"description":"section collecting the fitting parameters used to calculate the elastic constants",
"kindStr":"type_section",
"name":"x_elastic_section_fitting_parameters",
"superNames":[
"section_method"
]
},{
},{
"description":"number of deformed structures equally spaced in strain, which are generated between the maximum negative strain and the maximum positive one",
"description":"number of deformed structures equally spaced in strain, which are generated between the maximum negative strain and the maximum positive one",
"dtypeStr":"i",
"dtypeStr":"i",
...
@@ -28,7 +35,7 @@
...
@@ -28,7 +35,7 @@
"superNames":[
"superNames":[
"section_method"]
"section_method"]
},{
},{
"description":"Values of the energy/d2E/cross (depending on the value of x_elastic_strain_diagram_type)",
"description":"Values of the energy/d2E/cross-validation (depending on the value of x_elastic_strain_diagram_type)",
"dtypeStr":"f",
"dtypeStr":"f",
"name":"x_elastic_strain_diagram_values",
"name":"x_elastic_strain_diagram_values",
"shape":[
"shape":[
...
@@ -37,6 +44,20 @@
...
@@ -37,6 +44,20 @@
],
],
"superNames":[
"superNames":[
"x_elastic_section_strain_diagrams"]
"x_elastic_section_strain_diagrams"]
},{
"description":"eta values used to calculate the elastic constants",
"dtypeStr":"f",
"name":"x_elastic_fitting_parameters_eta",
"shape":["x_elastic_number_of_deformations"],
"superNames":[
"x_elastic_section_fitting_parameters"]
},{
"description":"polinomial order used to fit the Energy vs. volume curve and to calculate the elastic constants",
"description":"eta values used the strain diagrams",
"description":"eta values used the strain diagrams",
"dtypeStr":"f",
"dtypeStr":"f",
...
@@ -55,7 +76,7 @@
...
@@ -55,7 +76,7 @@
"superNames":[
"superNames":[
"x_elastic_section_strain_diagrams"]
"x_elastic_section_strain_diagrams"]
},{
},{
"description":"Kind of strain diagram. Possible values are: energy; cross (cross-validation error); d2E (second derivative of the energy wrt the strain)",
"description":"Kind of strain diagram. Possible values are: energy; cross-validation (cross-validation error); d2E (second derivative of the energy wrt the strain)",