| 47 | namespace { |
| 48 | |
| 49 | struct EnergyComponents { |
| 50 | double e_kin_ha = 0.0; |
| 51 | // Stored in Hartree (divided by HA_TO_EV at computation). |
| 52 | double e_ext_ha = 0.0; |
| 53 | double e_hartree_ha = 0.0; |
| 54 | double e_xc_ha = 0.0; |
| 55 | double e_nl_ha = 0.0; |
| 56 | double e_vh_rho_ha = 0.0; |
| 57 | double e_vxc_rho_ha = 0.0; |
| 58 | double e_band_ha = 0.0; |
| 59 | double e_band_raw_ha = 0.0; |
| 60 | double e_band_xc_shift_ha = 0.0; |
| 61 | double e_band_xc_shift_correction_ha = 0.0; |
| 62 | double e_band_occupied_electron_sum = 0.0; |
| 63 | double e_double_count_ha = 0.0; |
| 64 | double e_total_band_dc_ha = 0.0; |
| 65 | double e_nl_matrix_ha = 0.0; |
| 66 | double e_nl_residual_ha = 0.0; |
| 67 | double e_nl_mismatch_ha = 0.0; |
| 68 | }; |
| 69 | |
| 70 | struct OverlapNormMetrics { |
| 71 | double weighted_euclid_norm_sum = 0.0; |
nothing calls this directly
no outgoing calls
no test coverage detected