"description":"First name of a author of NOMAD repository data (includes middle names)",
"dtypeStr":"C",
"name":"author_first_name",
"superNames":[
"section_author_info"
]
},{
"description":"Last name of a author to NOMAD repository data",
"dtypeStr":"C",
"name":"author_last_name",
"superNames":[
"section_author_info"
]
},{
"description":"Name (fista and last name) of an author of NOMAD repository data",
"dtypeStr":"C",
"name":"author_name",
"superNames":[
"section_author_info"
]
},{
"description":"Identifier of the author used in the repository",
"dtypeStr":"i",
"name":"author_repository_id",
"superNames":[
"section_author_info"
]
},{
"description":"The type of citation (internal or external)",
"dtypeStr":"C",
"name":"citation_type",
"superNames":[
"section_citation"
]
},{
"description":"String defining the citation",
"dtypeStr":"C",
"name":"citation_value",
"superNames":[
"section_citation"
]
},{
"description":"List of the indexes involved in this constraint. The fist atom has index 1, the last number_of_topology_atoms.",
"dtypeStr":"i",
...
...
@@ -102,6 +144,72 @@
"superNames":[
"section_constraint"
]
},{
"description":"Name of NOMAD repository dataset",
"dtypeStr":"C",
"name":"dataset_name",
"superNames":[
"section_repository_dataset"
]
},{
"description":"Type of DFT+U functional (such as DFT/DFT+U double-counting compensation). Valid names are described in the [dft\\_plus\\_u\\_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-plus-u-functional).",
"dtypeStr":"C",
"name":"dft_plus_u_functional",
"shape":[],
"superNames":[
"section_method"
]
},{
"description":"DFT+U-orbital setting: atom index (references index of atom_labels/atom_positions)",
"dtypeStr":"i",
"name":"dft_plus_u_orbital_atom",
"shape":[],
"superNames":[
"section_dft_plus_u_orbital"
]
},{
"description":"DFT+U-orbital setting: value J (exchange interaction)",
"dtypeStr":"f",
"name":"dft_plus_u_orbital_J",
"shape":[],
"superNames":[
"energy_value",
"section_dft_plus_u_orbital"
]
},{
"description":"DFT+U-orbital setting: orbital label (normally (n,l)), notation: '3d', '4f', ...",
"dtypeStr":"C",
"name":"dft_plus_u_orbital_label",
"shape":[],
"superNames":[
"section_dft_plus_u_orbital"
]
},{
"description":"DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses it",
"dtypeStr":"f",
"name":"dft_plus_u_orbital_U_effective",
"shape":[],
"superNames":[
"energy_value",
"section_dft_plus_u_orbital"
]
},{
"description":"DFT+U-orbital setting: value U (on-site Coulomb interaction)",
"dtypeStr":"f",
"name":"dft_plus_u_orbital_U",
"shape":[],
"superNames":[
"energy_value",
"section_dft_plus_u_orbital"
]
},{
"description":"DFT+U: Type of orbitals used for projection in order to calculate occupation numbers. Valid names are described in the [dft\\_plus\\_u\\_projection\\_type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-plus-u-projection-type).",
"dtypeStr":"C",
"name":"dft_plus_u_projection_type",
"shape":[],
"superNames":[
"section_method"
]
},{
"description":"Component of the correlation (C) energy at the GGA (or MetaGGA) level using the self-consistent density of the target XC functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
"dtypeStr":"f",
...
...
@@ -113,14 +221,16 @@
],
"units":"J"
},{
"description":"Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the selfconsistent density of the target functional, scaled accordingly to the mixing parameter.",
"description":"Fermi energy (separates occupied from unoccupied single-particle states in metals) during the self-consistent field (SCF) iterations.",
"dtypeStr":"f",
"name":"energy_X_mGGA_scaled",
"name":"energy_reference_fermi_iteration",
"repeats":false,
"shape":[],
"shape":[
"number_of_spin_channels"
],
"superNames":[
"energy_component",
"section_single_configuration_calculation"
"energy_type_reference",
"section_scf_iteration"
],
"units":"J"
},{
...
...
