From bfe5bc4daf4ca9bfb12e1ad8744e8f05e17a343a Mon Sep 17 00:00:00 2001
From: Fawzi Mohamed <fawzi.mohamed@fhi-berlin.mpg.de>
Date: Fri, 10 Jun 2016 11:50:43 +0200
Subject: [PATCH] normalization of meta info, adding required description to
exciting_xc_functional
---
.../exciting.nomadmetainfo.json | 684 +++++++++---------
1 file changed, 342 insertions(+), 342 deletions(-)
diff --git a/meta_info/nomad_meta_info/exciting.nomadmetainfo.json b/meta_info/nomad_meta_info/exciting.nomadmetainfo.json
index 176b4db..46f9ee2 100644
--- a/meta_info/nomad_meta_info/exciting.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/exciting.nomadmetainfo.json
@@ -7,213 +7,33 @@
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ {
- "description": "Brillouin zone volume",
- "dtypeStr": "f",
- "name": "exciting_brillouin_zone_volume",
- "superNames": [
- "section_system"
- ],
- "units": "m^-3"
- }, {
- "description": "Radius MT * Gmax",
- "dtypeStr": "f",
- "name": "exciting_rgkmax",
- "superNames": [
- "section_system"
- ],
- "units": "m"
- }, {
- "description": "K-points offset x component",
- "dtypeStr": "f",
- "name": "exciting_kpoint_offset_x",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "K-points offset y component",
- "dtypeStr": "f",
- "name": "exciting_kpoint_offset_y",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "K-points offset z component",
- "dtypeStr": "f",
- "name": "exciting_kpoint_offset_z",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "number k-points x",
- "dtypeStr": "f",
- "name": "exciting_number_kpoint_x",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "number k-points y",
- "dtypeStr": "f",
- "name": "exciting_number_kpoint_y",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "number k-points z",
- "dtypeStr": "f",
- "name": "exciting_number_kpoint_z",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "number k-points",
- "dtypeStr": "f",
- "name": "exciting_number_kpoints",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "Maximum length of |G|",
+ "description": "kpoints for bandstructure",
"dtypeStr": "f",
- "name": "exciting_gmaxvr",
+ "name": "exciting_band_k",
+ "repeats": true,
+ "shape": [],
"superNames": [
- "section_system"
+ "exciting_section_bandstructure"
],
"units": "m^-1"
}, {
- "description": "G-vector grid size x",
- "dtypeStr": "f",
- "name": "exciting_gvector_size_x",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "G-vector grid size y",
- "dtypeStr": "f",
- "name": "exciting_gvector_size_y",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "G-vector grid size z",
- "dtypeStr": "f",
- "name": "exciting_gvector_size_z",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "G-vector total",
- "dtypeStr": "f",
- "name": "exciting_gvector_total",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "Angular momentum cut-off for the APW functions",
- "dtypeStr": "f",
- "name": "exciting_lmaxapw",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "Nuclear charge",
- "dtypeStr": "f",
- "name": "exciting_nuclear_charge",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "Electronic charge",
- "dtypeStr": "f",
- "name": "exciting_electronic_charge",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "Core charge",
- "dtypeStr": "f",
- "name": "exciting_core_charge",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "Valence charge",
- "dtypeStr": "f",
- "name": "exciting_valence_charge",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "Effective Wigner radius",
+ "description": "Bandstructure energy values",
"dtypeStr": "f",
- "name": "exciting_wigner_radius",
+ "name": "exciting_band_value",
+ "repeats": true,
