"description":"Type of method used to do the sampling.\n\nAllowed values are:\n\n| Sampling method | Description |\n| ------------------------------ | -------------------------------- |\n| `\"geometry_optimization\"` | Geometry optimization |\n| `\"molecular_dynamics\"` | Molecular dynamics |\n| `\"montecarlo\"` | (Metropolis) Monte Carlo |\n| `\"steered_molecular_dynamics\"` | Steered molecular dynamics (with time dependent external forces) |\n| `\"meta_dynamics\"` | Biased molecular dynamics with history-dependent Hamiltonian |\n| `\"wang_landau_montecarlo\"` | Monte Carlo according to the Wang-Landau formulation. |\n| `\"blue_moon\"` | Blue Moon sampling |\n| `\"langevin_dynamics\"` | Langevin dynamics |",
"description":"Type of method used to do the sampling.\n\nAllowed values are:\n\n| Sampling method | Description |\n| ------------------------------ | -------------------------------- |\n| `\"geometry_optimization\"` | Geometry optimization |\n| `\"molecular_dynamics\"` | Molecular dynamics |\n| `\"montecarlo\"` | (Metropolis) Monte Carlo |\n| `\"steered_molecular_dynamics\"` | Steered molecular dynamics (with time dependent external forces) |\n| `\"meta_dynamics\"` | Biased molecular dynamics with history-dependent Hamiltonian |\n| `\"wang_landau_montecarlo\"` | Monte Carlo according to the Wang-Landau formulation. |\n| `\"blue_moon\"` | Blue Moon sampling |\n| `\"langevin_dynamics\"` | Langevin dynamics |\n| `\"taylor_expansion\"` | Taylor expansion of the potential energy surface |",
"dtypeStr":"C",
"name":"sampling_method",
"shape":[],
...
...
@@ -2550,7 +2550,7 @@
]
},
{
"description":"Order upto which the potential energy surface was expanded to in a taylor expansion",
"description":"Order upto which the potential energy surface was expanded to in a Taylor expansion (see sampling_method).",
"dtypeStr":"i",
"name":"sampling_method_expansion_order",
"shape":[],
...
...
@@ -2559,7 +2559,7 @@
]
},
{
"description":"The matrix that tranforms the unitcell into the suprecell in which the actual calculation is performed",
"description":"Specifies the matrix that transforms the unit-cell into the super-cell in which the actual calculation is performed.",
"dtypeStr":"i",
"name":"SC_matrix",
"shape":[
...
...
@@ -2836,7 +2836,7 @@
]
},
{
"description":"Thermodynamical properties",
"description":"Section that defines thermodynamical properties about the system in a section_frame_sequence.",
"kindStr":"type_section",
"name":"section_thermodynamical_properties",
"superNames":[
...
...
@@ -3306,7 +3306,7 @@
]
},
{
"description":"Method used to calculate the thermodynamic quantities.Valid values are harmonic",
"description":"Method used to calculate the thermodynamic quantities.\n\nValid values:\n\n * harmonic",