Commit 85b95f5f authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

first stab at adding thermal properties to the public part

parent a3e20aac
......@@ -4,12 +4,7 @@
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}],
"metaInfos": [
{
"description": "Information about properties that concern phonopy calculations.",
"name": "x_phonopy_input",
"superNames": []
}, {
"metaInfos": [ {
"description": "Amplitude of the atom diplacement for the phonopy supercell",
"dtypeStr": "f",
"name": "x_phonopy_displacement",
......@@ -18,18 +13,21 @@
"x_phonopy_input"
],
"units": "m"
}, {
"description": "Information about properties that concern phonopy calculations.",
"kindStr": "type_abstract_document_content",
"name": "x_phonopy_input",
"superNames": [
"section_method"
]
}, {
"description": "Original cell from which the supercell for the DFT calculations was constructed",
"dtypeStr": "f",
"dtypeStr": "r",
"name": "x_phonopy_original_system_ref",
"shape": [
3,
3
],
"shape": [],
"superNames": [
"section_system"
],
"units": "m"
]
}, {
"description": "Symmetry threshold for the space group identification of the crystal for which the vibrational properties are to be calculated",
"dtypeStr": "f",
......@@ -39,38 +37,5 @@
"x_phonopy_input"
],
"units": "m"
}, {
"description": "Thermal properties calculated with phonopy",
"name": "x_phonopy_thermal_properties",
"superNames": []
}
{
"description": "Vibrational free energy calculated from phonon frequencies per unit cell",
"dtypeStr": "f",
"name": "x_phonopy_free_energy",
"shape": ["num_of_temperature_values"],
"superNames": [
"x_phonopy_thermal_properties"
],
"units": "J"
}, {
"description": "Heat Capacity calculated from vibrational free energy",
"dtypeStr": "f",
"name": "x_phonopy_heat_capacity",
"shape": ["num_of_temperature_values"],
"superNames": [
"x_phonopy_thermal_properties"
],
"units": "J*K**(-1)"
}, {
"description": "Temperatures at which properties such as the free energy are calculated",
"dtypeStr": "int",
"name": "x_phonopy_temperature",
"shape": ["num_of_temperature_values"],
"superNames": [
"x_phonopy_thermal_properties"
],
"units": "K"
}
]
}]
}
......@@ -1598,10 +1598,21 @@
"settings_geometry_optimization"
],
"units": "N"
}, {
"description": "Helmholz free energy per unit cell at constant volume.",
"dtypeStr": "f",
"name": "helmholz_free_energy",
"shape": [
"number_of_thermal_property_values"
],
"superNames": [
"section_thermal_properties"
],
"units": "J"
}, {
"description": "The matrix with the second derivative with respect to atom displacements",
"dtypeStr": "f",
"name": "hessian",
"name": "hessian_matrix",
"shape": [
"number_of_atoms",
"number_of_atoms",
......@@ -2063,6 +2074,15 @@
"superNames": [
"section_frame_sequence"
]
}, {
"description": "Number of thermal properties values.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_thermal_property_values",
"shape": [],
"superNames": [
"section_thermal_properties"
]
}, {
"description": "The number of evaluations of this user defined quantity in this sequence (i.e., trajectory, a frame is one section_single_configuration_calculation), most likely equal to number_of_frames_in_sequence.",
"dtypeStr": "i",
......@@ -2543,6 +2563,13 @@
"superNames": [
"section_run"
]
}, {
"description": "Thermal properties",
"kindStr": "type_section",
"name": "section_thermal_properties",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Section containing one of the exchange-correlation (XC) functionals that are combined to form the XC_functional used in the present section_method.",
"kindStr": "type_section",
......@@ -2956,6 +2983,35 @@
"superNames": [
"section_system"
]
}, {
"description": "Method used to calculate the thermodynamic quantities. Valid values are harmonic",
"dtypeStr": "C",
"name": "thermal_properties_calculation_method",
"superNames": [
"section_thermal_properties"
]
}, {
"description": "Heat capacity per cell unit at constant volume",
"dtypeStr": "f",
"name": "thermal_property_heat_capacity_C_v",
"shape": [
"number_of_thermal_property_values"
],
"superNames": [
"section_thermal_properties"
],
"units": "J*K**(-1)"
}, {
"description": "Temperatures at which properties such as the Helmholz free energy are calculated",
"dtypeStr": "f",
"name": "thermal_property_temperature",
"shape": [
"number_of_thermal_property_values"
],
"superNames": [
"section_thermal_properties"
],
"units": "K"
}, {
"description": "Wall time needed for a calculation, using calculation_method_current.",
"dtypeStr": "f",
......@@ -3189,6 +3245,17 @@
"superNames": [
"settings_van_der_Waals"
]
}, {
"description": "Vibrational free energy per unit cell at constant volume. It does not contain the ",
"dtypeStr": "f",
"name": "vibrational_free_energy_at_constant_volume",
"shape": [
"number_of_thermal_property_values"
],
"superNames": [
"section_thermal_properties"
],
"units": "J"
}, {
"derived": true,
"description": "String describing the exchange-correlation (XC) functional used for evaluating the energy value stored in energy_XC_functional, and related quantities (e.g., forces). It is a unique short name obtained combining the data stored in section_XC_functionals as described in the [XC\\_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional).",
......
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