Commit aa7261ee authored by Adam Fekete's avatar Adam Fekete Committed by Mohamed, Fawzi Roberto (fawzi)

all the changes according to last meeting in Berlin

parent de819523
{
"type": "nomad_meta_info_1_0",
"description": "Common meta info, not specific to any code",
"dependencies": [ {
"dependencies": [
{
"relativePath": "public.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "Charge of each atom in the molecule.",
"dtypeStr": "f",
"name": "atom_in_molecule_charge",
"shape": [
"number_of_atoms_in_molecule"
],
"superNames": [
"settings_atom_in_molecule"
],
"units": "C"
}, {
"description": "Name (label) of each atom in the molecule.",
"dtypeStr": "C",
"name": "atom_in_molecule_name",
"shape": [
"number_of_atoms_in_molecule"
],
"superNames": [
"settings_atom_in_molecule"
]
}, {
"description": "Reference to the atom type of each atom in the molecule.",
"dtypeStr": "r",
"name": "atom_in_molecule_to_atom_type_ref",
"referencedSections": [
"section_atom_type"
],
"shape": [
"number_of_atoms_in_molecule"
],
"superNames": [
"settings_atom_in_molecule"
]
}, {
"description": "Table mapping atom to molecules: the first column is the index of the molecule and the second column the index of the atom, signifying that the atom in the second column belongs to the molecule in the first column in the same row.",
"dtypeStr": "i",
"name": "atom_to_molecule",
"shape": [
"number_of_topology_atoms",
2
],
"superNames": [
"section_topology"
]
}, {
"description": "Charge of the atom type.",
"dtypeStr": "f",
"name": "atom_type_charge",
"shape": [],
"superNames": [
"section_atom_type"
],
"units": "C"
}, {
"description": "Mass of the atom type.",
"dtypeStr": "f",
"name": "atom_type_mass",
"shape": [],
"superNames": [
"section_atom_type"
],
"units": "kg"
}, {
"description": "Name (label) of the atom type.",
"dtypeStr": "C",
"name": "atom_type_name",
"shape": [],
"superNames": [
"section_atom_type"
]
}, {
"description": "List of the indexes involved in this constraint. The fist atom has index 1, the last number_of_topology_atoms.",
"dtypeStr": "i",
"name": "constraint_atoms",
"shape": [
"number_of_constraints",
"number_of_atoms_per_constraint"
],
"superNames": [
"section_constraint"
]
}, {
"description": "Short and unique name for this constraint type. Valid names are described in the [constraint\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/constraint-kind).",
"dtypeStr": "C",
"name": "constraint_kind",
"shape": [],
"superNames": [
"section_constraint"
]
}, {
"description": "Explicit constraint parameters for this kind of constraint (depending on the constraint type, some might be given implicitly through other means).",
"dtypeStr": "D",
"name": "constraint_parameters",
"shape": [],
"superNames": [
"section_constraint"
]
}, {
}
],
"metaInfos": [
{
"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",
......@@ -110,7 +15,8 @@
"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",
......@@ -118,7 +24,8 @@
"superNames": [
"section_dft_plus_u_orbital"
]
}, {
},
{
"description": "DFT+U-orbital setting: value J (exchange interaction)",
"dtypeStr": "f",
"name": "dft_plus_u_orbital_J",
......@@ -127,7 +34,8 @@
"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",
......@@ -135,7 +43,8 @@
"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",
......@@ -144,7 +53,8 @@
"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",
......@@ -153,7 +63,8 @@
"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",
......@@ -161,7 +72,8 @@
"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",
"name": "energy_C_mGGA",
......@@ -171,7 +83,8 @@
"energy_type_C"
],
"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",
......@@ -184,7 +97,8 @@
"section_scf_iteration"
],
"units": "J"
}, {
},
{
"description": "Fermi energy (separates occupied from unoccupied single-particle states in metals)",
"dtypeStr": "f",
"name": "energy_reference_fermi",
......@@ -197,7 +111,8 @@
"section_single_configuration_calculation"
],
"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",
......@@ -210,7 +125,8 @@
"section_scf_iteration"
],
"units": "J"
}, {
},
{
"description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems)",
"dtypeStr": "f",
"name": "energy_reference_highest_occupied",
......@@ -223,7 +139,8 @@
"section_single_configuration_calculation"
