diff --git a/meta_info/nomad_meta_info/dmol3.nomadmetainfo.json b/meta_info/nomad_meta_info/dmol3.nomadmetainfo.json index 6ac4f5a2fe02e89790573812493788595fa32cd7..2ff18bde85610e8d4625a54dfa14ac138c1e9f09 100644 --- a/meta_info/nomad_meta_info/dmol3.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/dmol3.nomadmetainfo.json @@ -451,6 +451,108 @@ "superNames": [ "section_method" ] + }, + + + + { + "description": "dmol3 binding energy at every SCF", + "dtypeStr": "f", + "name": "dmol3_binding_energy_scf_iteration", + "shape": [], + "superNames": [ + "section_scf_iteration" + ], + "units": "J" + }, + + + { + "description": "dmol3 convergence at every SCF", + "dtypeStr": "f", + "name": "dmol3_convergence_scf_iteration", + "shape": [], + "superNames": [ + "section_scf_iteration" + ] + }, + + { + "description": "dmol3 time at every SCF", + "dtypeStr": "f", + "name": "dmol3_time_scf_iteration", + "shape": [], + "superNames": [ + "section_scf_iteration" + ] + }, + + { + "description": "dmol3 iteration number at every SCF", + "dtypeStr": "i", + "name": "dmol3_number_scf_iteration", + "shape": [], + "superNames": [ + "section_scf_iteration" + ] + }, + + { + "description": "Single eigenvalue", + "dtypeStr": "f", + "name": "dmol3_eigenvalue_eigenvalue", + "repeats": true, + "shape": [], + "superNames": [ + "section_eigenvalues" + ], + "units": "J" + }, + + { + "description": "Occupation of single eigenfunction", + "dtypeStr": "f", + "name": "dmol3_eigenvalue_occupation", + "repeats": true, + "shape": [], + "superNames": [ + "section_eigenvalues" + ] + }, + + + { + "description": "Single total energy ", + "dtypeStr": "f", + "name": "dmol3_total_energy", + "repeats": true, + "shape": [], + "superNames": [ + "section_scf_iteration" + ], + "units": "J" + }, + + + + { + "description": "Hirshfeld Population Analysis", + "dtypeStr": "f", + "name": "dmol3_hirshfeld_population", + "shape": [], + "superNames": [ + "section_system_description" + ] + }, + + { + "description": "Mulliken Population Analysis", + "dtypeStr": "f", + "name": "dmol3_mulliken_population", + "shape": [], + "superNames": [ + "section_system_description" + ] } ]