Commit 2013e925 authored by Rosendo Valero Montero's avatar Rosendo Valero Montero
Browse files

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

parents 422b985b 0e0a16e9
......@@ -63,6 +63,10 @@
"relativePath": "atk.nomadmetainfo.json"
}, {
"relativePath": "gamess.nomadmetainfo.json"
}, {
"relativePath": "orca.nomadmetainfo.json"
}, {
"relativePath": "fplo.nomadmetainfo.json"
}],
"metaInfos": [ ]
}
......@@ -156,6 +156,39 @@
"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.",
"dtypeStr": "f",
"name": "energy_reference_fermi_iteration",
"repeats": false,
"shape": ["number_of_spin_channels"],
"superNames": [
"energy_type_reference",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems) during the self-consistent field (SCF) iterations.",
"dtypeStr": "f",
"name": "energy_reference_highest_occupied_iteration",
"repeats": false,
"shape": ["number_of_spin_channels"],
"superNames": [
"energy_type_reference",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems) during the self-consistent field (SCF) iterations.",
"dtypeStr": "f",
"name": "energy_reference_lowest_unoccupied_iteration",
"repeats": false,
"shape": ["number_of_spin_channels"],
"superNames": [
"energy_type_reference",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level using the self consistent density of the target functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
"dtypeStr": "f",
......
......@@ -1052,7 +1052,7 @@
"name": "x_crystal_forces_matrix_atom_gen_dir",
"shape": [],
"superNames": [
"x_crystal_section_forces_matrix_atom"
"x_crystal_section_forces_matrix_atom_gen"
]
}, {
"description": "Element symbol in atom list of forces section (e.g. in ATOM MAX ABS(DGRAD) TOTAL ENERGY (AU) N.CYC DE SYM. 2 CL DY GENERATED FROM A PREVIOUS LINE)",
......@@ -1060,7 +1060,7 @@
"name": "x_crystal_forces_matrix_atom_gen_element",
"shape": [],
"superNames": [
"x_crystal_section_forces_matrix_atom"
"x_crystal_section_forces_matrix_atom_gen"
]
}, {
"description": "Atom label in atom list of forces section (e.g. in ATOM MAX ABS(DGRAD) TOTAL ENERGY (AU) N.CYC DE SYM. 2 CL DY GENERATED FROM A PREVIOUS LINE)",
......@@ -1068,7 +1068,7 @@
"name": "x_crystal_forces_matrix_atom_gen_label",
"shape": [],
"superNames": [
"x_crystal_section_forces_matrix_atom"
"x_crystal_section_forces_matrix_atom_gen"
]
}, {
"description": "MAX ABS(DGRAD) in atom list of forces section (e.g. in ATOM MAX ABS(DGRAD) TOTAL ENERGY (AU) N.CYC DE SYM. X 9.7672E-05 -6.214953997616E+02 4 2.8014E-07 8)",
......@@ -1675,15 +1675,7 @@
"x_crystal_section_info"
]
}, {
"description": "2nd line of TYPE OF CALCULATION: e.g. HARTREE-FOCK HAMILTONIAN",
"dtypeStr": "C",
"name": "x_crystal_info_type_of_calculation2",
"shape": [],
"superNames": [
"x_crystal_section_info"
]
}, {
"description": "TYPE OF CALCULATION : RESTRICTED CLOSED SHELL",
"description": "The type of the calculation that was performed.",
"dtypeStr": "C",
"name": "x_crystal_info_type_of_calculation",
"shape": [],
......@@ -4447,6 +4439,52 @@
"name": "x_crystal_section_input",
"shape": [],
"superNames": ["section_run"]
}, {
"description": "DFT input.",
"kindStr": "type_section",
"name": "x_crystal_section_input_dft",
"shape": [],
"superNames": ["x_crystal_section_input"]
}, {
"description": "DFT exchange-correlation functional shortcut name",
"dtypeStr": "C",
"name": "x_crystal_input_dft_xc_shortcut",
"shape": [],
"superNames": [
"x_crystal_section_input_dft"
]
}, {
"description": "DFT exchange functional name",
"dtypeStr": "C",
"name": "x_crystal_input_dft_exchange",
"shape": [],
"superNames": [
"x_crystal_section_input_dft"
]
}, {
"description": "DFT correlation functional name",
"dtypeStr": "C",
"name": "x_crystal_input_dft_correlation",
"shape": [],
"superNames": [
"x_crystal_section_input_dft"
]
}, {
"description": "Crystal system type name.",
"dtypeStr": "C",
"name": "x_crystal_input_system_type",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Crystal calculation type name.",
"dtypeStr": "C",
"name": "x_crystal_input_calculation_type",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Mode",
"kindStr": "type_section",
......@@ -5519,7 +5557,7 @@
]
}, {
"description": "Spacegroup corresponding to the pointgroup.",
"dtypeStr": "i",
"dtypeStr": "C",
"name": "x_crystal_pointgroup_corresponding_spacegroup",
"shape": [],
"superNames": [
......
