MADNESS  0.10.1
Classes | Public Types | Public Member Functions | Public Attributes | List of all members
madness::BasisFunctions Class Reference

#include <PNOGuessFunctions.h>

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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 More...
 
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 More...
 
std::vector< CartesianGaussianmake_cartesian_guess (const Atom &atom, int l, const double exponent)
 make a set of Cartesian Gaussian functions located on atom More...
 
std::vector< SolidHarmonicGaussianmake_solidharmonic_guess (const Atom &atom, int l, const double exponent) const
 make a set of Cartesian Gaussian functions located on atom More...
 
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 More...
 
cbfT read_contracted_basis_from_file (const std::string &filename, const std::string &atom) const
 
std::map< std::string, cbfTread_contracted_basis_from_file (const std::string &filename, const std::vector< madness::Atom > atoms) const
 

Public Attributes

const size_t lmax
 
const Moleculemolecule
 
Worldworld
 

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

◆ 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

◆ guess_virtuals_internal()

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

◆ 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

◆ guess_with_psi4()

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

◆ 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]atomwhere the Cartesian Gaussian function is located
[in]lthe l-quantum number
[in]exponentexponent 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]atomwhere the Cartesian Gaussian function is located
[in]lthe l-quantum number
[in]exponentexponent 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

◆ 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

◆ 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_contracted_basis_from_file() [1/2]

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

◆ 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

Member Data Documentation

◆ lmax

const size_t madness::BasisFunctions::lmax

◆ molecule

const Molecule& madness::BasisFunctions::molecule

◆ world

World& madness::BasisFunctions::world

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