#include <scf_terms.hpp>
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| struct | BranchTotals |
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| const BranchTotals & | branch_totals () const |
| void | build (const Crystal &crystal_structure, const PseudopotentialSet &pseudopotential_set, const XCFunctional &functional, int angular_order=0) |
| const std::vector< Real > & | d_correction (int atom_index, int spin=0) const |
| Real | energy () const |
| Σ_a (E¹_a − Ẽ¹_a), in Rydberg. | |
| bool | is_active () const |
| int | number_of_channels (int species_index) const |
| void | update (const Crystal &crystal_structure, const Matrix< Real > &projector_overlap_coefficients, int stride) |
| void | update_by_spin (const Crystal &crystal_structure, const std::vector< const Matrix< Real > * > &projector_overlap_coefficients_by_spin, int row_capacity) |
One-center energy and D correction for every atom, refreshed per SCF step.
Constructed once per calculation; update() is the per-step call. Species that are not PAW are simply absent from the context list and contribute nothing, so a mixed PAW/ultrasoft cell needs no special case.
Definition at line 107 of file scf_terms.hpp.
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Definition at line 364 of file scf_terms.hpp.
Referenced by q3::PawPlanewavePseudopotentialKohnShamSCFIterator::report_convergence_details().
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| angular_order | drives the Gauss(θ)×uniform(φ) grid size; must be at least the largest density L, and is set from the dataset rather than fixed here |
The grid must integrate products of harmonics up to the density's own largest L (2·l_max). GGA raises the effective angular order by one because the density gradient couples neighboring angular momenta. Without the increment, a d-channel density received only 15 azimuthal points rather than 18 and its highest gradient modes could alias. The dataset still drives the order unless the caller explicitly asks for more.
The convention is prepared last because building its reference state runs the full one-center engine once, which needs every table above already in place.
Definition at line 114 of file scf_terms.hpp.
References q3::paw_one_center::ReferenceStateInputs::angular_grid, q3::paw_one_center::build_angular_grid(), q3::paw_one_center::channel_expansion_matches_projectors(), q3::paw_one_center::create_one_center_convention(), q3::paw_one_center::density_lm_count(), q3::paw_one_center::expand_channels(), q3::paw_one_center::ReferenceStateInputs::expansion, q3::paw_one_center::ReferenceStateInputs::functional, q3::paw_one_center::ReferenceStateInputs::gaunt, q3::generate_gaunt_coefficients(), q3::paw_one_center::ReferenceStateInputs::harmonic_gradients, q3::paw_one_center::ReferenceStateInputs::harmonics, q3::log::info(), q3::Crystal::number_of_atoms(), q3::paw_one_center::ReferenceStateInputs::pseudopotential, q3::XCFunctional::requires_density_gradient(), q3::PseudopotentialSet::size(), q3::paw_one_center::tabulate_harmonic_gradients(), and q3::paw_one_center::tabulate_harmonics().
Referenced by q3::PawPlanewavePseudopotentialKohnShamSCFIterator::on_charge_density_initialized().
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(D¹ − D̃¹)_Hxc for one atom in one spin channel, as a dense (nh × nh) matrix; empty if the species is not PAW.
A channel beyond what was computed falls back to channel 0, so an unpolarized update() followed by a spin-polarized read is consistent rather than out of bounds.
Definition at line 381 of file scf_terms.hpp.
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Σ_a (E¹_a − Ẽ¹_a), in Rydberg.
Definition at line 369 of file scf_terms.hpp.
Referenced by q3::PawPlanewavePseudopotentialKohnShamSCFIterator::compute_energy_components(), and update_by_spin().
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Definition at line 194 of file scf_terms.hpp.
Referenced by q3::PawPlanewavePseudopotentialKohnShamSCFIterator::on_charge_density_initialized().
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Definition at line 386 of file scf_terms.hpp.
Referenced by update_by_spin().
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Recompute the one-center terms from the current occupancies.
| crystal_structure | atom → species map |
| projector_overlap_coefficients | ρ_ij: [atom][i * stride + j] |
| stride | row length of that array, which is the maximum channel count over species, not this atom's own |
Definition at line 211 of file scf_terms.hpp.
References update_by_spin().
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The spin-polarized form: one occupancy array per channel.
Exchange-correlation is nonlinear in the spin density, so an atom's on-site XC has to see ρ↑ and ρ↓ separately rather than their sum. Passing a single array reproduces the unpolarized result exactly, which is what update above does.
| projector_overlap_coefficients_by_spin | ρ_ij per channel, each [atom][i * channels + j] |
| row_capacity | allocated row length, used only to bound the read |
The row stride is this atom's own channel count, not the maximum over species.
Rows are allocated max_channels² wide so a mixed cell's array is rectangular, but the accumulation writes at i * channels(atom) + j — and add_augmentation_charges reads it back the same way. Using the allocated width here instead would shear every row belonging to a species narrower than the widest one: the one-center energy and D come out wrong for a mixed-species PAW cell (SiC, NiO, any oxide) and the run still converges.
Definition at line 230 of file scf_terms.hpp.
References q3::paw_one_center::build_one_center_densities(), q3::paw_one_center::compute_one_center_energy_either_mode(), q3::paw_one_center::compute_one_center_energy_spin(), energy(), q3::Crystal::number_of_atoms(), number_of_channels(), q3::Crystal::species_type_index(), and q3::paw_one_center::OnSiteOccupancies::zeros().
Referenced by update().
1.9.8 