],
"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",
......@@ -236,7 +153,8 @@
"section_scf_iteration"
],
"units": "J"
}, {
},
{
"description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems)",
"dtypeStr": "f",
"name": "energy_reference_lowest_unoccupied",
......@@ -249,7 +167,8 @@
"section_single_configuration_calculation"
],
"units": "J"
}, {
},
{
"description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the self consistent density of the target functional, scaled accordingly to the mixing parameter.",
"dtypeStr": "f",
"name": "energy_X_mGGA_scaled",
......@@ -260,7 +179,8 @@
"section_single_configuration_calculation"
],
"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",
"name": "energy_X_mGGA",
......@@ -270,7 +190,8 @@
"energy_type_X"
],
"units": "J"
}, {
},
{
"description": "Excitation energies.",
"dtypeStr": "f",
"name": "excitation_energies",
......@@ -281,7 +202,8 @@
"energy_value",
"section_excited_states"
]
}, {
},
{
"description": "Cutoff type for the calculation of the bare Coulomb potential: none, 0d, 1d, 2d. See Rozzi et al., PRB 73, 205119 (2006)",
"dtypeStr": "C",
"name": "gw_bare_coulomb_cutofftype",
......@@ -289,7 +211,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "GW Fermi energy",
"dtypeStr": "f",
"name": "gw_fermi_energy",
......@@ -298,7 +221,8 @@
"section_single_configuration_calculation"
],
"units": "J"
}, {
},
{
"description": "GW fundamental band gap",
"dtypeStr": "f",
"name": "gw_fundamental_gap",
......@@ -307,7 +231,8 @@
"section_single_configuration_calculation"
],
"units": "J"
}, {
},
{
"description": "GW optical band gap",
"dtypeStr": "f",
"name": "gw_optical_gap",
......@@ -316,7 +241,8 @@
"section_single_configuration_calculation"
],
"units": "J"
}, {
},
{
"description": "Maximum G for the pw basis for the Coulomb potential.",
"dtypeStr": "f",
"name": "gw_bare_coulomb_gmax",
......@@ -325,7 +251,8 @@
"section_method"
],
"units": "m^-1"
}, {
},
{
"description": "Auxillary basis set used for non-local operators: mixed - mixed basis set, Kotani and Schilfgaarde, Solid State Comm. 121, 461 (2002).",
"dtypeStr": "C",
"name": "gw_basis_set",
......@@ -333,7 +260,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "It specifies whether the core states are treated in the GW calculation: all - All electron calculation; val - Valence electron only calculation; vab - Core electrons are excluded from the mixed product basis; xal - All electron treatment of the exchange self-energy only",
"dtypeStr": "C",
"name": "gw_core_treatment",
......@@ -341,7 +269,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "Frequency integration grid type for the correlational self energy: 'eqdis' - equidistant frequencies from 0 to freqmax; 'gaulag' - Gauss-Laguerre quadrature from 0 to infinity; 'gauleg' - Gauss-Legendre quadrature from 0 to freqmax; 'gaule2' (default) - double Gauss-Legendre quadrature from 0 to freqmax and from freqmax to infinity.",
"dtypeStr": "C",
"name": "gw_frequency_grid_type",
......@@ -349,7 +278,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "Maximum frequency for the calculation of the self energy.",
"dtypeStr": "f",
"name": "gw_max_frequency",
......@@ -357,7 +287,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "Cut-off parameter for the truncation of the expansion of the plane waves in the interstitial region.",
"dtypeStr": "f",
"name": "gw_mixed_basis_gmax",
......@@ -366,7 +297,8 @@
"section_method"
],
"units": "m^-1"
}, {
},
{
"description": "Maximum l value used for the radial functions within the muffin-tin.",
"dtypeStr": "i",
"name": "gw_mixed_basis_lmax",
......@@ -374,7 +306,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "Eigenvalue threshold below which the egenvectors are discarded in the construction of the radial basis set.",
"dtypeStr": "f",
"name": "gw_mixed_basis_tolerance",
......@@ -382,7 +315,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "k/q-point grid size used in the GW calculation.",
"dtypeStr": "i",
"name": "gw_ngridq",
......@@ -392,7 +326,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "Number referring to the frequency used in the calculation of the self energy.",
"dtypeStr": "i",
"name": "gw_frequency_number",