+ "shape": [],
"superNames": [
- "section_system"
+ "exciting_section_bandstructure"
],
- "units": "m"
- }, {
- "description": "Number of empty states",
- "dtypeStr": "f",
- "name": "exciting_empty_states",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "Total number of valence states",
- "dtypeStr": "f",
- "name": "exciting_valence_states",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "Maximum Hamiltonian size",
- "dtypeStr": "f",
- "name": "exciting_hamiltonian_size",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "Maximum number of plane-waves",
- "dtypeStr": "f",
- "name": "exciting_pw",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "Total number of local-orbitals",
- "dtypeStr": "f",
- "name": "exciting_lo",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "Smearing scheme for KS occupancies",
- "dtypeStr": "C",
- "name": "exciting_smearing_type",
- "superNames": [
- "section_system"
- ]
+ "units": "J"
}, {
- "description": "Smearing width for KS occupancies",
+ "description": "Brillouin zone volume",
"dtypeStr": "f",
- "name": "exciting_smearing_width",
- "superNames": [
- "section_system"
- ]
- }, {
- "description": "Mixing type for potential",
- "dtypeStr": "C",
- "name": "exciting_potential_mixing",
+ "name": "exciting_brillouin_zone_volume",
"superNames": [
"section_system"
- ]
- }, {
- "description": "exciting energy convergence",
- "dtypeStr": "f",
- "name": "exciting_energy_convergence_scf_iteration",
- "shape": [],
- "superNames": [
- "section_scf_iteration"
- ]
+ ],
+ "units": "m^-3"
}, {
"description": "exciting charge convergence",
"dtypeStr": "f",
@@ -223,21 +43,13 @@
"section_scf_iteration"
]
}, {
- "description": "exciting effective potential convergence",
+ "description": "Core charge",
"dtypeStr": "f",
- "name": "exciting_effective_potential_convergence_scf_iteration",
- "shape": [],
+ "name": "exciting_core_charge",
"superNames": [
- "section_scf_iteration"
+ "section_system"
]
}, {
- "description": "",
- "dtypeStr": "i",
- "name": "exciting_xc_functional",
- "superNames": [
- "section_method"
- ]
- }, {
"description": "Core-electron kinetic energy",
"dtypeStr": "f",
"name": "exciting_core_electron_kinetic_energy_scf_iteration",
@@ -257,25 +69,6 @@
"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": "DOS at Fermi energy",
- "dtypeStr": "f",
- "name": "exciting_dos_fermi_scf_iteration",
- "shape": [],
- "superNames": [
- "section_scf_iteration"
- ],
- "units": "J^-1"
}, {
"description": "Core leakage",
"dtypeStr": "f",
@@ -285,15 +78,6 @@
"section_scf_iteration"
],
"units": "C"
- }, {
- "description": "DOS at Fermi energy",
- "dtypeStr": "f",
- "name": "exciting_dos_fermi",
- "shape": [],
- "superNames": [
- "section_single_configuration_calculation"
- ],
- "units": "J^-1"
}, {
"description": "Core leakage",
"dtypeStr": "f",
@@ -304,67 +88,15 @@
],
"units": "C"
}, {
- "description": "Interstitial charge",
- "dtypeStr": "f",
- "name": "exciting_interstitial_charge_scf_iteration",
- "shape": [],
- "superNames": [
- "section_scf_iteration"
- ],
- "units": "C"
- }, {
- "description": "Interstitial charge",
- "dtypeStr": "f",
- "name": "exciting_interstitial_charge",
- "shape": [],
- "superNames": [
- "section_single_configuration_calculation"
- ],
- "units": "C"
- }, {
- "description": "Total charge in muffin-tins",
- "dtypeStr": "f",
- "name": "exciting_total_MT_charge_scf_iteration",
- "shape": [],
- "superNames": [
- "section_scf_iteration"
- ],
- "units": "C"
- }, {
- "description": "Total charge in muffin-tins",
- "dtypeStr": "f",
- "name": "exciting_total_MT_charge",
- "shape": [],
- "superNames": [
