tuple<int, std::vector<double>, std::vector<double> > > madness::BasisFunctions::cbfT

Constructor & Destructor Documentation

◆ BasisFunctions()

madness::BasisFunctions::BasisFunctions	(	World &	world,
		const Molecule &	mol,
		const size_t &	l )

inline

References lmax, molecule, and world.

Member Function Documentation

◆ fill_peterson()

std::vector< int > madness::BasisFunctions::fill_peterson ( const size_t & s ) const

inline

References lmax.

Referenced by predefined_guess().

◆ fill_up()

std::vector< int > madness::BasisFunctions::fill_up ( std::vector< int > v ) const

inline

References lmax, and v.

◆ guess_contracted_virtuals_from_file()

vector_real_function_3d madness::BasisFunctions::guess_contracted_virtuals_from_file ( ) const

inline

References madness::append(), madness::atomic_number_to_symbol(), c, madness::FunctionDefaults< NDIM >::k, madness::FunctionDefaults< NDIM >::get_thresh(), guess_virtual_gaussian_shell(), MADNESS_ASSERT, molecule, madness::normalize(), madness::MyTimer::print(), madness::print(), print_contracted_basis(), madness::print_size(), read_contracted_basis_from_file(), madness::MyTimer::start(), madness::MyTimer::stop(), madness::truncate(), and world.

◆ guess_virtual_gaussian_shell()

vector_real_function_3d madness::BasisFunctions::guess_virtual_gaussian_shell	(	const Atom &	atom,
		const int	l,
		const double	e ) const

return a shell of l-quantum l and exponent e, including all cartesian components

References e(), madness::FunctionDefaults< NDIM >::truncate_on_project, m, make_solidharmonic_guess(), madness::normalize(), and world.

Referenced by guess_contracted_virtuals_from_file(), guess_virtuals_from_file(), and guess_virtuals_internal().

◆ guess_virtuals_from_file()

vector_real_function_3d madness::BasisFunctions::guess_virtuals_from_file ( ) const

References madness::append(), madness::atomic_number_to_symbol(), e(), guess_virtual_gaussian_shell(), molecule, madness::MyTimer::print(), madness::print(), read_basis_from_file(), madness::MyTimer::start(), madness::MyTimer::stop(), and world.

◆ guess_virtuals_internal()

vector_real_function_3d madness::BasisFunctions::guess_virtuals_internal ( const std::map< std::string, std::vector< int > > guess_map ) const

References madness::append(), madness::Atom::atomic_number, madness::atomic_number_to_symbol(), e(), guess_virtual_gaussian_shell(), MADNESS_EXCEPTION, molecule, madness::name(), madness::plot_plane(), madness::print(), madness::stringify(), and world.

Referenced by predefined_guess().

◆ guess_with_exop()

vector_real_function_3d madness::BasisFunctions::guess_with_exop	(	const vector_real_function_3d &	f,
		const std::string &	type = "dipole+",
		const bool	trigo = true ) const

inline

make guess virtuals by exciting with polynomials: v = poly*f

References madness::append(), madness::guessfactory::apply_polynomial_exop(), madness::guessfactory::apply_trigonometric_exop(), madness::guessfactory::compute_centroids(), madness::copy(), madness::f, MADNESS_ASSERT, madness::guessfactory::make_predefined_exop_strings(), and world.

◆ guess_with_psi4()

vector_real_function_3d madness::BasisFunctions::guess_with_psi4 ( const vector_real_function_3d & mos ) const

inline

References MADNESS_EXCEPTION.

◆ lqtoint()

size_t madness::BasisFunctions::lqtoint ( const std::string & l ) const

little helper function for l-quantum numbers

References MADNESS_EXCEPTION.

Referenced by read_basis_from_file(), and read_contracted_basis_from_file().

◆ make_cartesian_guess()

std::vector< CartesianGaussian > madness::BasisFunctions::make_cartesian_guess	(	const Atom &	atom,
		int	l,
		const double	exponent )

inline

make a set of Cartesian Gaussian functions located on atom

Parameters

[in]	atom	where the Cartesian Gaussian function is located
[in]	l	the l-quantum number
[in]	exponent	exponent of the Cartesian Gaussian function

References kx, ky, and kz.

