diff --git a/meta_info/nomad_meta_info/exciting.nomadmetainfo.json b/meta_info/nomad_meta_info/exciting.nomadmetainfo.json index 8182bf7faf4828b85c9e4f24ec2625c3cc9bf78a..d77b9572b669564f20a8172c511d9dc326bc102c 100644 --- a/meta_info/nomad_meta_info/exciting.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/exciting.nomadmetainfo.json @@ -1129,7 +1129,7 @@ "x_exciting_section_GW_qp_eigenvalues" ] }, { - "description": "Treatment of the integrable singular terms in the calculation of the self energy.", + "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": "x_exciting_GW_self_energy_singularity_treatment", "shape": [], @@ -1137,21 +1137,37 @@ "x_exciting_section_GW_settings" ] }, { - "description": "Models for the correlation self-energy analytical continuation.", + "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": "x_exciting_GW_self_energy_c_analytical_continuation", "shape": [], "superNames": [ "x_exciting_section_GW_settings" ] - }, { - "description": "Model used to calculate the dinamically-screened Coulomb potential", + }, { + "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": "x_exciting_GW_frequency_grid_type", + "shape": [], + "superNames": [ + "x_exciting_section_GW_settings" + ] + }, { + "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": "x_exciting_GW_screened_Coulomb", "shape": [], "superNames": [ "x_exciting_section_GW_settings" ] + }, { + "description": "Option for treating the core states 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": "x_exciting_GW_core_treatment", + "shape": [], + "superNames": [ + "x_exciting_section_GW_settings" + ] }, { "description": "Number of poles used in the analytical continuation.", "dtypeStr": "i", @@ -1161,7 +1177,15 @@ "superNames": [ "x_exciting_section_GW_settings" ] - },{ + }, { + "description": "Number of empty states to be used to calculate the correlation self energy.", + "dtypeStr": "i", + "name": "x_exciting_GW_self_energy_c_empty_states", + "shape": [], + "superNames": [ + "x_exciting_section_GW_settings" + ] + }, { "description": "Gives the number of eigenvalues, see eigenvalues_values.", "dtypeStr": "i", "kindStr": "type_dimension", @@ -1180,49 +1204,49 @@ "x_exciting_section_GW_settings" ] }, { - "description": "section_GW_dielectric_tensor", + "description": "Section containing the data of the dielectric tensor", "kindStr": "type_section", "name": "x_exciting_section_GW_dielectric_tensor", "superNames": [ "x_exciting_section_GW_settings" ] }, { - "description": "section containing all the GW metadata", + "description": "Section containing all the GW metadata", "kindStr": "type_section", "name": "x_exciting_section_GW", "superNames": [ "section_method" ] }, { - "description": "section containing the self energy", + "description": "Section containing the self energy", "kindStr": "type_section", "name": "x_exciting_section_GW_self_energy", "superNames": [ "x_exciting_section_GW_output" ] }, { - "description": "section containing the output", + "description": "Section grouping all GW outputs", "kindStr": "type_section", "name": "x_exciting_section_GW_output", "superNames": [ "x_exciting_section_GW" ] }, { - "description": "section containing the self energy", + "description": "Section containing the input parameters used in the GW calculation.", "kindStr": "type_section", "name": "x_exciting_section_GW_settings", "superNames": [ "x_exciting_section_GW" ] }, { - "description": "section containing all the GW metadata", + "description": "Section containing the description of the GW calculation, like the GW methodology and the starting point", "kindStr": "type_section", "name": "x_exciting_section_GW_method", "superNames": [ "x_exciting_section_GW" ] }, { - "description": "section containing the GW eigenvalues", + "description": "Section containing the GW eigenvalues", "kindStr": "type_section", "name": "x_exciting_section_GW_qp_eigenvalues", "superNames": [ @@ -1306,7 +1330,7 @@ "x_exciting_section_GW_method" ] }, { - "description": "GW methodology", + "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": "x_exciting_GW_type", "shape": [],