Skip to content

GitLab

Commit 972caa2e authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

metainfo normalization 

settings cleanup
parent 704ccce6
Hide whitespace changes
Inline Side-by-side
Showing with 320 additions and 249 deletions
meta_info/nomad_meta_info/common.nomadmetainfo.json
View file @ 972caa2e
......@@ -281,6 +281,239 @@
"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",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Maximum G for the pw basis for the Coulomb potential.",
"dtypeStr": "f",
"name": "gw_bare_coulomb_gmax",
"shape": [],
"superNames": [
"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",
"shape": [],
"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",
"shape": [],
"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",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Maximum frequency for the calculation of the self energy.",
"dtypeStr": "f",
"name": "gw_max_frequency",
"shape": [],
"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",
"shape": [],
"superNames": [
"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",
"shape": [],
"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",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "k/q-point grid size used in the GW calculation.",
"dtypeStr": "i",
"name": "gw_ngridq",
"shape": [
3
],
"superNames": [
"section_method"
]
}, {
"description": "Number of frequency points used in the calculation of the self energy.",
"dtypeStr": "i",
"name": "gw_number_of_frequencies",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Number of empty states used to compute the polarizability P",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "gw_polarizability_number_of_empty_states",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Methods to solve the quasi-particle equation: 'linearization', 'self-consistent'",
"dtypeStr": "C",
"name": "gw_qp_equation_treatment",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Linearization prefactor",
"dtypeStr": "f",
"name": "gw_qp_linearization_prefactor",
"shape": [
"number_of_spin_channels",
"number_of_eigenvalues_kpoints",
"number_of_eigenvalues"
],
"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",
"shape": [],
"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",
"shape": [],
"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",
"shape": [],
"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",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Number of poles used in the analytical continuation.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "gw_self_energy_c_number_of_poles",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Diagonal matrix elements of the correlation self-energy",
"dtypeStr": "f",
"name": "gw_self_energy_c",
"shape": [
"number_of_spin_channels",
"number_of_eigenvalues_kpoints",
"number_of_eigenvalues"
],
"superNames": [
"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",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Diagonal matrix elements of the exchange self-energy",
"dtypeStr": "f",
"name": "gw_self_energy_x",
"shape": [
"number_of_spin_channels",
"number_of_eigenvalues_kpoints",
"number_of_eigenvalues"
],
"superNames": [
"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",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "GW methodology: exciting test variable",
"dtypeStr": "C",
"name": "gw_type_test",
"shape": [],
"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",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Diagonal matrix elements of the exchange-correlation potential ",
"dtypeStr": "f",
"name": "gw_xc_potential",
"shape": [
"number_of_spin_channels",
"number_of_eigenvalues_kpoints",
"number_of_eigenvalues"
],
"superNames": [
"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",
......@@ -707,12 +940,16 @@
"description": "Some parameters that describe a constraint",
"kindStr": "type_abstract_document_content",
"name": "settings_constraint",
"superNames": []
"superNames": [
"settings_potential_energy_surface"
]
}, {
"description": "Some parameters that describe a bonded interaction.",
"kindStr": "type_abstract_document_content",
"name": "settings_interaction",
"superNames": []
"superNames": [
"settings_potential_energy_surface"
]
}, {
"description": "A meta info whose corresponding data has been shortened",
"dtypeStr": "C",
......@@ -952,238 +1189,5 @@
"superNames": [
"section_excited_states"
]
}, {
"description": "Linearization prefactor",
"dtypeStr": "f",
"name": "gw_qp_linearization_prefactor",
"shape": [
"number_of_spin_channels",
"number_of_eigenvalues_kpoints",
"number_of_eigenvalues"
],
"superNames": [
"section_eigenvalues"
]
}, {
"description": "Diagonal matrix elements of the exchange self-energy",
"dtypeStr": "f",
"name": "gw_self_energy_x",
"shape": [
"number_of_spin_channels",
"number_of_eigenvalues_kpoints",
"number_of_eigenvalues"
],
"superNames": [
"section_single_configuration_calculation"
],
"units": "J"
},{
"description": "Diagonal matrix elements of the exchange-correlation potential ",
"dtypeStr": "f",
"name": "gw_xc_potential",
"shape": [
"number_of_spin_channels",
"number_of_eigenvalues_kpoints",
"number_of_eigenvalues"
],
"superNames": [
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Diagonal matrix elements of the correlation self-energy",
"dtypeStr": "f",
"name": "gw_self_energy_c",
"shape": [
"number_of_spin_channels",
"number_of_eigenvalues_kpoints",
"number_of_eigenvalues"
],
"superNames": [
"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",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Methods to solve the quasi-particle equation: 'linearization', 'self-consistent'",
"dtypeStr": "C",
"name": "gw_qp_equation_treatment",
"shape": [],
"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",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Maximum frequency for the calculation of the self energy.",
"dtypeStr": "f",
"name": "gw_max_frequency",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Number of frequency points used in the calculation of the self energy.",
"dtypeStr": "i",
