Commit 0a0b64bc authored by Massimo Riello's avatar Massimo Riello
Browse files

Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info

parents c0aa0bf3 626d393a
......@@ -109,6 +109,47 @@
"configuration_core"
],
"units": "m"
}, {
"description": "Atom projected density of states (DOS) energies",
"dtypeStr": "f",
"name": "atom_projected_dos_energies",
"shape": [
"n_atom_projected_dos_values"
],
"superNames": [
"section_atom_projected_dos"
],
"units": "J"
}, {
"description": "Tuples of l and m values for which atom_projected_dos_values_lm are given. The integer numbers for m have a different meaning depending on atom_projected_dos_m_kind and this is described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/public-wiki/wikis/metainfo/m-kind).",
"dtypeStr": "i",
"name": "atom_projected_dos_lm",
"shape": [
"number_of_lm_atom_projected_dos",
2
],
"superNames": [
"section_atom_projected_dos"
]
}, {
"description": "String describing what the integer numbers of m in atom_projected_dos_lm mean as described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/public-wiki/wikis/metainfo/m-kind).",
"dtypeStr": "C",
"name": "atom_projected_dos_m_kind",
"shape": [],
"superNames": [
"section_atom_projected_dos"
]
}, {
"description": "Atom projected density of states (DOS) values, summed up over all l",
"dtypeStr": "f",
"name": "atom_projected_dos_values_total",
"shape": [
"max_spin_channel",
"n_atom_projected_dos_values"
],
"superNames": [
"section_atom_projected_dos"
]
}, {
"description": "mapping atom to molecules: molecule number, atom in molecule number.",
"dtypeStr": "i",
......@@ -166,22 +207,30 @@
"section_atomic_multipoles"
]
}, {
"description": "l and m value of the multipoles",
"description": "Tuples of l and m values for which the atomic multipoles are given. The integer numbers for m have a different meaning depending on atomic_multipole_m_kind and this is described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/public-wiki/wikis/metainfo/m-kind).",
"dtypeStr": "i",
"name": "atomic_multipole_lm",
"shape": [
2,
"section_atomic_multipoles"
"number_of_lm_atomic_multipoles",
2
],
"superNames": [
"section_atomic_multipoles"
]
}, {
"description": "String describing what the integer numbers of m in atomic_multipole_lm mean as described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/public-wiki/wikis/metainfo/m-kind).",
"dtypeStr": "C",
"name": "atomic_multipole_m_kind",
"shape": [],
"superNames": [
"section_atomic_multipoles"
]
}, {
"description": "value of the dipole (or monopole/charge for l = 0) of each atom calculated of atomic_multipole_kind",
"dtypeStr": "f",
"name": "atomic_multipole_value",
"shape": [
"number_of_atomic_multipoles",
"number_of_lm_atomic_multipoles",
"number_of_atoms"
],
"superNames": [
......@@ -1610,6 +1659,24 @@
"superNames": [
"section_molecule_type"
]
}, {
"description": "number of energy values for the atom projected density of states (DOS)",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "n_atom_projected_dos_values",
"shape": [],
"superNames": [
"section_atom_projected_dos"
]
}, {
"description": "number of energy values for the density of states (DOS)",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "n_dos_values",
"shape": [],
"superNames": [
"section_dos"
]
}, {
"description": "number of k points in each segment",
"dtypeStr": "i",
......@@ -1620,13 +1687,13 @@
"section_k_band"
]
}, {
"description": "string describing the method used to obtain the multipoles",
"description": "number of energy values for the species projected density of states (DOS)",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_atomic_multipoles",
"name": "n_species_projected_dos_values",
"shape": [],
"superNames": [
"section_atomic_multipoles"
"section_species_projected_dos"
]
}, {
"description": "Number of atoms in this molecule.",
......@@ -1772,6 +1839,33 @@
"superNames": [
"section_basis_set_atom_centered"
]
}, {
"description": "number of lm combinations for which atom projected density of states (DOS) are given",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_lm_atom_projected_dos",
"shape": [],
"superNames": [
"section_atom_projected_dos"
]
}, {
"description": "number of lm combinations for which atomic multipoles are given",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_lm_atomic_multipoles",
"shape": [],
"superNames": [
"section_atomic_multipoles"
]
}, {
"description": "number of lm combinations for which species projected density of states (DOS) are given",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_lm_species_projected_dos",
"shape": [],
"superNames": [
"section_species_projected_dos"
]
}, {
"description": "Number of constraints of this type",
"dtypeStr": "i",
......@@ -2027,6 +2121,14 @@
