Commit 87d00bd2 authored by Henning Glawe's avatar Henning Glawe

move DFT+U common definitions from FPLO to dft_plus_u_ common namespace

parent 7d4cf73e
......@@ -560,5 +560,71 @@
"superNames": [
"section_system"
]
}, {
"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).",
"name": "dft_plus_u_projection_type",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_method"
]
}, {
"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).",
"name": "dft_plus_u_functional",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Section for DFT+U-settings of a single orbital",
"name": "section_dft_plus_u_orbital",
"kindStr": "type_section",
"superNames": [
"section_method"
]
}, {
"description": "DFT+U-orbital setting: atom index (references index of atom_labels/atom_positions)",
"name": "dft_plus_u_orbital_atom",
"dtypeStr": "i",
"shape": [],
"superNames": [
"section_dft_plus_u_orbital"
]
}, {
"description": "DFT+U-orbital setting: orbital label (normally (n,l)), notation: '3d', '4f', ...",
"name": "dft_plus_u_orbital_label",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_dft_plus_u_orbital"
]
}, {
"description": "DFT+U-orbital setting: value U (on-site Coulomb interaction)",
"name": "dft_plus_u_orbital_U",
"dtypeStr": "f",
"shape": [],
"superNames": [
"energy_value",
"section_dft_plus_u_orbital"
]
}, {
"description": "DFT+U-orbital setting: value J (exchange interaction)",
"name": "dft_plus_u_orbital_J",
"dtypeStr": "f",
"shape": [],
"superNames": [
"energy_value",
"section_dft_plus_u_orbital"
]
}, {
"description": "DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses it",
"name": "dft_plus_u_orbital_U_effective",
"dtypeStr": "f",
"shape": [],
"superNames": [
"energy_value",
"section_dft_plus_u_orbital"
]
}]
}
......@@ -88,125 +88,72 @@
"section_method"
]
}, {
"description": "FPLO projection method for DFT+U calculation",
"name": "x_fplo_dftPu_projection",
"description": "FPLO notation of DFT+U projection",
"name": "x_fplo_dft_plus_u_projection_type",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "FPLO notation for DFT+U functional",
"name": "x_fplo_dftPu_functional",
"description": "FPLO notation of DFT+U functional",
"name": "x_fplo_dft_plus_u_functional",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Atom/Orbital dependent DFT+U properties",
"name": "x_fplo_section_dftPu_orbital",
"kindStr": "type_section",
"superNames": [
"section_method"
]
}, {
"description": "Atom/Orbital dependent DFT+U property: atom index",
"name": "x_fplo_dftPu_orbital_atom",
"dtypeStr": "i",
"shape": [],
"superNames": [
"x_fplo_section_dftPu_orbital"
]
}, {
"description": "Atom/Orbital dependent DFT+U property: orbital label (normally (n,l)), notation: '3d', '4f', ...",
"name": "x_fplo_dftPu_orbital_label",
"dtypeStr": "C",
"shape": [],
"superNames": [
"x_fplo_section_dftPu_orbital"
]
}, {
"description": "Atom/Orbital dependent DFT+U property: value U",
"name": "x_fplo_dftPu_orbital_U",
"dtypeStr": "f",
"shape": [],
"superNames": [
"energy_value",
"x_fplo_section_dftPu_orbital"
]
}, {
"description": "Atom/Orbital dependent DFT+U property: value J",
"name": "x_fplo_dftPu_orbital_J",
"dtypeStr": "f",
"shape": [],
"superNames": [
"energy_value",
"x_fplo_section_dftPu_orbital"
]
}, {
"description": "Atom/Orbital dependent DFT+U property: value Ueff",
"name": "x_fplo_dftPu_orbital_Ueff",
"dtypeStr": "f",
"shape": [],
"superNames": [
"energy_value",
"x_fplo_section_dftPu_orbital"
]
},
{
"description": "FPLO: Atom/Orbital dependent DFT+U property: element",
"name": "x_fplo_dftPu_orbital_element",
"name": "x_fplo_dft_plus_u_orbital_element",
"dtypeStr": "C",
"shape": [],
"superNames": [
"x_fplo_section_dftPu_orbital"
"section_dft_plus_u_orbital"
]
}, {
"description": "FPLO: Atom/Orbital dependent DFT+U property: species index",
"name": "x_fplo_dftPu_orbital_species",
"name": "x_fplo_dft_plus_u_orbital_species",
"dtypeStr": "i",
"shape": [],
"superNames": [
"x_fplo_section_dftPu_orbital"
"section_dft_plus_u_orbital"
]
}, {
"description": "FPLO: Atom/Orbital dependent DFT+U property: value F0",
"name": "x_fplo_dftPu_orbital_F0",
"name": "x_fplo_dft_plus_u_orbital_F0",
"dtypeStr": "f",
"shape": [],
"superNames": [
"energy_value",
"x_fplo_section_dftPu_orbital"
"section_dft_plus_u_orbital"
]
}, {
"description": "FPLO: Atom/Orbital dependent DFT+U property: value F2",
"name": "x_fplo_dftPu_orbital_F2",
"name": "x_fplo_dft_plus_u_orbital_F2",
"dtypeStr": "f",
"shape": [],
"superNames": [
"energy_value",
"x_fplo_section_dftPu_orbital"
"section_dft_plus_u_orbital"
]
}, {
"description": "FPLO: Atom/Orbital dependent DFT+U property: value F4",
"name": "x_fplo_dftPu_orbital_F4",
"name": "x_fplo_dft_plus_u_orbital_F4",
"dtypeStr": "f",
"shape": [],
"superNames": [
"energy_value",
"x_fplo_section_dftPu_orbital"
"section_dft_plus_u_orbital"
]
}, {
"description": "FPLO: Atom/Orbital dependent DFT+U property: value F6",
"name": "x_fplo_dftPu_orbital_F6",
"name": "x_fplo_dft_plus_u_orbital_F6",
"dtypeStr": "f",
"shape": [],
"superNames": [
"energy_value",
"x_fplo_section_dftPu_orbital"
"section_dft_plus_u_orbital"
]
}
]
......