"name": "gw_number_of_frequencies",
"shape": [],
"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",
"shape": [],
"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",
"shape": [],
"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",
"shape": [],
"superNames": [
"section_method"
]
}, {
"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",
"shape": [],
"superNames": [
"section_method"
]
}, {
"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",
"shape": [],
"superNames": [
"section_method"
]
}, {
"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",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Number of poles used in the analytical continuation.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "gw_self_energy_c_number_of_poles",
"shape": [],
"superNames": [
"section_method"
]
},{
"description": "Maximum G for the pw basis for the Coulomb potential.",
"dtypeStr": "f",
"name": "gw_bare_coulomb_gmax",
"shape": [],
"superNames": [
"section_method"
],
"units": "m^-1"
}, {
"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",
"shape": [],
"superNames": [
"section_method"
],
"units": "m^-1"
}, {
"description": "Eigenvalue threshold below which the egenvectors are discarded in the construction of the radial basis set.",
"dtypeStr": "f",
"name": "gw_mixed_basis_tolerance",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Maximum l value used for the radial functions within the muffin-tin.",
"dtypeStr": "i",
"name": "gw_mixed_basis_lmax",
"shape": [],
"superNames": [
"section_method"
]
}, {
"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",
"shape": [],
"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",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Number of empty states used to compute the polarizability P",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "gw_polarizability_number_of_empty_states",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "GW methodology: exciting test variable",
"dtypeStr": "C",
"name": "gw_type_test",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "k/q-point grid size used in the GW calculation.",
"dtypeStr": "i",
"name": "gw_ngridq",
"shape": [
3
],
"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",
"shape": [],
"superNames": [
"section_method"
]
}]
}
meta_info/nomad_meta_info/public.nomadmetainfo.json
View file @ 972caa2e
......@@ -498,7 +498,8 @@
"name": "basis_set",
"shape": [],
"superNames": [
"section_method"
"settings_potential_energy_surface",
"settings_numerical_parameter"
]
}, {
"contains": [
......@@ -545,6 +546,14 @@
"superNames": [
"section_method"
]
}, {
"description": "repository pid of this calculation",
"dtypeStr": "C",
"name": "calculation_pid",
"shape": [],
"superNames": [
"section_calculation_info"
]
}, {
"description": "URL used to reference an externally stored calculation. The kind of relationship between the present and the referenced section_single_configuration_calculation is specified by calculation_to_calculation_kind.",
"dtypeStr": "C",
......@@ -1832,6 +1841,14 @@
"superNames": [
"section_system"
]
}, {
"description": "nomad uri identifying the main file corresponding to this calculation",
"dtypeStr": "C",
"name": "main_file_uri",
"shape": [],
"superNames": [
"section_calculation_info"
]
}, {
"description": "An array of the dimension of number_of_atoms where each atom (identified by the index in the array) is assigned to an atom-centered basis set, for this section_single_configuration_calculation. The actual definition of the atom-centered basis set is in the section_basis_set_atom_centered that is referred to by this metadata.",
"dtypeStr": "r",
......@@ -2355,6 +2372,22 @@
"superNames": [
"accessory_info"
]
}, {
"description": "id of the parser used to extract this information",
"dtypeStr": "C",
"name": "parser_id",
"shape": [],
"superNames": [
"section_calculation_info"
]
}, {
"description": "name of the parser used to extract this information",
"dtypeStr": "C",
"name": "parser_name",
"shape": [],
"superNames": [
"section_calculation_info"
]
}, {
"description": "This field is used for debugging messages of the parsing program associated with a run, see section_run.",
"dtypeStr": "C",
......@@ -2771,6 +2804,11 @@
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Information on this calculation (main file)",
"kindStr": "type_section",
"name": "section_calculation_info",
"superNames": []
}, {
"description": "Section that describes the relationship between different section_single_configuration_calculation sections.\n\nFor instance, one calculation is a perturbation performed using a self-consistent field (SCF) calculation as starting point, or a simulated system is partitioned in regions with different but connected Hamiltonians (e.g., QM/MM, or a region treated via Kohn-Sham DFT embedded into a region treated via orbital-free DFT).\n\nThe kind of relationship between the calculation defined in this section and the referenced one is described by calculation_to_calculation_kind. The referenced section_single_configuration_calculation is identified via calculation_to_calculation_ref (typically used for a section_single_configuration_calculation in the same section_run) or calculation_to_calculation_external_url.",
"kindStr": "type_section",
......@@ -3050,7 +3088,7 @@
"kindStr": "type_abstract_document_content",
"name": "settings_geometry_optimization",
"superNames": [
"section_sampling_method"
"settings_sampling"
]
}, {
"description": "Contains parameters for the GW-method in the post Hartree-Fock step, that expands the self-energy in terms of the single particle Green's function $G$ and the screened Coulomb interaction $W$.",
......@@ -3071,7 +3109,7 @@
"kindStr": "type_abstract_document_content",
"name": "settings_k_points",
"superNames": [
"section_method"
"settings_potential_energy_surface"
]
}, {
"description": "Contains parameters for the multi-configurational self-consistent-field (MCSCF) method.",
......@@ -3085,14 +3123,14 @@
"kindStr": "type_abstract_document_content",
"name": "settings_metadynamics",
"superNames": [
"section_sampling_method"
"settings_sampling"
]