Commit 18026b5f authored by Lauri Himanen's avatar Lauri Himanen
Browse files

New metas for CPMD.

parent 28e98e03
......@@ -81,6 +81,68 @@
"superNames": [
"section_method"
]
}, {
"description": "Contains information about the atomic kinds present in the calculation.",
"kindStr": "type_section",
"name": "x_cpmd_section_atom_kinds",
"superNames": [
"section_method"
]
}, {
"description": "Contains information about one atomic kind.",
"kindStr": "type_section",
"name": "x_cpmd_section_atom_kind",
"superNames": [
"x_cpmd_section_atom_kinds"
]
}, {
"description": "The label of the atomic kind.",
"dtypeStr": "C",
"name": "x_cpmd_atom_kind_label",
"shape": [],
"superNames": [
"x_cpmd_section_atom_kind"
]
}, {
"description": "The mass of the atomic kind.",
"dtypeStr": "f",
"name": "x_cpmd_atom_kind_mass",
"shape": [],
"superNames": [
"x_cpmd_section_atom_kind"
]
}, {
"description": "The width of the ionic charge distribution (RAGGIO) of the atomic kind.",
"dtypeStr": "f",
"name": "x_cpmd_atom_kind_raggio",
"shape": [],
"superNames": [
"x_cpmd_section_atom_kind"
]
}, {
"description": "The nonlinear core correction (NLCC) of the atomic kind.",
"dtypeStr": "C",
"name": "x_cpmd_atom_kind_nlcc",
"shape": [],
"superNames": [
"x_cpmd_section_atom_kind"
]
}, {
"description": "The angular part of the pseudopotential for the atomic kind.",
"dtypeStr": "C",
"name": "x_cpmd_atom_kind_pseudopotential_l",
"shape": [],
"superNames": [
"x_cpmd_section_atom_kind"
]
}, {
"description": "The type of the pseudopotential for the atomic kind.",
"dtypeStr": "C",
"name": "x_cpmd_atom_kind_pseudopotential_type",
"shape": [],
"superNames": [
"x_cpmd_section_atom_kind"
]
}, {
"description": "Contains information about the supercell.",
"kindStr": "type_section",
......@@ -216,12 +278,70 @@
"section_single_configuration_calculation"
]
}, {
"description": "Contains information about the self-consistent field iteration.",
"description": "Contains information about self-consistent field calculation",
"kindStr": "type_section",
"name": "x_cpmd_section_scf",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Contains information about the self-consistent field iteration.",
"kindStr": "type_section",
"name": "x_cpmd_section_scf_iteration",
"superNames": [
"x_cpmd_section_scf"
]
}, {
"description": "The scf step number.",
"dtypeStr": "i",
"name": "x_cpmd_scf_nfi",
"shape": [],
"superNames": [
"x_cpmd_section_scf_iteration"
]
}, {
"description": "GEMAX during SCF step.",
"dtypeStr": "f",
"name": "x_cpmd_scf_gemax",
"shape": [],
"superNames": [
"x_cpmd_section_scf_iteration"
]
}, {
"description": "CNORM during SCF step.",
"dtypeStr": "f",
"name": "x_cpmd_scf_cnorm",
"shape": [],
"superNames": [
"x_cpmd_section_scf_iteration"
]
}, {
"description": "The total energy (ETOT) during SCF step.",
"dtypeStr": "f",
"name": "x_cpmd_scf_etot",
"shape": [],
"unit": "J",
"superNames": [
"x_cpmd_section_scf_iteration"
]
}, {
"description": "The difference in total energy to the previous SCF energy (DETOT).",
"dtypeStr": "f",
"name": "x_cpmd_scf_detot",
"shape": [],
"unit": "J",
"superNames": [
"x_cpmd_section_scf_iteration"
]
}, {
"description": "The CPU time used during SCF step (TCPU).",
"dtypeStr": "f",
"name": "x_cpmd_scf_tcpu",
"shape": [],
"unit": "s",
"superNames": [
"x_cpmd_section_scf_iteration"
]
}, {
"description": "The final results after a single point calculation.",
"kindStr": "type_section",
......
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