MADNESS
0.10.1
|
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 More... | |
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 More... | |
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 More... | |
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. More... | |
std::vector< std::string > | make_predefined_exop_strings (const std::string what) |
Makes an excitation operator string based on predefined keywords. More... | |
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 More... | |
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(), and madness::f.
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
[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) |
References compute_centroids(), and madness::f.
Referenced by madness::TDHF::apply_excitation_operators(), apply_polynomial_exop(), and madness::BasisFunctions::guess_with_exop().
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(), and madness::f.
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
[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 |
[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 |
References compute_centroids(), and madness::f.
Referenced by madness::TDHF::apply_excitation_operators(), apply_trigonometric_exop(), madness::BasisFunctions::guess_with_exop(), and madness::Zcis::make_guess().
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, and madness::Function< T, NDIM >::trace().
template std::vector<coord_3d> madness::guessfactory::compute_centroids | ( | const std::vector< Function< double, 3 > > & | vf | ) |
template std::vector<coord_3d> madness::guessfactory::compute_centroids | ( | const std::vector< Function< double_complex, 3 > > & | vf | ) |
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, and madness::stringify().
Referenced by 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().
Referenced by madness::PNO::adaptive_solver(), madness::TDHF::apply_excitation_operators(), madness::BasisFunctions::guess_with_exop(), and madness::Zcis::make_guess().
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().