Commit 56ca7e7d authored by Luca's avatar Luca
Browse files

Common: Single inheritance to section_single_point_calculation, i.e., all sections, now.

parent 6f5b2565
......@@ -449,8 +449,7 @@
"shape": [],
"superNames": [
"energy_total_potential",
"section_energy_comparable",
"section_single_configuration_calculation"
"section_energy_comparable"
],
"units": "J"
}, {
......@@ -996,6 +995,31 @@
"stress_tensor_type"
],
"units": "Pa"
}, {
"description": "Assignent, for each section_basis_set, of a basis set (as given in section_basis_set_atom_centered) to an atom (as identified in section_atom).",
"dtypeStr": "r",
"name": "mapping_section_basis_set_atom_centered",
"referencedSections": [
"section_basis_set_atom_centered"
],
"shape": [
"number_of_atoms"
],
"superNames": [
"section_basis_set"
]
}, {
"description": "Assignement, for each section_basis_set, of the cell associated (i.e., non atom centered) parts of the basis set (as given in section_basis_set_cell_associated)",
"dtypeStr": "r",
"name": "mapping_section_basis_set_cell_associated",
"referencedSections": [
"section_basis_set_cell_associated"
],
"repeats": true,
"shape": [],
"superNames": [
"section_basis_set"
]
}, {
"description": "A debugging message of the computational program, associated with a single configuration calculation",
"dtypeStr": "C",
......@@ -1378,21 +1402,6 @@
"superNames": [
"section_basis_set"
]
}, {
"description": "Assignent, for each section_basis_set, of a basis set (as given in section_basis_set_atom_centered) to an atom (as identified in section_atom).",
"dtypeStr": "r",
"name": "section_basis_set_atom_centered_mapping",
"referencedSections": [
"section_atom",
"section_basis_set_atom_centered"
],
"shape": [
2,
"number_of_atoms"
],
"superNames": [
"section_basis_set"
]
}, {
"description": "Each section_basis_set_atom_centered contains the definition of a specific atom centered basis set for a specific atom",
"kindStr": "type_section",
......@@ -1400,18 +1409,6 @@
"superNames": [
"basis_set_description"
]
}, {
"description": "Assignement, for each section_basis_set, of the cell associated (i.e., non atom centered) parts of the basis set (as given in section_basis_set_cell_associated)",
"dtypeStr": "r",
"name": "section_basis_set_cell_associated_mapping",
"referencedSections": [
"section_basis_set_cell_associated"
],
"repeats": true,
"shape": [],
"superNames": [
"section_basis_set"
]
}, {
"description": "A cell associated (atom independent) basis set, e.g., planewaves",
"kindStr": "type_section",
......@@ -1497,8 +1494,7 @@
"kindStr": "type_section",
"name": "section_single_configuration_calculation",
"superNames": [
"section_method",
"section_system_description"
"section_run"
]
}, {
"description": "Every section_system_description contains the properties required to describe the physical system simulated, i.e., the given atomic configuration, the definition of periodic cell (if present), external potentials,...",
......@@ -1621,6 +1617,28 @@
"settings_single_configuration_method",
"section_method"
]
}, {
"description": "Reference to the method used for the calculation",
"dtypeStr": "r",
"name": "single_configuration_calculation_method_ref",
"referencedSections": [
"section_method"
],
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Reference to the system (atomic configuration, cell, ...) that is calculated",
"dtypeStr": "r",
"name": "single_configuration_calculation_system_description_ref",
"referencedSections": [
"section_system_description"
],
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "References to the source of the data (uri,...)",
"dtypeStr": "C",
......
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