◆ make_solidharmonic_guess()

std::vector< SolidHarmonicGaussian > madness::BasisFunctions::make_solidharmonic_guess	(	const Atom &	atom,
		int	l,
		const double	exponent ) const

inline

make a set of Cartesian Gaussian functions located on atom

Parameters

[in]	atom	where the Cartesian Gaussian function is located
[in]	l	the l-quantum number
[in]	exponent	exponent of the Cartesian Gaussian function

References m.

Referenced by guess_virtual_gaussian_shell().

◆ predefined_guess()

vector_real_function_3d madness::BasisFunctions::predefined_guess ( const std::string name ) const

inline

References madness::atomic_number_to_symbol(), fill_peterson(), guess_virtuals_internal(), lmax, MADNESS_EXCEPTION, molecule, and madness::name().

◆ print_contracted_basis()

void madness::BasisFunctions::print_contracted_basis ( std::map< std::string, cbfT > & molbas ) const

inline

References c, and madness::FunctionDefaults< NDIM >::k.

Referenced by guess_contracted_virtuals_from_file().

◆ read_basis_from_file() [1/2]

std::vector< std::vector< double > > madness::BasisFunctions::read_basis_from_file	(	const std::string &	filename,
		const std::string &	atom ) const

References madness::f, madness::filename, lqtoint(), and madness::position_stream().

◆ read_basis_from_file() [2/2]

std::map< std::string, std::vector< std::vector< double > > > madness::BasisFunctions::read_basis_from_file	(	const std::string &	filename,
		const std::vector< madness::Atom >	atoms ) const

read external CABS

References madness::atomic_number_to_symbol(), madness::filename, and read_basis_from_file().

Referenced by guess_virtuals_from_file(), and read_basis_from_file().

◆ read_contracted_basis_from_file() [1/2]

cbfT madness::BasisFunctions::read_contracted_basis_from_file	(	const std::string &	filename,
		const std::string &	atom ) const

inline

References c, madness::f, madness::filename, lqtoint(), MADNESS_ASSERT, MADNESS_EXCEPTION, and madness::position_stream().

◆ read_contracted_basis_from_file() [2/2]

std::map< std::string, cbfT > madness::BasisFunctions::read_contracted_basis_from_file	(	const std::string &	filename,
		const std::vector< madness::Atom >	atoms ) const

inline

References madness::atomic_number_to_symbol(), madness::filename, and read_contracted_basis_from_file().

Referenced by guess_contracted_virtuals_from_file(), and read_contracted_basis_from_file().

Member Data Documentation

◆ lmax

const size_t madness::BasisFunctions::lmax

Referenced by BasisFunctions(), fill_peterson(), fill_up(), and predefined_guess().

◆ molecule

const Molecule& madness::BasisFunctions::molecule

Referenced by BasisFunctions(), guess_contracted_virtuals_from_file(), guess_virtuals_from_file(), guess_virtuals_internal(), and predefined_guess().

◆ world

World& madness::BasisFunctions::world

Referenced by BasisFunctions(), guess_contracted_virtuals_from_file(), guess_virtual_gaussian_shell(), guess_virtuals_from_file(), guess_virtuals_internal(), and guess_with_exop().

The documentation for this class was generated from the following files:

Classes

Public Types

Public Member Functions

Public Attributes

Detailed Description

Member Typedef Documentation

◆ cbfT

Constructor & Destructor Documentation

◆ BasisFunctions()

Member Function Documentation

◆ fill_peterson()

◆ fill_up()

◆ guess_contracted_virtuals_from_file()

◆ guess_virtual_gaussian_shell()

◆ guess_virtuals_from_file()

◆ guess_virtuals_internal()

◆ guess_with_exop()

◆ guess_with_psi4()

◆ lqtoint()

◆ make_cartesian_guess()

◆ make_solidharmonic_guess()

◆ predefined_guess()

◆ print_contracted_basis()

◆ read_basis_from_file() [1/2]

◆ read_basis_from_file() [2/2]

◆ read_contracted_basis_from_file() [1/2]

◆ read_contracted_basis_from_file() [2/2]

Member Data Documentation

◆ lmax

◆ molecule

◆ world