Commit b6ff212b authored by Rosendo Valero Montero's avatar Rosendo Valero Montero
Browse files

Version of Gaussian metadata with method processing

parent fb40cc43
......@@ -189,7 +189,7 @@
"name": "x_gaussian_energy_total_scf_iteration",
"shape": [],
"superNames": [
"x_gaussian_section_scf_iteration"
"section_scf_iteration"
],
"units": "J"
}, {
......@@ -198,7 +198,7 @@
"name": "x_gaussian_delta_energy_total_scf_iteration",
"shape": [],
"superNames": [
"x_gaussian_section_scf_iteration"
"section_scf_iteration"
],
"units": "J"
}, {
......@@ -207,7 +207,7 @@
"name": "x_gaussian_energy_total_scf_converged",
"shape": [],
"superNames": [
"x_gaussian_section_single_configuration_calculation"
"section_single_configuration_calculation"
],
"units": "J"
}, {
......@@ -216,23 +216,15 @@
"name": "x_gaussian_single_configuration_calculation_converged",
"shape": [],
"superNames": [
"x_gaussian_section_single_configuration_calculation"
"section_single_configuration_calculation"
]
}, {
"description": "Every gaussian_section_scf_iteration section represents a self-consistent field (SCF) iteration.",
"kindStr": "type_section",
"name": "x_gaussian_section_scf_iteration",
"shape": [],
"superNames": [
"x_gaussian_section_single_configuration_calculation"
]
}, {
"description": "Check for SCF convergence and writes the total energy value to backend",
"kindStr": "type_section",
"name": "x_gaussian_section_total_scf_one_geometry",
"shape": [],
"superNames": [
"x_gaussian_section_single_configuration_calculation"
"section_single_configuration_calculation"
]
}, {
"description": "section that contains the execution times of the run",
......@@ -241,13 +233,6 @@
"superNames": [
"section_run"
]
}, {
"description": "Every section_single_configuration_calculation contains the values computed during a *single configuration calculation*, i.e., a calculation performed on a given configuration of the system (as defined in section_system) and a given computational method (e.g., exchange-correlation method, basis sets, as defined in section_method).",
"kindStr": "type_section",
"name": "x_gaussian_section_single_configuration_calculation",
"superNames": [
"section_run"
]
}, {
"description": "Every section_system contains the properties required to describe the physical system simulated, e.g., the given atomic configuration, the definition of periodic cell (if present), external potentials.",
"kindStr": "type_section",
......@@ -261,7 +246,7 @@
"name": "x_gaussian_total_charge",
"shape": [],
"superNames": [
"x_gaussian_section_system"
"section_system"
]
}, {
"description": "Number of atoms of the system.",
......@@ -269,7 +254,7 @@
"name": "x_gaussian_natoms",
"shape": [],
"superNames": [
"x_gaussian_section_system"
"section_system"
]
}, {
"description": "Target (user-imposed) value of the spin multiplicity $M=2S+1$, where $S$ is the total spin. It is an integer value. This value is not necessarly the value obtained at the end of the calculation. See spin_S2 for the converged value of the spin moment.",
......@@ -277,7 +262,7 @@
"name": "x_gaussian_spin_target_multiplicity",
"shape": [],
"superNames": [
"x_gaussian_section_system"
"section_system"
]
}, {
"description": "Section containing the SCF converged value of $S^2$, and the value resulting from the annihilation of the first spin contaminant.",
......@@ -285,7 +270,7 @@
"name": "x_gaussian_section_real_spin_squared",
"shape": [],
"superNames": [
"x_gaussian_section_single_configuration_calculation"
"section_single_configuration_calculation"
]
}, {
"description": "Real value of spin squared.",
......@@ -346,7 +331,7 @@
"shape": [],
"name": "x_gaussian_section_atom_forces",
"superNames": [
"x_gaussian_section_single_configuration_calculation"
"section_single_configuration_calculation"
]
}, {
"description": "Some forces on the atoms (i.e. minus derivatives of some energy with respect to the atom position).",
......@@ -355,7 +340,7 @@
"name": "x_gaussian_atom_forces_type",
"repeats": true,
"superNames": [
"x_gaussian_section_single_configuration_calculation"
"section_single_configuration_calculation"
]
}, {
"description": "Information on the self-consistent field (SCF) procedure.",
......@@ -364,7 +349,7 @@
"repeats": true,
"shape": [],
"superNames": [
"x_gaussian_section_single_configuration_calculation"
"section_single_configuration_calculation"
]
}, {
"description": "Value of the total charge of the system (in electronic units).",
......@@ -689,7 +674,7 @@
"kindStr": "type_section",
"name": "x_gaussian_section_molecular_multipoles",
"superNames": [
"x_gaussian_section_single_configuration_calculation"
"section_single_configuration_calculation"
]
}, {
"description": "Specifies whether a geometry optimization is converged.",
......@@ -1025,6 +1010,44 @@
"superNames": [
"x_gaussian_section_atomic_masses"
]
}, {
"description": "Section containing electronic structure method.",
"kindStr": "type_section",
"name": "x_gaussian_section_elstruc_method",
"superNames": [
"settings_elstruc_method"
]
}, {
"description": "Name of electronic structure method.",
"dtypeStr": "C",
"name": "x_gaussian_elstruc_method_name",
"repeats": false,
"shape": [],
"superNames": [
"x_gaussian_section_elstruc_method"
]
}, {
"description": "Parameters connected with the definition of the electronic structure method.",
"kindStr": "type_abstract_document_content",
"name": "settings_elstruc_method",
"superNames": [
"settings_elstruc"
]
}, {
"description": "Parameters connected with the definition of the electronic structure *method*. *Method* can include, e.g., post Hartree-Fock methods",
"kindStr": "type_abstract_document_content",
"name": "settings_elstruc",
"superNames": [
"section_method"
]
}, {
"description": "electronic structure method, basis set, etc.",
"dtypeStr": "C",
"name": "x_gaussian_settings",
"shape": [],
"superNames": [
"section_method"
]
}
]
}
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