- "section_single_configuration_calculation"
- ],
- "units": "C"
- }, {
- "description": "Estimated fundamental gap",
+ "description": "Correlation energy",
"dtypeStr": "f",
- "name": "exciting_gap_scf_iteration",
+ "name": "exciting_correlation_energy_scf_iteration",
"shape": [],
"superNames": [
+ "energy_component",
"section_scf_iteration"
],
"units": "J"
- }, {
- "description": "Estimated fundamental gap",
- "dtypeStr": "f",
- "name": "exciting_gap",
- "shape": [],
- "superNames": [
- "section_single_configuration_calculation"
- ],
- "units": "J"
- }, {
- "description": "scf iteration time",
- "dtypeStr": "f",
- "name": "exciting_time_scf_iteration",
- "shape": [],
- "superNames": [
- "section_scf_iteration"
- ]
}, {
"description": "Correlation energy final",
"dtypeStr": "f",
@@ -427,36 +159,42 @@
],
"units": "J"
}, {
- "description": "Density of states values",
+ "description": "DOS at Fermi energy",
"dtypeStr": "f",
- "name": "exciting_dos_value",
- "repeats": true,
+ "name": "exciting_dos_fermi_scf_iteration",
"shape": [],
"superNames": [
- "exciting_section_dos"
+ "section_scf_iteration"
],
"units": "J^-1"
- },{
- "description": "kpoints for bandstructure",
+ }, {
+ "description": "DOS at Fermi energy",
"dtypeStr": "f",
- "name": "exciting_band_k",
- "repeats": true,
+ "name": "exciting_dos_fermi",
"shape": [],
"superNames": [
- "exciting_section_bandstructure"
+ "section_single_configuration_calculation"
],
- "units": "m^-1"
+ "units": "J^-1"
}, {
- "description": "Bandstructure energy values",
+ "description": "Density of states values",
"dtypeStr": "f",
- "name": "exciting_band_value",
+ "name": "exciting_dos_value",
"repeats": true,
"shape": [],
"superNames": [
- "exciting_section_bandstructure"
+ "exciting_section_dos"
],
- "units": "J"
- }, {
+ "units": "J^-1"
+ }, {
+ "description": "exciting effective potential convergence",
+ "dtypeStr": "f",
+ "name": "exciting_effective_potential_convergence_scf_iteration",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
"description": "Effective potential energy",
"dtypeStr": "f",
"name": "exciting_effective_potential_energy_scf_iteration",
@@ -496,6 +234,28 @@
"section_single_configuration_calculation"
],
"units": "J"
+ }, {
+ "description": "Electronic charge",
+ "dtypeStr": "f",
+ "name": "exciting_electronic_charge",
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Number of empty states",
+ "dtypeStr": "f",
+ "name": "exciting_empty_states",
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "exciting energy convergence",
+ "dtypeStr": "f",
+ "name": "exciting_energy_convergence_scf_iteration",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
}, {
"description": "Exchange energy",
"dtypeStr": "f",
@@ -533,7 +293,64 @@
"superNames": [
"section_single_configuration_calculation"
],
- "units": "J"
+ "units": "J"
+ }, {
+ "description": "Estimated fundamental gap",
+ "dtypeStr": "f",
+ "name": "exciting_gap_scf_iteration",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ],
+ "units": "J"
+ }, {
+ "description": "Estimated fundamental gap",
+ "dtypeStr": "f",
+ "name": "exciting_gap",
+ "shape": [],
+ "superNames": [
+ "section_single_configuration_calculation"
+ ],
+ "units": "J"
+ }, {
+ "description": "labels of atom",
+ "dtypeStr": "C",
+ "name": "exciting_geometry_atom_labels",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "x component of atomic position",
+ "dtypeStr": "f",
+ "name": "exciting_geometry_atom_positions_x",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ],
+ "units": "m"
+ }, {
+ "description": "y component of atomic position",
+ "dtypeStr": "f",
