madness::BasisFunctions Class Reference

#include <PNOGuessFunctions.h>

Collaboration diagram for madness::BasisFunctions:

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

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::Molecule::get_atoms(), guess_virtual_gaussian_shell(), k, 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(), madness::type(), and world.

Referenced by madness::PNO::guess_virtuals().

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(), m, make_solidharmonic_guess(), madness::normalize(), and world.

Referenced by guess_contracted_virtuals_from_file(), guess_virtuals_from_file(), guess_virtuals_internal(), and madness::F12Potentials::read_cabs_from_file().

guess_virtuals_from_file()

vector_real_function_3d madness::BasisFunctions::guess_virtuals_from_file

(

)

const

References madness::append(), madness::atomic_number_to_symbol(), e(), madness::Molecule::get_atoms(), guess_virtual_gaussian_shell(), molecule, madness::MyTimer::print(), madness::print(), madness::World::rank(), 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(), madness::Molecule::get_atom(), guess_virtual_gaussian_shell(), MADNESS_EXCEPTION, molecule, madness::name(), madness::Molecule::natom(), madness::plot_plane(), madness::print(), madness::World::rank(), madness::stringify(), and world.

Referenced by madness::F12Potentials::compute_hylleraas_f12_energies(), madness::PNO::guess_virtuals(), and 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::WorldGopInterface::fence(), madness::World::gop, MADNESS_ASSERT, madness::guessfactory::make_predefined_exop_strings(), madness::World::rank(), madness::type(), and world.

Referenced by madness::PNO::grow_rank(), and madness::PNO::guess_virtuals().

guess_with_psi4()

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

inline

References MADNESS_EXCEPTION.

Referenced by madness::PNO::guess_virtuals().

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(), madness::Molecule::get_atoms(), guess_virtuals_internal(), lmax, MADNESS_EXCEPTION, molecule, and madness::name().

Referenced by madness::PNO::guess_virtuals().

print_contracted_basis()

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

inline

References c, k, and madness::type().

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(), read_basis_from_file(), and madness::F12Potentials::read_cabs_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 fill_peterson(), fill_up(), and predefined_guess().

molecule

const Molecule& madness::BasisFunctions::molecule

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

world

World& madness::BasisFunctions::world

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

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

• PNOGuessFunctions.h
• PNOGuessFunctions.cpp