......@@ -401,7 +336,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "Values of the frequency used in the calculation of the self energy.",
"dtypeStr": "f",
"name": "gw_frequency_values",
......@@ -411,7 +347,8 @@
"section_method"
],
"units": "J"
}, {
},
{
"description": "Weights of the frequency used in the calculation of the self energy.",
"dtypeStr": "f",
"name": "gw_frequency_weights",
......@@ -420,7 +357,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "Number of frequency points used in the calculation of the self energy.",
"dtypeStr": "i",
"name": "gw_number_of_frequencies",
......@@ -428,7 +366,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "Number of empty states used to compute the polarizability P",
"dtypeStr": "i",
"kindStr": "type_dimension",
......@@ -437,7 +376,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "Methods to solve the quasi-particle equation: 'linearization', 'self-consistent'",
"dtypeStr": "C",
"name": "gw_qp_equation_treatment",
......@@ -445,7 +385,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "Linearization prefactor",
"dtypeStr": "f",
"name": "gw_qp_linearization_prefactor",
......@@ -457,7 +398,8 @@
"superNames": [
"section_eigenvalues"
]
}, {
},
{
"description": "Type of volume averaging for the dynamically screened Coulomb potential: isotropic - Simple averaging along a specified direction using only diagonal components of the dielectric tensor; anisotropic - Anisotropic screening by C. Freysoldt et al., CPC 176, 1-13 (2007)",
"dtypeStr": "C",
"name": "gw_screened_coulomb_volume_average",
......@@ -465,7 +407,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "Model used to calculate the dinamically-screened Coulomb potential: 'rpa' - Full-frequency random-phase approximation; 'ppm' - Godby-Needs plasmon-pole model Godby and Needs, Phys. Rev. Lett. 62, 1169 (1989); 'ppm_hl' - Hybertsen and Louie, Phys. Rev. B 34, 5390 (1986); 'ppm_lh' - von der Linden and P. Horsh, Phys. Rev. B 37, 8351 (1988); 'ppm_fe' - Farid and Engel, Phys. Rev. B 47,15931 (1993); 'cdm' - Contour deformation method, Phys. Rev. B 67, 155208 (2003).)",
"dtypeStr": "C",
"name": "gw_screened_Coulomb",
......@@ -473,7 +416,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "Models for the correlation self-energy analytical continuation: 'pade' - Pade's approximant (by H. J. Vidberg and J. W. Serence, J. Low Temp. Phys. 29, 179 (1977)); 'mpf' - Multi-Pole Fitting (by H. N Rojas, R. W. Godby and R. J. Needs, Phys. Rev. Lett. 74, 1827 (1995)); 'cd' - contour deformation; 'ra' - real axis",
"dtypeStr": "C",
"name": "gw_self_energy_c_analytical_continuation",
......@@ -481,7 +425,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "Number of empty states to be used to calculate the correlation self energy.",
"dtypeStr": "i",
"name": "gw_self_energy_c_number_of_empty_states",
......@@ -489,7 +434,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "Number of poles used in the analytical continuation.",
"dtypeStr": "i",
"kindStr": "type_dimension",
......@@ -498,7 +444,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "Diagonal matrix elements of the correlation self-energy",
"dtypeStr": "f",
"name": "gw_self_energy_c",
......@@ -511,7 +458,8 @@
"section_single_configuration_calculation"
],
"units": "J"
}, {
},
{
"description": "Treatment of the integrable singular terms in the calculation of the self energy. Values: 'mpb' - Auxiliary function method by S. Massidda, M. Posternak, and A. Baldereschi, PRB 48, 5058 (1993); 'crg' - Auxiliary function method by P. Carrier, S. Rohra, and A. Goerling, PRB 75, 205126 (2007).",
"dtypeStr": "C",
"name": "gw_self_energy_singularity_treatment",
......@@ -519,7 +467,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "Diagonal matrix elements of the exchange self-energy",
"dtypeStr": "f",
"name": "gw_self_energy_x",
......@@ -532,7 +481,8 @@
"section_single_configuration_calculation"
],
"units": "J"
}, {
},
{
"description": "Exchange-correlation functional of the ground-state calculation. See XC_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional",
"dtypeStr": "C",
"name": "gw_starting_point",
......@@ -540,7 +490,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "GW methodology: exciting test variable",
"dtypeStr": "C",
"name": "gw_type_test",
