"description":"DFT+U-orbital setting: value J (exchange interaction)",
"dtypeStr":"f",
"name":"dft_plus_u_orbital_J",
"name":"dft_plus_u_orbital_j",
"shape":[],
"superNames":[
"energy_value",
...
...
@@ -47,7 +47,7 @@
{
"description":"DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses it",
"dtypeStr":"f",
"name":"dft_plus_u_orbital_U_effective",
"name":"dft_plus_u_orbital_u_effective",
"shape":[],
"superNames":[
"energy_value",
...
...
@@ -57,7 +57,7 @@
{
"description":"DFT+U-orbital setting: value U (on-site Coulomb interaction)",
"dtypeStr":"f",
"name":"dft_plus_u_orbital_U",
"name":"dft_plus_u_orbital_u",
"shape":[],
"superNames":[
"energy_value",
...
...
@@ -76,11 +76,11 @@
{
"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",
"name":"energy_c_mgga",
"repeats":false,
"shape":[],
"superNames":[
"energy_type_C"
"energy_type_c"
],
"units":"J"
},
...
...
@@ -171,7 +171,7 @@
{
"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",
"name":"energy_x_mgga_scaled",
"repeats":false,
"shape":[],
"superNames":[
...
...
@@ -183,11 +183,11 @@
{
"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",
"name":"energy_x_mgga",
"repeats":false,
"shape":[],
"superNames":[
"energy_type_X"
"energy_type_x"
],
"units":"J"
},
...
...
@@ -411,7 +411,7 @@
{
"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",
"name":"gw_screened_coulomb",
"shape":[],
"superNames":[
"section_method"
...
...
@@ -483,7 +483,7 @@
"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",
"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":[],
...
...
@@ -526,14 +526,26 @@
{
"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.",
"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.",