"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).",
"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.",
"description":"Octopus input parameter \"ConductivityFromForces\" of type \"logical\" in section \"Utilities::oct-conductivity_spectrum\"",
"dtypeStr":"b",
"name":"x_octopus_input_ConductivityFromForces",
"repeats":false,
"shape":[],
"superNames":[
"x_octopus_input"
]
},{
"description":"Octopus input parameter \"ConductivitySpectrumTimeStepFactor\" of type \"integer\" in section \"Utilities::oct-conductivity_spectrum\"",
"dtypeStr":"C",
...
...
@@ -1615,6 +1624,15 @@
"superNames":[
"x_octopus_input"
]
},{
"description":"Octopus input parameter \"IonsTimeDependentDisplacements\" of type \"block\" in section \"Time-Dependent::Propagation\"",
"description":"Octopus parser log entry \"ConductivitySpectrumTimeStepFactor\" of type \"integer\" in section \"Utilities::oct-conductivity_spectrum\"",
"dtypeStr":"C",
...
...
@@ -6824,6 +6923,15 @@
"superNames":[
"x_octopus_parserlog"
]
},{
"description":"Octopus parser log entry \"IonsTimeDependentDisplacements\" of type \"block\" in section \"Time-Dependent::Propagation\"",