......@@ -145,7 +145,7 @@
]
}, {
"description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U species",
"name": "x_fplo_t_dftPu_species_subshell_species",
"name": "x_fplo_t_dft_plus_u_species_subshell_species",
"dtypeStr": "i",
"shape": [],
"superNames": [
......@@ -153,7 +153,7 @@
]
}, {
"description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U element",
"name": "x_fplo_t_dftPu_species_subshell_element",
"name": "x_fplo_t_dft_plus_u_species_subshell_element",
"dtypeStr": "C",
"shape": [],
"superNames": [
......@@ -161,7 +161,7 @@
]
}, {
"description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U (n,l)subshell",
"name": "x_fplo_t_dftPu_species_subshell_subshell",
"name": "x_fplo_t_dft_plus_u_species_subshell_subshell",
"dtypeStr": "C",
"shape": [],
"superNames": [
......@@ -169,7 +169,7 @@
]
}, {
"description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U F0",
"name": "x_fplo_t_dftPu_species_subshell_F0",
"name": "x_fplo_t_dft_plus_u_species_subshell_F0",
"dtypeStr": "f",
"shape": [],
"superNames": [
......@@ -177,7 +177,7 @@
]
}, {
"description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U F2",
"name": "x_fplo_t_dftPu_species_subshell_F2",
"name": "x_fplo_t_dft_plus_u_species_subshell_F2",
"dtypeStr": "f",
"shape": [],
"superNames": [
......@@ -185,7 +185,7 @@
]
}, {
"description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U F4",
"name": "x_fplo_t_dftPu_species_subshell_F4",
"name": "x_fplo_t_dft_plus_u_species_subshell_F4",
"dtypeStr": "f",
"shape": [],
"superNames": [
......@@ -193,7 +193,7 @@
]
}, {
"description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U F6",
"name": "x_fplo_t_dftPu_species_subshell_F6",
"name": "x_fplo_t_dft_plus_u_species_subshell_F6",
"dtypeStr": "f",
"shape": [],
"superNames": [
......@@ -201,7 +201,7 @@
]
}, {
"description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U U",
"name": "x_fplo_t_dftPu_species_subshell_U",
"name": "x_fplo_t_dft_plus_u_species_subshell_U",
"dtypeStr": "f",
"shape": [],
"superNames": [
......@@ -209,7 +209,7 @@
]
}, {
"description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U J",
"name": "x_fplo_t_dftPu_species_subshell_J",
"name": "x_fplo_t_dft_plus_u_species_subshell_J",
"dtypeStr": "f",
"shape": [],
"superNames": [
......@@ -217,7 +217,7 @@
]
}, {
"description": "Temporary storage for FPLO per site DFT+U index",
"name": "x_fplo_t_dftPu_site_index",
"name": "x_fplo_t_dft_plus_u_site_index",
"dtypeStr": "i",
"shape": [],
"superNames": [
......@@ -225,7 +225,7 @@
]
}, {
"description": "Temporary storage for FPLO per site DFT+U element",
"name": "x_fplo_t_dftPu_site_element",
"name": "x_fplo_t_dft_plus_u_site_element",
"dtypeStr": "C",
"shape": [],
"superNames": [
......@@ -233,7 +233,7 @@
]
}, {
"description": "Temporary storage for FPLO per site DFT+U species",
"name": "x_fplo_t_dftPu_site_species",
"name": "x_fplo_t_dft_plus_u_site_species",
"dtypeStr": "i",
"shape": [],
"superNames": [
......@@ -241,7 +241,7 @@
]
}, {
"description": "Temporary storage for FPLO per site DFT+U (n,l)subshell",
"name": "x_fplo_t_dftPu_site_subshell",
"name": "x_fplo_t_dft_plus_u_site_subshell",
"dtypeStr": "C",
"shape": [],
"superNames": [
......@@ -249,7 +249,7 @@
]
}, {
"description": "Temporary storage for FPLO per site DFT+U ubi1",
"name": "x_fplo_t_dftPu_site_ubi1",
"name": "x_fplo_t_dft_plus_u_site_ubi1",
"dtypeStr": "i",
"shape": [],
"superNames": [
......@@ -257,7 +257,7 @@
]
}, {
"description": "Temporary storage for FPLO per site DFT+U ubi2",
"name": "x_fplo_t_dftPu_site_ubi2",
"name": "x_fplo_t_dft_plus_u_site_ubi2",
"dtypeStr": "i",
"shape": [],
"superNames": [
......
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