+ "name": "exciting_geometry_atom_positions_y",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ],
+ "units": "m"
+ }, {
+ "description": "z component of atomic position",
+ "dtypeStr": "f",
+ "name": "exciting_geometry_atom_positions_z",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ],
+ "units": "m"
}, {
"description": "x component of lattice vector",
"dtypeStr": "f",
@@ -588,6 +405,49 @@
"exciting_section_reciprocal_lattice_vectors"
],
"units": "m^-1"
+ }, {
+ "description": "Maximum length of |G|",
+ "dtypeStr": "f",
+ "name": "exciting_gmaxvr",
+ "superNames": [
+ "section_system"
+ ],
+ "units": "m^-1"
+ }, {
+ "description": "G-vector grid size x",
+ "dtypeStr": "f",
+ "name": "exciting_gvector_size_x",
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "G-vector grid size y",
+ "dtypeStr": "f",
+ "name": "exciting_gvector_size_y",
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "G-vector grid size z",
+ "dtypeStr": "f",
+ "name": "exciting_gvector_size_z",
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "G-vector total",
+ "dtypeStr": "f",
+ "name": "exciting_gvector_total",
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Maximum Hamiltonian size",
+ "dtypeStr": "f",
+ "name": "exciting_hamiltonian_size",
+ "superNames": [
+ "section_system"
+ ]
}, {
"description": "Hartree energy",
"dtypeStr": "f",
@@ -608,6 +468,59 @@
"section_single_configuration_calculation"
],
"units": "J"
+ }, {
+ "description": "Interstitial charge",
+ "dtypeStr": "f",
+ "name": "exciting_interstitial_charge_scf_iteration",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ],
+ "units": "C"
+ }, {
+ "description": "Interstitial charge",
+ "dtypeStr": "f",
+ "name": "exciting_interstitial_charge",
+ "shape": [],
+ "superNames": [
+ "section_single_configuration_calculation"
+ ],
+ "units": "C"
+ }, {
+ "description": "K-points offset x component",
+ "dtypeStr": "f",
+ "name": "exciting_kpoint_offset_x",
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "K-points offset y component",
+ "dtypeStr": "f",
+ "name": "exciting_kpoint_offset_y",
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "K-points offset z component",
+ "dtypeStr": "f",
+ "name": "exciting_kpoint_offset_z",
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Angular momentum cut-off for the APW functions",
+ "dtypeStr": "f",
+ "name": "exciting_lmaxapw",
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Total number of local-orbitals",
+ "dtypeStr": "f",
+ "name": "exciting_lo",
+ "superNames": [
+ "section_system"
+ ]
}, {
"description": "Madelung energy",
"dtypeStr": "f",
@@ -628,6 +541,28 @@
"section_single_configuration_calculation"
],
"units": "J"
+ }, {
+ "description": "muffin-tin points",
+ "dtypeStr": "i",
+ "name": "exciting_muffin_tin_points",
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "muffin-tin radius",
+ "dtypeStr": "f",
+ "name": "exciting_muffin_tin_radius",
+ "superNames": [
+ "section_system"
+ ],
+ "units": "m"
+ }, {
+ "description": "Nuclear charge",
+ "dtypeStr": "f",
+ "name": "exciting_nuclear_charge",
+ "superNames": [
+ "section_system"
+ ]
}, {
"description": "Nuclear-nuclear energy",
"dtypeStr": "f",
@@ -649,12 +584,55 @@
],
"units": "J"
}, {
- "description": "dos values",
- "kindStr": "type_section",
- "name": "exciting_section_dos",
+ "description": "number k-points x",
+ "dtypeStr": "f",
+ "name": "exciting_number_kpoint_x",
"superNames": [
- "section_single_configuration_calculation"
+ "section_system"
]
+ }, {
+ "description": "number k-points y",
+ "dtypeStr": "f",
+ "name": "exciting_number_kpoint_y",
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "number k-points z",
+ "dtypeStr": "f",
