#include <energy.hpp>
Public Attributes | |
| bool | subtract_core_exchange_correlation {false} |
The extra terms a dataset's convention asks the one-center engine to include.
Default-constructed means "none", which is the absolute formulation UPF-PAW datasets need. Anything switched on here belongs to an atomic-referenced convention, whose datasets have had the corresponding piece removed from their tabulated D_ion at generation time. Switching one on for a UPF dataset double-counts it: doing so moved diamond from 1.98 to 5221 meV/atom against QE, which is how the separation was established rather than assumed.
Filled by PawOneCenterConvention, never by callers directly.
Definition at line 89 of file energy.hpp.
| bool q3::paw_one_center::OneCenterOptions::subtract_core_exchange_correlation {false} |
Whether E_xc[n_core] is removed from the all-electron branch.
That branch evaluates E_xc at n_valence + n_core, which necessarily contains the core's interaction with itself — a property of the frozen core, not of this calculation. An atomic-referenced convention removes it as a setup-time constant. A dataset may state a related header value, but one covering only the remainder from outside the augmentation sphere cannot stand in for the term, which therefore has to be computed rather than read.
Definition at line 101 of file energy.hpp.
1.9.8 