@@ -128,65 +238,75 @@
"dtypeStr":"f",
"name":"energy_reference_fermi",
"repeats":false,
"shape":["number_of_spin_channels"],
"shape":[
"number_of_spin_channels"
],
"superNames":[
"energy_type_reference",
"section_single_configuration_calculation"
],
"units":"J"
},{
"description":"Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems)",
"description":"Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems) during the self-consistent field (SCF) iterations.",
"description":"Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems)",
"description":"Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems)",
"dtypeStr":"f",
"name":"energy_reference_lowest_unoccupied",
"name":"energy_reference_highest_occupied",
"repeats":false,
"shape":["number_of_spin_channels"],
"shape":[
"number_of_spin_channels"
],
"superNames":[
"energy_type_reference",
"section_single_configuration_calculation"
],
"units":"J"
},{
"description":"Fermi energy (separates occupied from unoccupied single-particle states in metals) during the self-consistent field (SCF) iterations.",
"description":"Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems) during the self-consistent field (SCF) iterations.",
"description":"Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems) during the self-consistent field (SCF) iterations.",
"description":"Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems)",
"description":"Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems) during the self-consistent field (SCF) iterations.",
"description":"Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the selfconsistent density of the target functional, scaled accordingly to the mixing parameter.",
"description":"Section containing information about the original upload to NOMAD repository",
"kindStr":"type_section",
"name":"section_repository_info",
"superNames":[
"section_run"
]
},{
"description":"Information about the person with whom this calculation is shared with",
"kindStr":"type_section",
"name":"section_shared_with",
"superNames":[
"section_repository_info"
]
},{
"description":"Section containing the definition of topology (connectivity among atoms in force fileds), force field, and constraints of a system.",
"kindStr":"type_section",
...
...
@@ -523,6 +860,13 @@
"superNames":[
"section_run"
]
},{
"description":"Information about the person who uploaded the data to NOMAD repository",
"kindStr":"type_section",
"name":"section_uploader",
"superNames":[
"section_repository_info"
]
},{
"description":"Parameters of an atom within a molecule.",
"kindStr":"type_abstract_document_content",
...
...
@@ -540,6 +884,27 @@
"kindStr":"type_abstract_document_content",
"name":"settings_interaction",
"superNames":[]
},{
"description":"First name of someone this calculation is shared with",
"dtypeStr":"C",
"name":"shared_with_first_name",
"superNames":[
"section_shared_with"
]
},{
"description":"Last name of the uploader to NOMAD repository",
"dtypeStr":"C",
"name":"shared_with_last_name",
"superNames":[
"section_shared_with"
]
},{
"description":"username of a person this calculation is shared with",
"dtypeStr":"C",
"name":"shared_with_username",
"superNames":[
"section_shared_with"
]
},{
"description":"A unique string idenfiying the force field defined in this section. Strategies to define it are discussed in the [topology\\_force\\_field\\_name](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/topology-force-field-name).",
"dtypeStr":"C",
...
...
@@ -561,188 +926,71 @@
"section_system"
]
},{
"description":"DFT+U: Type of orbitals used for projection in order to calculate occupation numbers. Valid names are described in the [dft\\_plus\\_u\\_projection\\_type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-plus-u-projection-type).",
"name":"dft_plus_u_projection_type",
"dtypeStr":"C",
"shape":[],
"description":"Transition dipole moments.",
"dtypeStr":"f",
"name":"transition_dipole_moments",
"shape":[
"number_of_excited_states",
3
],
"superNames":[
"section_method"
"section_excited_states"
]
},{
"description":"Type of DFT+U functional (such as DFT/DFT+U double-counting compensation). Valid names are described in the [dft\\_plus\\_u\\_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-plus-u-functional).",
"name":"dft_plus_u_functional",
"description":"Comment on data uploaded to NOMAD repository",
"dtypeStr":"C",
"shape":[],
"name":"upload_comment",
"superNames":[
"section_method"
"section_repository_info"
]
},{
"description":"Section for DFT+U-settings of a single orbital",
"name":"section_dft_plus_u_orbital",
"kindStr":"type_section",
"description":"Date/time when the data was uploaded to NOMAD repository (offset from *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds)",