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Section collecting the information on a atom projected density of states (DOS) evaluation",
"kindStr": "type_section",
"name": "section_atom_projected_dos",
"repeats": true,
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Describes a type of atom in the system.",
"kindStr": "type_section",
......@@ -2225,6 +2327,14 @@
"superNames": [
"section_run"
]
}, {
"description": "Section collecting the information on a species projected density of states (DOS) evaluation",
"kindStr": "type_section",
"name": "section_species_projected_dos",
"repeats": true,
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Section to keep alternative values to stress_tensor that have been calculated",
"kindStr": "type_section",
......@@ -2493,6 +2603,59 @@
"superNames": [
"section_system_description"
]
}, {
"description": "Species projected density of states (DOS) energies",
"dtypeStr": "f",
"name": "species_projected_dos_energies",
"shape": [
"n_species_projected_dos_values"
],
"superNames": [
"section_species_projected_dos"
],
"units": "J"
}, {
"description": "Tuples of l and m values for which species_projected_dos_values_lm are given. The integer numbers for m have a different meaning depending on species_projected_dos_m_kind and this is described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/public-wiki/wikis/metainfo/m-kind).",
"dtypeStr": "i",
"name": "species_projected_dos_lm",
"shape": [
"number_of_lm_species_projected_dos",
2
],
"superNames": [
"section_species_projected_dos"
]
}, {
"description": "String describing what the integer numbers of m in species_projected_dos_lm mean as described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/public-wiki/wikis/metainfo/m-kind).",
"dtypeStr": "C",
"name": "species_projected_dos_m_kind",
"shape": [],
"superNames": [
"section_species_projected_dos"
]
}, {
"description": "Species projected density of states (DOS) values, divided into contributions from lm",
"dtypeStr": "f",
"name": "species_projected_dos_values_lm",
"shape": [
"max_spin_channel",
"number_of_lm_species_projected_dos",
"n_species_projected_dos_values"
],
"superNames": [
"section_species_projected_dos"
]
}, {
"description": "Species projected density of states (DOS) values, summed up over all l",
"dtypeStr": "f",
"name": "species_projected_dos_values_total",
"shape": [
"max_spin_channel",
"n_species_projected_dos_values"
],
"superNames": [
"section_species_projected_dos"
]
}, {
"description": "Value of the total spin moment operator $S^2$ during the scf iterations of XC_method. Can be used to calculate the spin contamination in spin unrestricted calculations.",
"dtypeStr": "f",
......
......@@ -486,6 +486,17 @@
"fhi_aims_controlInOut_method",
"settings_XC_functional"
]
}, {
"description": "Density of states (DOS) energies",
"dtypeStr": "f",
"name": "fhi_aims_dos_energies",
"shape": [
"fhi_aims_n_dos_values"
],
"superNames": [
"fhi_aims_section_dos"
],
"units": "J"
}, {
"description": "-",
"dtypeStr": "f",
......@@ -496,6 +507,17 @@
"section_dos"
],
"units": "J"
}, {
"description": "Reference to the single configuration calculation where the dos belongs to",
"dtypeStr": "r",
"name": "fhi_aims_dos_to_single_configuration_ref",
"referencedSections": [
"section_single_configuration_calculation"
],
"shape": [],
"superNames": [
"fhi_aims_section_dos"
]
}, {
"description": "-",
"dtypeStr": "C",
......@@ -505,6 +527,17 @@
"superNames": [
"section_dos"
]
}, {
"description": "Density of states (DOS) values",
"dtypeStr": "f",
"name": "fhi_aims_dos_values",
"shape": [
"max_spin_channel",
"fhi_aims_n_dos_values"
],
"superNames": [
"fhi_aims_section_dos"
]
}, {
"description": "Single eigenvalue of scaled ZORA",
"dtypeStr": "f",
......@@ -708,6 +741,15 @@
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "number of energy values for the density of states (DOS)",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "fhi_aims_n_dos_values",
"shape": [],
"superNames": [
"fhi_aims_section_dos"
]
}, {
"description": "-",
"dtypeStr": "C",
......@@ -791,6 +833,14 @@
"time_info",
"section_scf_iteration"
]
}, {
"description": "Section collecting the information on a density of states (DOS) evaluation. We need this extra section since we have to ensure that the parsed dos belongs to the last relaxation/MD step. We know this for sure only if section_run is closed. Therefore, this section belongs to section_run.",
"kindStr": "type_section",
"name": "fhi_aims_section_dos",
"repeats": true,
"superNames": [
"section_run"
]
}, {
"description": "section for full list of eigenvalues for different spin and kpoints of scaled ZORA",
"kindStr": "type_section",
......
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