#include <scf_terms.hpp>
Public Attributes | |
| Real | all_electron_hartree {0.0} |
| Real | all_electron_xc {0.0} |
| Real | pseudo_hartree {0.0} |
| Real | pseudo_xc {0.0} |
The four pieces the one-center energy is the difference of, summed over atoms.
The second rung of the failure ladder: it separates Hartree from XC and all-electron from pseudo, which between them localize a discrepancy to a single step of the engine.
Quantum ESPRESSO prints four quantities under the same names, but its pseudo-branch lines already carry the minus sign of E¹ − Ẽ¹: its four add to its printed one-center total, where these four are unsigned branch energies and have to be differenced. Differencing its printed values instead — which is what gave −3.407 Ry against a printed −12.6126 Ry on diamond — is the wrong combination, not evidence of a different decomposition. Its component print is also per-process rather than reduced, so under MPI the four can be partial sums even when the total is not.
Definition at line 357 of file scf_terms.hpp.
| Real q3::paw_one_center::PawOneCenterTerms::BranchTotals::all_electron_hartree {0.0} |
Definition at line 358 of file scf_terms.hpp.
| Real q3::paw_one_center::PawOneCenterTerms::BranchTotals::all_electron_xc {0.0} |
Definition at line 360 of file scf_terms.hpp.
| Real q3::paw_one_center::PawOneCenterTerms::BranchTotals::pseudo_hartree {0.0} |
Definition at line 359 of file scf_terms.hpp.
| Real q3::paw_one_center::PawOneCenterTerms::BranchTotals::pseudo_xc {0.0} |
Definition at line 361 of file scf_terms.hpp.
1.9.8 