"dtypeStr":"f",
"name":"upload_date",
"superNames":[
"section_method"
"section_repository_info"
]
},{
"description":"DFT+U-orbital setting: atom index (references index of atom_labels/atom_positions)",
"name":"dft_plus_u_orbital_atom",
"description":"Unique ID of the upload 'block' (upload could have been split into many archives)",
"dtypeStr":"i",
"shape":[],
"name":"upload_id",
"superNames":[
"section_dft_plus_u_orbital"
"section_repository_info"
]
},{
"description":"DFT+U-orbital setting: orbital label (normally (n,l)), notation: '3d', '4f', ...",
"name":"dft_plus_u_orbital_label",
"description":"Comment on datarepository identifier for an upload",
"dtypeStr":"C",
"shape":[],
"superNames":[
"section_dft_plus_u_orbital"
]
},{
"description":"DFT+U-orbital setting: value U (on-site Coulomb interaction)",
"name":"dft_plus_u_orbital_U",
"dtypeStr":"f",
"shape":[],
"name":"upload_repository_id",
"superNames":[
"energy_value",
"section_dft_plus_u_orbital"
"section_repository_info"
]
},{
"description":"DFT+U-orbital setting: value J (exchange interaction)",
"name":"dft_plus_u_orbital_J",
"dtypeStr":"f",
"shape":[],
"description":"First name of the uploader to NOMAD repository (includes middle names)",
"dtypeStr":"C",
"name":"uploader_first_name",
"superNames":[
"energy_value",
"section_dft_plus_u_orbital"
"section_uploader"
]
},{
"description":"DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses it",
"name":"dft_plus_u_orbital_U_effective",
"dtypeStr":"f",
"shape":[],
"superNames":[
"energy_value",
"section_dft_plus_u_orbital"
]
},{
"description":"Excited states properties.",
"kindStr":"type_section",
"name":"section_excited_states",
"description":"Last name of the uploader to NOMAD repository",
"dtypeStr":"C",
"name":"uploader_last_name",
"superNames":[
"section_single_configuration_calculation"
"section_uploader"
]
},{
"description":"Number of excited states.",
"name":"number_of_excited_states",
"description":"First name of the uploader to NOMAD repository (includes middle names)",
"dtypeStr":"i",
"kindStr":"type_dimension",
"shape":[],
"superNames":[
"section_excited_states"
]
},{
"description":"Excitation energies.",
"name":"excitation_energies",
"dtypeStr":"f",
"shape":[
"number_of_excited_states"
],
"superNames":[
"energy_value",
"section_excited_states"
]
},{
"description":"Excited states oscillator strengths.",
"name":"oscillator_strengths",
"dtypeStr":"f",
"shape":[
"number_of_excited_states"
],
"name":"uploader_repo_id",
"superNames":[
"section_excited_states"
"section_uploader"
]
},{
"description":"Transition dipole moments.",
"name":"transition_dipole_moments",
"dtypeStr":"f",
"shape":[
"number_of_excited_states",
3
],
"description":"username of the uploader",
"dtypeStr":"C",
"name":"uploader_username",
"superNames":[
"section_excited_states"
"section_uploader"
]
},{
"name":"section_repository_info",
"kindStr":"type_section",
"superNames":["section_run"],
"description":"Section containing information about the original upload to NOMAD repository"
},{
"name":"upload_id",
"dtypeStr":"i",
"superNames":["section_repository_info"],
"description":"Unique ID of the upload 'block' (upload could have been split into many archives)"
},{
"name":"section_uploader",
"kindStr":"type_section",
"superNames":["section_repository_info"],
"description":"Information about the person who uploaded the data to NOMAD repository"
},{
"name":"uploader_first_name",
"dtypeStr":"C",
"superNames":["section_uploader"],
"description":"First name of the uploader to NOMAD repository (includes middle names)"
},{
"name":"uploader_last_name",
"dtypeStr":"C",
"superNames":["section_uploader"],
"description":"Last name of the uploader to NOMAD repository"
},{
"name":"section_coauthor_info",
"kindStr":"type_section",
"superNames":["section_repository_info"],
"description":"Information about the coauthors of data uploaded to NOMAD repository"
},{
"name":"coauthor_first_name",
"dtypeStr":"C",
"superNames":["section_coauthor_info"],
"description":"First name of a coauthor of NOMAD repository data (includes middle names)"
},{
"name":"coauthor_last_name",
"dtypeStr":"C",
"superNames":["section_coauthor_info"],
"description":"Last name of a coauthor to NOMAD repository data"
},{
"name":"upload_comment",
"dtypeStr":"C",
"superNames":["section_repository_info"],
"description":"Comment on data uploaded to NOMAD repository"
},{
"name":"upload_date",
"dtypeStr":"f",
"superNames":["section_repository_info"],
"description":"Date/time when the data was uploaded to NOMAD repository (offset from *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds)"