{
"type": "nomad_meta_info_1_0",
"description": "meta info used by the FPLO parser, all names are expected to start with x_fplo_",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}, {
"relativePath": "meta_types.nomadmetainfo.json"
}, {
"relativePath": "fplo.temporaries.nomadmetainfo.json"
}],
"metaInfos": [
{
"description": "FPLO sub version",
"name": "x_fplo_program_version_sub",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "FPLO compilation options",
"name": "x_fplo_program_compilation_options",
"dtypeStr": "C",
"repeats": true,
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Reciprocal Lattice vectors (in Cartesian coordinates). The first index runs over the $x,y,z$ Cartesian coordinates, and the second index runs over the 3 lattice vectors.",
"dtypeStr": "f",
"name": "x_fplo_reciprocal_cell",
"repeats": false,
"shape": [
3,
3
],
"superNames": [
"configuration_core"
],
"units": "1/m"
}, {
"description": "FPLO-internal index for each atom",
"name": "x_fplo_atom_idx",
"dtypeStr": "i",
"shape": ["number_of_atoms"],
"superNames": [
"section_system"
]
}, {
"description": "Wyckoff position index of each atom",
"name": "x_fplo_atom_wyckoff_idx",
"dtypeStr": "i",
"shape": ["number_of_atoms"],
"superNames": [
"section_system"
]
}, {
"description": "CPA block of each atom",
"name": "x_fplo_atom_cpa_block",
"dtypeStr": "i",
"shape": ["number_of_atoms"],
"superNames": [
"section_system"
]
}, {
"description": "FPLO structure type: Crystal/Molecule",
"name": "x_fplo_structure_type",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "FPLO number xc functional",
"name": "x_fplo_xc_functional_number",
"dtypeStr": "i",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "FPLO notation of xc functional",
"name": "x_fplo_xc_functional",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "FPLO projection method for DFT+U calculation",
"name": "x_fplo_dftPu_projection",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "FPLO notation for DFT+U functional",
"name": "x_fplo_dftPu_functional",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Atom/Orbital dependent DFT+U properties",
"name": "x_fplo_section_dftPu_orbital",
"kindStr": "type_section",
"superNames": [
"section_method"
]
}, {
"description": "Atom/Orbital dependent DFT+U property: atom index",
"name": "x_fplo_dftPu_orbital_atom",
"dtypeStr": "i",
"shape": [],
"superNames": [
"x_fplo_section_dftPu_orbital"
]
}, {
"description": "Atom/Orbital dependent DFT+U property: orbital label (normally (n,l)), notation: '3d', '4f', ...",
"name": "x_fplo_dftPu_orbital_label",
"dtypeStr": "C",
"shape": [],
"superNames": [
"x_fplo_section_dftPu_orbital"
]
}, {
"description": "Atom/Orbital dependent DFT+U property: value U",
"name": "x_fplo_dftPu_orbital_U",
"dtypeStr": "f",
"shape": [],
"superNames": [
"energy_value",
"x_fplo_section_dftPu_orbital"
]
}, {
"description": "Atom/Orbital dependent DFT+U property: value J",
"name": "x_fplo_dftPu_orbital_J",
"dtypeStr": "f",
"shape": [],
"superNames": [
"energy_value",
"x_fplo_section_dftPu_orbital"
]
}, {
"description": "Atom/Orbital dependent DFT+U property: value Ueff",
"name": "x_fplo_dftPu_orbital_Ueff",
"dtypeStr": "f",
"shape": [],
"superNames": [
"energy_value",
"x_fplo_section_dftPu_orbital"
]
},
{
"description": "FPLO: Atom/Orbital dependent DFT+U property: element",
"name": "x_fplo_dftPu_orbital_element",
"dtypeStr": "C",
"shape": [],
"superNames": [
"x_fplo_section_dftPu_orbital"
]
}, {
"description": "FPLO: Atom/Orbital dependent DFT+U property: species index",
"name": "x_fplo_dftPu_orbital_species",
"dtypeStr": "i",
"shape": [],
"superNames": [
"x_fplo_section_dftPu_orbital"
]
}, {
"description": "FPLO: Atom/Orbital dependent DFT+U property: value F0",
"name": "x_fplo_dftPu_orbital_F0",
"dtypeStr": "f",
"shape": [],
"superNames": [
"energy_value",
"x_fplo_section_dftPu_orbital"
]
}, {
"description": "FPLO: Atom/Orbital dependent DFT+U property: value F2",
"name": "x_fplo_dftPu_orbital_F2",
"dtypeStr": "f",
"shape": [],
"superNames": [
"energy_value",
"x_fplo_section_dftPu_orbital"
]
}, {
"description": "FPLO: Atom/Orbital dependent DFT+U property: value F4",