+ "name": "exciting_number_kpoint_z",
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "number k-points",
+ "dtypeStr": "f",
+ "name": "exciting_number_kpoints",
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Mixing type for potential",
+ "dtypeStr": "C",
+ "name": "exciting_potential_mixing",
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Maximum number of plane-waves",
+ "dtypeStr": "f",
+ "name": "exciting_pw",
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Radius MT * Gmax",
+ "dtypeStr": "f",
+ "name": "exciting_rgkmax",
+ "superNames": [
+ "section_system"
+ ],
+ "units": "m"
}, {
"description": "bandstructure values",
"kindStr": "type_section",
@@ -662,6 +640,13 @@
"superNames": [
"section_single_configuration_calculation"
]
+ }, {
+ "description": "dos values",
+ "kindStr": "type_section",
+ "name": "exciting_section_dos",
+ "superNames": [
+ "section_single_configuration_calculation"
+ ]
}, {
"description": "lattice vectors",
"kindStr": "type_section",
@@ -669,28 +654,53 @@
"superNames": [
"section_system"
]
- }, {
+ }, {
"description": "reciprocal lattice vectors",
"kindStr": "type_section",
"name": "exciting_section_reciprocal_lattice_vectors",
"superNames": [
"section_system"
]
- },{
- "description": "muffin-tin radius",
- "dtypeStr": "f",
- "name": "exciting_muffin_tin_radius",
+ }, {
+ "description": "Smearing scheme for KS occupancies",
+ "dtypeStr": "C",
+ "name": "exciting_smearing_type",
"superNames": [
"section_system"
- ],
- "units": "m"
+ ]
}, {
- "description": "muffin-tin points",
- "dtypeStr": "i",
- "name": "exciting_muffin_tin_points",
+ "description": "Smearing width for KS occupancies",
+ "dtypeStr": "f",
+ "name": "exciting_smearing_width",
"superNames": [
"section_system"
]
+ }, {
+ "description": "scf iteration time",
+ "dtypeStr": "f",
+ "name": "exciting_time_scf_iteration",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "Total charge in muffin-tins",
+ "dtypeStr": "f",
+ "name": "exciting_total_MT_charge_scf_iteration",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ],
+ "units": "C"
+ }, {
+ "description": "Total charge in muffin-tins",
+ "dtypeStr": "f",
+ "name": "exciting_total_MT_charge",
+ "shape": [],
+ "superNames": [
+ "section_single_configuration_calculation"
+ ],
+ "units": "C"
}, {
"description": "unit cell volume",
"dtypeStr": "f",
@@ -700,44 +710,34 @@
],
"units": "m^3"
}, {
- "description": "labels of atom",
- "dtypeStr": "C",
- "name": "exciting_geometry_atom_labels",
- "repeats": true,
- "shape": [],
+ "description": "Valence charge",
+ "dtypeStr": "f",
+ "name": "exciting_valence_charge",
"superNames": [
"section_system"
]
}, {
- "description": "x component of atomic position",
+ "description": "Total number of valence states",
"dtypeStr": "f",
- "name": "exciting_geometry_atom_positions_x",
- "repeats": true,
- "shape": [],
+ "name": "exciting_valence_states",
"superNames": [
"section_system"
- ],
- "units": "m"
+ ]
}, {
- "description": "y component of atomic position",
+ "description": "Effective Wigner radius",
"dtypeStr": "f",
- "name": "exciting_geometry_atom_positions_y",
- "repeats": true,
- "shape": [],
+ "name": "exciting_wigner_radius",
"superNames": [
"section_system"
],
"units": "m"
}, {
- "description": "z component of atomic position",
- "dtypeStr": "f",
- "name": "exciting_geometry_atom_positions_z",
- "repeats": true,
- "shape": [],
+ "description": "index for exciting functional",
+ "dtypeStr": "i",
+ "name": "exciting_xc_functional",
"superNames": [
- "section_system"
- ],
- "units": "m"
+ "section_method"
+ ]
}, {
"description": "XC potential",
"dtypeStr": "f",
--
GitLab