......@@ -548,7 +499,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "GW methodology: G0W0; ev-scGW: (eigenvalues self-consistent GW) – Phys.Rev.B 34, 5390 (1986); qp-scGW: (quasi-particle self-consistent GW) – Phys. Rev. Lett. 96, 226402 (2006) scGW0: (self-consistent G with fixed W0) – Phys.Rev.B 54, 8411 (1996); scG0W: (self-consistent W with fixed G0); scGW: (self-consistent GW) – Phys. Rev. B 88, 075105 (2013)",
"dtypeStr": "C",
"name": "gw_type",
......@@ -556,7 +508,8 @@
"superNames": [
"section_method"
]
}, {
},
{
"description": "Diagonal matrix elements of the exchange-correlation potential ",
"dtypeStr": "f",
"name": "gw_xc_potential",
......@@ -569,7 +522,8 @@
"section_single_configuration_calculation"
],
"units": "J"
}, {
},
{
"description": "List of the indexes involved in this interaction. The fist atom has index 1, the last atom index number_of_topology_atoms.",
"dtypeStr": "i",
"name": "interaction_atoms",
......@@ -580,7 +534,8 @@
"superNames": [
"section_interaction"
]
}, {
},
{
"description": "Short and unique name for this interaction type. Valid names are described in the [interaction\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/interaction-kind).",
"dtypeStr": "C",
"name": "interaction_kind",
......@@ -588,7 +543,8 @@
"superNames": [
"section_interaction"
]
}, {
},
{
"description": "Explicit interaction parameters for this kind of interaction (depending on the interaction_kind some might be given implicitly through other means).",
"dtypeStr": "D",
"name": "interaction_parameters",
......@@ -596,7 +552,8 @@
"superNames": [
"section_interaction"
]
}, {
},
{
"description": "Reference to an atom-centered basis set defined in section_basis_set_atom_centered and to the atom kind as defined in section_method_atom_kind.",
"dtypeStr": "r",
"name": "mapping_section_method_basis_set_atom_centered",
......@@ -611,7 +568,8 @@
"superNames": [
"section_method_basis_set"
]
}, {
},
{
"description": "Reference to a cell-associated basis set.",
"dtypeStr": "r",
"name": "mapping_section_method_basis_set_cell_associated",
......@@ -622,7 +580,8 @@
"superNames": [
"section_method_basis_set"
]
}, {
},
{
"description": "String describing the use of the basis set, i.e, if it used for expanding a wavefunction or an electron density. Allowed values are listed in the [basis\\_set\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).",
"dtypeStr": "C",
"name": "method_basis_set_kind",
......@@ -630,18 +589,8 @@
"superNames": [
"section_method_basis_set"
]
}, {
"description": "Reference to the topology and force fields to be used.",
"dtypeStr": "r",
"name": "method_to_topology_ref",
"referencedSections": [
"section_topology"
],
"shape": [],
"superNames": [
"section_method"
]
}, {
},
{
"description": "List of the indexes involved in this constraint. The fist atom has index 1, the last index is number_of_atoms_in_molecule.",
"dtypeStr": "i",
"name": "molecule_constraint_atoms",
......@@ -652,7 +601,8 @@
"superNames": [
"section_molecule_constraint"
]
}, {
},
{
"description": "Short and unique name for this constraint type. Valid names are described in the [constraint\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/constraint-kind).",
"dtypeStr": "C",
"name": "molecule_constraint_kind",
......@@ -660,7 +610,8 @@
"superNames": [
"section_molecule_constraint"
]
}, {
},
{
"description": "Explicit constraint parameters for this kind of constraint (depending on the constraint type some might be given implicitly through other means).",
"dtypeStr": "D",
"name": "molecule_constraint_parameters",
......@@ -668,7 +619,8 @@
"superNames": [
"section_molecule_constraint"
]
}, {
},
{
"description": "List of the indexes involved in this bonded interaction within a molecule. The first atom has index 1, the last index is number_of_atoms_in_.",
"dtypeStr": "i",
"name": "molecule_interaction_atoms",
......@@ -679,7 +631,8 @@
"superNames": [
"section_molecule_interaction"
]
}, {
},
{
"description": "Short and unique name for this interaction type, used for bonded interactions for atoms in a molecule. Valid names are described in the [interaction\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/interaction-kind).",
"dtypeStr": "C",
"name": "molecule_interaction_kind",
......@@ -687,7 +640,8 @@
"superNames": [
"section_molecule_interaction"
]