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| Calculation (World &world) |
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tensorT | calc_deriv (World &world, CorePotential &cp, double r) |
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CorePotential | calc_optimal_coeffs (World &world, CorePotential &cp) |
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double | compute_residuals (World &world, CorePotential &cp, vecfuncT &mo, vecfuncT &vmo) |
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void | load_mos (World &world, std::string atom) |
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vecfuncT | make_reference (World &world, vecfuncT &mo, tensorT &occ) |
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vecfuncT | make_Upsi (World &world, CorePotential &cp, vecfuncT &mo) |
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void | plot_p (const char *filename, const vecfuncT &f) |
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void | plot_z (const char *filename, const functionT &f) |
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void | print_info () |
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functionT | project_potential_basis (World &world, CorePotential &cp, int i) |
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void | set_protocol (World &world, double thresh) |
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CorePotential | update (World &world, CorePotential &cp, tensorT &deriv, double &r) |
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◆ Calculation()
Calculation::Calculation |
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World & |
world | ) |
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inline |
References amo, aocc, atn, bmo, bocc, madness::WorldGopInterface::broadcast_serializable(), corepot, madness::World::gop, madness::CorePotentialManager::is_defined(), madness::CalculationParameters::L(), load_mos(), MADNESS_ASSERT, make_reference(), madness::CorePotentialManager::n_core_orb(), nbeta, ncore, madness::norm2(), param, print(), print_info(), madness::World::rank(), madness::CorePotentialManager::read_file(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), set_protocol(), spin_restricted, madness::symbol_to_atomic_number(), vamo, and vbmo.
◆ calc_deriv()
References a, madness::CorePotential::alpha, amo, bmo, calc_optimal_coeffs(), compute_residuals(), nbeta, param, spin_restricted, vamo, and vbmo.
Referenced by CoreFittingTarget::gradient().
◆ calc_optimal_coeffs()
References madness::CorePotential::A, madness::CorePotential::alpha, amo, b, bmo, madness::WorldGopInterface::broadcast_serializable(), c, madness::WorldGopInterface::fence(), madness::gelss(), madness::World::gop, madness::inner(), madness::CorePotential::l, madness::matrix_inner(), madness::mul_sparse(), madness::CorePotential::n, nalpha, nbeta, print(), project_potential_basis(), madness::World::rank(), madness::Function< T, NDIM >::reconstruct(), spin_restricted, tensor2vec(), madness::Function< T, NDIM >::truncate(), madness::truncate(), vamo, vbmo, and vtol.
Referenced by calc_deriv(), main(), and CoreFittingTarget::value().
◆ compute_residuals()
References madness::BaseTensor::dim(), madness::WorldGopInterface::fence(), madness::World::gop, make_Upsi(), madness::mul_sparse(), madness::norm2(), param, plot_z(), print(), madness::sub(), madness::truncate(), and vtol.
Referenced by calc_deriv(), main(), update(), and CoreFittingTarget::value().
◆ load_mos()
void Calculation::load_mos |
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World & |
world, |
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std::string |
atom |
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) |
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inline |
References aeps, amo, aocc, aset, beps, bmo, bocc, bset, e(), madness::error(), madness::WorldGopInterface::fence(), madness::filename, madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::World::gop, k, madness::matrix_inner(), nalpha, nbeta, ncore, madness::normalize(), print(), madness::project(), Q3(), madness::reconstruct(), spin_restricted, thresh, madness::transform(), madness::truncate(), u(), and vtol.
Referenced by Calculation().
◆ make_reference()
References amo, aocc, madness::apply(), atn, bmo, bocc, c, madness::Function< T, NDIM >::clear(), madness::Function< T, NDIM >::compress(), madness::compress(), corepot, coul(), coulop, END_TIMER, madness::WorldGopInterface::fence(), madness::gaxpy(), madness::Function< T, NDIM >::gaxpy(), madness::CorePotentialManager::get_core_bc(), madness::CorePotentialManager::get_core_l(), madness::World::gop, madness::inner(), m, madness::mul_sparse(), ncore, madness::norm_tree(), param, print(), madness::Function< T, NDIM >::reconstruct(), madness::reconstruct(), madness::smoothing_parameter(), spin_restricted, madness::square(), START_TIMER, madness::Function< T, NDIM >::thresh(), madness::Function< T, NDIM >::truncate(), madness::truncate(), and vtol.
Referenced by Calculation().
◆ make_Upsi()
References madness::Function< T, NDIM >::clear(), END_TIMER, madness::WorldGopInterface::fence(), madness::World::gop, madness::mul_sparse(), madness::Function< T, NDIM >::reconstruct(), START_TIMER, madness::Function< T, NDIM >::thresh(), madness::Function< T, NDIM >::truncate(), madness::truncate(), and vtol.
Referenced by compute_residuals().
◆ plot_p()
void Calculation::plot_p |
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const char * |
filename, |
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const vecfuncT & |
f |
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) |
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References madness::f, f1, f2, madness::WorldGopInterface::fence(), madness::filename, madness::World::gop, h(), lo, madness::plot_line_print_value(), madness::World::rank(), madness::reconstruct(), sum, and v.
◆ plot_z()
void Calculation::plot_z |
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const char * |
filename, |
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const functionT & |
f |
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◆ print_info()
void Calculation::print_info |
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◆ project_potential_basis()
◆ set_protocol()
void Calculation::set_protocol |
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World & |
world, |
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double |
thresh |
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References madness::CoulombOperatorPtr(), coulop, madness::CalculationParameters::dconv(), e(), madness::f, madness::FunctionDefaults< NDIM >::get_thresh(), k, madness::CalculationParameters::lo(), mask, mask3(), param, print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_apply_randomize(), madness::FunctionDefaults< NDIM >::set_autorefine(), madness::FunctionDefaults< NDIM >::set_initial_level(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_project_randomize(), madness::FunctionDefaults< NDIM >::set_refine(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), thresh, and vtol.
Referenced by Calculation().
◆ update()
References madness::CorePotential::alpha, amo, bmo, compute_residuals(), madness::CalculationParameters::dconv(), nbeta, madness::Tensor< T >::normf(), param, spin_restricted, tensor2vec(), vamo, vbmo, and vec2tensor().
◆ aeps
◆ amo
◆ aocc
◆ aset
vector<int> Calculation::aset |
◆ atn
unsigned int Calculation::atn |
◆ beps
◆ bmo
◆ bocc
◆ bset
vector<int> Calculation::bset |
◆ corepot
◆ coulop
◆ mask
◆ nalpha
unsigned int Calculation::nalpha |
◆ nbeta
unsigned int Calculation::nbeta |
◆ ncore
unsigned int Calculation::ncore |
◆ param
◆ spin_restricted
bool Calculation::spin_restricted |
◆ vamo
◆ vbmo
◆ vtol
The documentation for this struct was generated from the following file: