Commit adcf4231 authored by Franz Knuth's avatar Franz Knuth
Browse files

common: added raw forces

parent a6d7c39e
......@@ -7,7 +7,20 @@
"name": "accessory_info",
"superNames": []
}, {
"description": "Forces on the atoms as minus gradient of energy_free.",
"description": "Forces on the atoms as minus gradient of energy_free without unitary forces cleaning and constraints.",
"dtypeStr": "f",
"name": "atom_forces_free_raw",
"repeats": true,
"shape": [
"number_of_atoms",
3
],
"superNames": [
"atom_forces_type"
],
"units": "N"
}, {
"description": "Forces on the atoms as minus gradient of energy_free including unitary forces cleaning and constraints if present.",
"dtypeStr": "f",
"name": "atom_forces_free",
"repeats": true,
......@@ -20,7 +33,33 @@
],
"units": "N"
}, {
"description": "Forces on the atoms as minus gradient of energy_total_T0.",
"description": "Forces on the atoms as minus gradient of energy_total without unitary forces cleaning and constraints.",
"dtypeStr": "f",
"name": "atom_forces_raw",
"repeats": true,
"shape": [
"number_of_atoms",
3
],
"superNames": [
"atom_forces_type"
],
"units": "N"
}, {
"description": "Forces on the atoms as minus gradient of energy_total_T0 without unitary forces cleaning and constraints.",
"dtypeStr": "f",
"name": "atom_forces_T0_raw",
"repeats": true,
"shape": [
"number_of_atoms",
3
],
"superNames": [
"atom_forces_type"
],
"units": "N"
}, {
"description": "Forces on the atoms as minus gradient of energy_total_T0 including unitary forces cleaning and constraints if present.",
"dtypeStr": "f",
"name": "atom_forces_T0",
"repeats": true,
......@@ -42,7 +81,7 @@
"section_single_configuration_calculation"
]
}, {
"description": "Forces on the atoms as minus gradient of energy_total.",
"description": "Forces on the atoms as minus gradient of energy_total including unitary forces cleaning and constraints if present.",
"dtypeStr": "f",
"name": "atom_forces",
"repeats": true,
......
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