Commit 05e3ce5f authored by Martina Stella's avatar Martina Stella
Browse files

Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info

parents 1620d71b 6ad6d664
......@@ -216,20 +216,21 @@
]
}, {
"description": "Charge of the atom type in au.",
"dtypeStr": "C",
"dtypeStr": "f",
"name": "atom_type_charge",
"shape": [],
"superNames": [
"section_atom_type"
]
}, {
"description": "Mass of the atom type in au.",
"dtypeStr": "C",
"description": "Mass of the atom type in kg.",
"dtypeStr": "f",
"name": "atom_type_mass",
"shape": [],
"superNames": [
"section_atom_type"
]
],
"units": "kg"
}, {
"description": "Name (label) of the atom type.",
"dtypeStr": "C",
......
......@@ -7,6 +7,193 @@
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "Brillouin zone volume",
"dtypeStr": "f",
"name": "exciting_brillouin_zone_volume",
"superNames": [
"section_system_description"
],
"units": "m^-3"
}, {
"description": "Core-electron kinetic energy",
"dtypeStr": "f",
"name": "exciting_core_electron_kinetic_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Core-electron kinetic energy final",
"dtypeStr": "f",
"name": "exciting_core_electron_kinetic_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Correlation energy",
"dtypeStr": "f",
"name": "exciting_correlation_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Correlation energy final",
"dtypeStr": "f",
"name": "exciting_correlation_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Coulomb energy",
"dtypeStr": "f",
"name": "exciting_coulomb_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Coulomb energy final",
"dtypeStr": "f",
"name": "exciting_coulomb_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Coulomb potential energy",
"dtypeStr": "f",
"name": "exciting_coulomb_potential_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Coulomb potential energy final",
"dtypeStr": "f",
"name": "exciting_coulomb_potential_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "energy value for a dos point",
"dtypeStr": "f",
"name": "exciting_dos_energy",
"repeats": true,
"shape": [],
"superNames": [
"energy_value",
"exciting_section_dos"
],
"units": "J"
}, {
"description": "Density of states values",
"dtypeStr": "f",
"name": "exciting_dos_value",
"repeats": true,
"shape": [],
"superNames": [
"exciting_section_dos"
],
"units": "J^-1"
}, {
"description": "Effective potential energy",
"dtypeStr": "f",
"name": "exciting_effective_potential_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Effective potential energy final",
"dtypeStr": "f",
"name": "exciting_effective_potential_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Electron-nuclear energy",
"dtypeStr": "f",
"name": "exciting_electron_nuclear_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Electron-nuclear energy final",
"dtypeStr": "f",
"name": "exciting_electron_nuclear_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Exchange energy",
"dtypeStr": "f",
"name": "exciting_exchange_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Exchange energy final",
"dtypeStr": "f",
"name": "exciting_exchange_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Fermi energy",
"dtypeStr": "f",
"name": "exciting_fermi_energy_scf_iteration",
"shape": [],
"superNames": [
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Fermi energy final",
"dtypeStr": "f",
"name": "exciting_fermi_energy",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "x component of lattice vector",
"dtypeStr": "f",
"name": "exciting_geometry_lattice_vector_x",
......@@ -33,6 +220,73 @@
"exciting_section_lattice_vectors"
],
"units": "m"
}, {
"description": "Hartree energy",
"dtypeStr": "f",
"name": "exciting_hartree_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Hartree energy final",
"dtypeStr": "f",
"name": "exciting_hartree_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Madelung energy",
"dtypeStr": "f",
"name": "exciting_madelung_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Madelung energy final",
"dtypeStr": "f",
"name": "exciting_madelung_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Nuclear-nuclear energy",
"dtypeStr": "f",
"name": "exciting_nuclear_nuclear_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Nuclear-nuclear energy final",
"dtypeStr": "f",
"name": "exciting_nuclear_nuclear_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "dos values",
"kindStr": "type_section",
"name": "exciting_section_dos",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "lattice vectors",
"kindStr": "type_section",
......@@ -40,5 +294,33 @@
"superNames": [
"section_system_description"
]
}, {
"description": "unit cell volume",
"dtypeStr": "f",
"name": "exciting_unit_cell_volume",
"superNames": [
"section_system_description"
],
"units": "m^3"
}, {
"description": "XC potential",
"dtypeStr": "f",
"name": "exciting_XC_potential_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "XC potential final",
"dtypeStr": "f",
"name": "exciting_XC_potential",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}]
}
......@@ -458,6 +458,52 @@
"superNames": [
"fhi_aims_controlInOut_method"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_basis_func_eff_charge",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_basis_func_gauss_alpha",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
],
"units": "m**-2"
}, {
"description": "-",
"dtypeStr": "i",
"name": "fhi_aims_controlInOut_basis_func_gauss_l",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"dtypeStr": "i",
"name": "fhi_aims_controlInOut_basis_func_gauss_N",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_basis_func_gauss_weight",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"dtypeStr": "C",
......@@ -476,6 +522,25 @@
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_basis_func_occ",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_basis_func_primitive_gauss_alpha",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
],
"units": "m**-2"
}, {
"description": "-",
"dtypeStr": "f",
......@@ -598,6 +663,15 @@
"fhi_aims_controlInOut_method",
"settings_relativity"
]
}, {
"description": "-",
"dtypeStr": "C",
"name": "fhi_aims_controlInOut_pure_gaussian",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"dtypeStr": "f",
......@@ -629,6 +703,16 @@
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_species_charge",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_species_cut_pot",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
......@@ -637,6 +721,7 @@
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_species_mass",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
......@@ -646,6 +731,7 @@
"description": "-",
"dtypeStr": "C",
"name": "fhi_aims_controlInOut_species_name",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
......@@ -1048,6 +1134,7 @@
"description": "-",
"kindStr": "type_section",
"name": "fhi_aims_section_controlInOut_atom_species",
"repeats": true,
"superNames": [
"fhi_aims_controlInOut_method"
]
......@@ -1055,6 +1142,7 @@
"description": "-",
"kindStr": "type_section",
"name": "fhi_aims_section_controlInOut_basis_func",
"repeats": true,
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
......
......@@ -102,6 +102,17 @@
"superNames": [
"settings_barostat"
]
}, {
"description": "Reference to the atom type of each interaction atoms",
"dtypeStr": "r",
"name": "interaction_atoms_to_atom_type_ref",
"referencedSections": [
"section_atom_type"
],
"shape": [],
"superNames": [
"section_interaction"
]
}
]
......
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