MADNESS
0.10.1
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#include <PNOGuessFunctions.h>
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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< CartesianGaussian > | make_cartesian_guess (const Atom &atom, int l, const double exponent) |
make a set of Cartesian Gaussian functions located on atom More... | |
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 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, 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 |
class which provides guess functions for pnos and cabs basis sets the guess functions are not orthonormalized or Q-projected
typedef std::vector<std::tuple<int, std::vector<double>, std::vector<double> > > madness::BasisFunctions::cbfT |
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References lmax.
Referenced by predefined_guess().
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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().
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().
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.
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().
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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().
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References MADNESS_EXCEPTION.
Referenced by madness::PNO::guess_virtuals().
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().
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make a set of Cartesian Gaussian functions located on atom
[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().
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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().
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References c, k, and madness::type().
Referenced by guess_contracted_virtuals_from_file().
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().
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(), and madness::filename.
Referenced by guess_virtuals_from_file(), and madness::F12Potentials::read_cabs_from_file().
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References c, madness::f, madness::filename, lqtoint(), MADNESS_ASSERT, MADNESS_EXCEPTION, and madness::position_stream().
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References madness::atomic_number_to_symbol(), and madness::filename.
Referenced by guess_contracted_virtuals_from_file().
const size_t madness::BasisFunctions::lmax |
Referenced by fill_peterson(), fill_up(), and predefined_guess().
const Molecule& madness::BasisFunctions::molecule |
World& madness::BasisFunctions::world |