"name": "x_fplo_dftPu_orbital_F4",
"dtypeStr": "f",
"shape": [],
"superNames": [
"energy_value",
"x_fplo_section_dftPu_orbital"
]
}, {
"description": "FPLO: Atom/Orbital dependent DFT+U property: value F6",
"name": "x_fplo_dftPu_orbital_F6",
"dtypeStr": "f",
"shape": [],
"superNames": [
"energy_value",
"x_fplo_section_dftPu_orbital"
]
}
]
}
{
"type": "nomad_meta_info_1_0",
"description": "meta info for temporaries used by the FPLO parser, all names are expected to start with x_fplo_t_",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}, {
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [
{
"description": "temporary: FPLO main version",
"name": "x_fplo_t_program_version_main",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "temporary: FPLO release number",
"name": "x_fplo_t_program_version_release",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "temporary: FPLO run hosts",
"name": "x_fplo_t_run_hosts",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Temporary storage for direct lattice vectors, x-component",
"name": "x_fplo_t_vec_a_x",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Temporary storage for direct lattice vectors, y-component",
"name": "x_fplo_t_vec_a_y",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Temporary storage for direct lattice vectors, z-component",
"name": "x_fplo_t_vec_a_z",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Temporary storage for reciprocal lattice vectors, x-component",
"name": "x_fplo_t_vec_b_x",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Temporary storage for reciprocal lattice vectors, y-component",
"name": "x_fplo_t_vec_b_y",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Temporary storage for reciprocal lattice vectors, z-component",
"name": "x_fplo_t_vec_b_z",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Temporary storage for atom positions, x-component",
"name": "x_fplo_t_atom_positions_x",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Temporary storage for atom positions, y-component",
"name": "x_fplo_t_atom_positions_y",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Temporary storage for atom positions, z-component",
"name": "x_fplo_t_atom_positions_z",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Temporary storage for FPLO atom index",
"name": "x_fplo_t_atom_idx",
"dtypeStr": "i",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Temporary storage for FPLO atom labels",
"name": "x_fplo_t_atom_labels",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Temporary storage for FPLO Wyckoff position index of each atom",
"name": "x_fplo_t_atom_wyckoff_idx",
"dtypeStr": "i",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Temporary storage for FPLO CPA block of each atom",
"name": "x_fplo_t_atom_cpa_block",
"dtypeStr": "i",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Temporary storage for FPLO relativistic method",
"name": "x_fplo_t_relativity_method",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U species",
"name": "x_fplo_t_dftPu_species_subshell_species",
"dtypeStr": "i",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U element",
"name": "x_fplo_t_dftPu_species_subshell_element",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U (n,l)subshell",
"name": "x_fplo_t_dftPu_species_subshell_subshell",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U F0",
"name": "x_fplo_t_dftPu_species_subshell_F0",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U F2",
"name": "x_fplo_t_dftPu_species_subshell_F2",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U F4",
"name": "x_fplo_t_dftPu_species_subshell_F4",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U F6",
"name": "x_fplo_t_dftPu_species_subshell_F6",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U U",
"name": "x_fplo_t_dftPu_species_subshell_U",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U J",
"name": "x_fplo_t_dftPu_species_subshell_J",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Temporary storage for FPLO per site DFT+U index",
"name": "x_fplo_t_dftPu_site_index",
"dtypeStr": "i",