Commit 0cd61d43 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

added fitting parameters

parent 3a029b99
...@@ -20,6 +20,13 @@ ...@@ -20,6 +20,13 @@
"superNames": [ "superNames": [
"section_single_configuration_calculation" "section_single_configuration_calculation"
] ]
}, {
"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",
"dtypeStr": "i",
"name": "x_elastic_fitting_parameters_polinomial_order",
"shape": ["x_elastic_number_of_deformations"],
"superNames": [
"x_elastic_section_fitting_parameters" ]
}, { }, {
"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)",
"dtypeStr": "C", "dtypeStr": "C",
"name": "x_elastic_strain_diagram_type", "name": "x_elastic_strain_diagram_type",
"shape": [], "shape": [],
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment