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"index_location": "end" + } + } + ], + "attributes": {}, + "zarr_format": 3, + "node_type": "array", + "storage_transformers": [] +} \ No newline at end of file diff --git a/occC/p2/droplet/group_000.zarr/zarr.json b/occC/p2/droplet/group_000.zarr/zarr.json new file mode 100644 index 0000000000000000000000000000000000000000..30d28520e6ce44f3960cdfa661633e39ac490278 --- /dev/null +++ b/occC/p2/droplet/group_000.zarr/zarr.json @@ -0,0 +1,4262 @@ +{ + "attributes": { + "schema": "omol_elec/pass_a/2", + "shells": [ + "s", + "p", + "d", + "f", + "g" + ], + "scalar_f8_cols": [ + "e_total", + "e_total_engrad", + "e_nuc_rep", + "e_one_elec", + "e_two_elec", + "e_kinetic", + "virial_ratio", + "e_xc", + "e_nl", + "e_exchange", + "n_alpha_int", + "n_beta_int", + "s2", + "s2_ideal", + "s2_dev", + "conv_denergy", + "conv_maxdp", + "conv_rmsdp", + "conv_diiserr", + "smallest_ovlp_eig", + "grad_norm", + "grad_rms", + "grad_max", + "run_time_s", + "dipole_au", + "dipole_debye", + "quad_iso", + 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"quad_total_2", + "quad_total_3", + "quad_total_4", + "quad_total_5" + ], + "atom_f8_cols": [ + "coords_x", + "coords_y", + "coords_z", + "forces_x", + "forces_y", + "forces_z", + "mulliken_q", + "mulliken_s", + "loewdin_q", + "loewdin_s", + "mayer_NA", + "mayer_ZA", + "mayer_QA", + "mayer_VA", + "mayer_BVA", + "mayer_FA", + "npa_q", + "npa_atom_core", + "npa_atom_val", + "npa_atom_ryd", + "npa_spin" + ], + "atom_shell_cols": [ + "mulliken_shell_q_s", + "mulliken_shell_q_p", + "mulliken_shell_q_d", + "mulliken_shell_q_f", + "mulliken_shell_q_g", + "mulliken_shell_s_s", + "mulliken_shell_s_p", + "mulliken_shell_s_d", + "mulliken_shell_s_f", + "mulliken_shell_s_g", + "loewdin_shell_q_s", + "loewdin_shell_q_p", + "loewdin_shell_q_d", + "loewdin_shell_q_f", + "loewdin_shell_q_g", + "loewdin_shell_s_s", + "loewdin_shell_s_p", + "loewdin_shell_s_d", + "loewdin_shell_s_f", + "loewdin_shell_s_g", + "natural_config_s", + "natural_config_p", + "natural_config_d", + "natural_config_f", + "natural_config_g" + ], + "pair_names": [ + "mayer_bo", + "loewdin_bo", + "mulliken_ovlp" + ], + "dataset": "droplet", + "has_matrices": true, + "has_mo": true, + "mo_schema": "omol_elec/pass_b1/2", + "mo_dtype": "f4", + "mo_i_cols": [ + "nocc_a", + "nocc_b", + "gbw_nbas", + "gbw_nop" + ], + "mo_f8_cols": [ + "occ_sum_a", + "occ_sum_b", + "eps_err_a", + "eps_err_b", + "fc_offdiag_a", + "fc_offdiag_b", + "fc_diag_err_a", + "fc_diag_err_b", + "fc_bound_a", + "fc_bound_b" + ], + "mo_flag_cols": [ + "gbw_found", + "nbas_match", + "nspin_match", + "nelec_match", + "spin_match", + "eps_checked", + "eps_match", + "occ_contiguous", + "fock_checked", + "fock_match", + "mo_ok" + ], + "mo_layout": "cmo_x[o[i]:o[i+1]].reshape(nocc_x, nbas) = C_occ^T (row k = occupied MO k over AOs, ORCA AO order); derived from the full-C store", + "mo_content": "occupied", + "calc_id": [ + "droplet__205_C2H6O_3_group_123_shell_5_0_1", + "droplet__488_CH4O_3_group_40_shell_10_0_1", + 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